Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10816. 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 17-Jan-2017 ****************************************** %chk=H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.71854 -1.13985 -0.45093 C 1.56536 -1.55533 0.12488 C 0.58452 -0.60623 0.64644 C 0.8854 0.81561 0.51352 C 2.13044 1.19725 -0.14381 C 3.01051 0.27128 -0.59307 H -1.24729 -0.46807 1.78922 H 3.45755 -1.84936 -0.82365 H 1.33659 -2.61442 0.23646 C -0.63169 -1.04393 1.10598 C -0.04261 1.76602 0.85092 H 2.32791 2.26471 -0.2488 H 3.94751 0.55245 -1.06845 H 0.06729 2.80556 0.56483 O -1.45961 1.18667 -0.5537 S -1.98376 -0.16856 -0.60365 O -3.2548 -0.65177 -0.16805 H -0.86706 1.59322 1.53304 H -0.88984 -2.0951 1.12622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718538 -1.139851 -0.450930 2 6 0 1.565357 -1.555325 0.124881 3 6 0 0.584517 -0.606234 0.646439 4 6 0 0.885395 0.815610 0.513515 5 6 0 2.130441 1.197247 -0.143806 6 6 0 3.010505 0.271276 -0.593069 7 1 0 -1.247288 -0.468070 1.789218 8 1 0 3.457547 -1.849358 -0.823646 9 1 0 1.336588 -2.614424 0.236461 10 6 0 -0.631694 -1.043933 1.105980 11 6 0 -0.042608 1.766016 0.850916 12 1 0 2.327908 2.264710 -0.248800 13 1 0 3.947512 0.552447 -1.068451 14 1 0 0.067292 2.805558 0.564831 15 8 0 -1.459614 1.186666 -0.553701 16 16 0 -1.983756 -0.168562 -0.603653 17 8 0 -3.254795 -0.651769 -0.168045 18 1 0 -0.867063 1.593215 1.533038 19 1 0 -0.889839 -2.095101 1.126218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458254 1.461110 0.000000 4 C 2.848578 2.496942 1.459396 0.000000 5 C 2.429446 2.822794 2.503380 1.458718 0.000000 6 C 1.448008 2.437289 2.862136 2.457014 1.354168 7 H 4.604056 3.444287 2.163456 2.797068 4.233074 8 H 1.090161 2.136947 3.458440 3.937768 3.391931 9 H 2.134633 1.089255 2.183236 3.470658 3.911987 10 C 3.695568 2.459900 1.371834 2.471937 3.770178 11 C 4.214593 3.760849 2.462248 1.370511 2.456646 12 H 3.432854 3.913284 3.476088 2.182168 1.090639 13 H 2.180730 3.397265 3.948813 3.456650 2.138336 14 H 4.860774 4.631960 3.451740 2.152166 2.710243 15 O 4.783325 4.138772 2.972086 2.603017 3.613395 16 S 4.803987 3.879443 2.889691 3.232443 4.359302 17 O 5.999913 4.912849 3.925019 4.445098 5.693875 18 H 4.925679 4.220530 2.780417 2.171452 3.457402 19 H 4.052195 2.705923 2.149567 3.463972 4.644847 6 7 8 9 10 6 C 0.000000 7 H 4.934645 0.000000 8 H 2.179473 5.556122 0.000000 9 H 3.437642 3.700582 2.491510 0.000000 10 C 4.228730 1.085075 4.592827 2.663952 0.000000 11 C 3.693351 2.706068 5.303411 4.633356 2.882342 12 H 2.135003 4.940003 4.304891 5.002414 4.641314 13 H 1.087671 6.016118 2.463466 4.306831 5.314669 14 H 4.052878 3.734151 5.923676 5.576302 3.949684 15 O 4.563053 2.876196 5.785221 4.784494 2.900959 16 S 5.013603 2.521492 5.699232 4.208648 2.348870 17 O 6.347176 2.809752 6.849786 5.009634 2.942378 18 H 4.615559 2.111657 6.008953 4.923557 2.681851 19 H 4.875282 1.792922 4.770967 2.453231 1.082591 11 12 13 14 15 11 C 0.000000 12 H 2.660342 0.000000 13 H 4.591054 2.495354 0.000000 14 H 1.083776 2.462701 4.774958 0.000000 15 O 2.077619 3.949743 5.468474 2.490656 0.000000 16 S 3.102647 4.963585 5.992982 3.797044 1.453913 17 O 4.147543 6.299122 7.357587 4.850410 2.598316 18 H 1.083917 3.719367 5.570554 1.811138 2.207007 19 H 3.962552 5.590396 5.935154 5.024710 3.730518 16 17 18 19 16 S 0.000000 17 O 1.427860 0.000000 18 H 2.986019 3.692547 0.000000 19 H 2.810811 3.057996 3.710754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0111487 0.6909050 0.5919634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3163539194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372774787945E-02 A.U. after 21 cycles NFock= 20 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08057 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84892 -0.77590 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63687 -0.61354 -0.59377 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54018 -0.53153 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48167 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40143 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01310 0.02282 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13863 0.14011 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23444 0.27925 0.28865 Alpha virt. eigenvalues -- 0.29454 0.29989 0.33109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055109 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259783 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795531 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142503 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069798 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221128 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821421 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858724 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543395 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089209 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856673 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852259 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638825 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801856 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633175 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852388 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823299 Mulliken charges: 1 1 C -0.055109 2 C -0.259783 3 C 0.204469 4 C -0.142503 5 C -0.069798 6 C -0.221128 7 H 0.178579 8 H 0.141276 9 H 0.160588 10 C -0.543395 11 C -0.089209 12 H 0.143327 13 H 0.154487 14 H 0.147741 15 O -0.638825 16 S 1.198144 17 O -0.633175 18 H 0.147612 19 H 0.176701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099195 3 C 0.204469 4 C -0.142503 5 C 0.073529 6 C -0.066641 10 C -0.188115 11 C 0.206144 15 O -0.638825 16 S 1.198144 17 O -0.633175 APT charges: 1 1 C -0.055109 2 C -0.259783 3 C 0.204469 4 C -0.142503 5 C -0.069798 6 C -0.221128 7 H 0.178579 8 H 0.141276 9 H 0.160588 10 C -0.543395 11 C -0.089209 12 H 0.143327 13 H 0.154487 14 H 0.147741 15 O -0.638825 16 S 1.198144 17 O -0.633175 18 H 0.147612 19 H 0.176701 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099195 3 C 0.204469 4 C -0.142503 5 C 0.073529 6 C -0.066641 10 C -0.188115 11 C 0.206144 15 O -0.638825 16 S 1.198144 17 O -0.633175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8214 Y= 0.5590 Z= -0.3788 Tot= 2.9011 N-N= 3.373163539194D+02 E-N=-6.031492344879D+02 KE=-3.430478023535D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.242 14.939 106.612 -18.810 -1.834 37.920 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000605 0.000001699 -0.000003154 2 6 -0.000002673 0.000001392 0.000000327 3 6 0.000010452 0.000002539 -0.000011297 4 6 0.000015440 -0.000011910 0.000017696 5 6 -0.000003518 0.000001220 -0.000001151 6 6 0.000001257 -0.000002968 -0.000001078 7 1 0.000004521 0.000000383 0.000008894 8 1 0.000000569 0.000000058 0.000000246 9 1 0.000001624 0.000000037 0.000003790 10 6 -0.000005793 -0.000004929 0.000006266 11 6 0.000004567 0.000015331 0.000022432 12 1 0.000000644 -0.000000007 0.000002490 13 1 -0.000000035 -0.000000256 -0.000000069 14 1 -0.000012273 -0.000001051 -0.000019242 15 8 0.000004902 0.000010181 -0.000010581 16 16 -0.000021218 -0.000000959 -0.000023437 17 8 -0.000002605 -0.000001705 0.000006155 18 1 0.000002978 -0.000004379 0.000002991 19 1 0.000001766 -0.000004676 -0.000001278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023437 RMS 0.000008207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2692 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.766432 -1.137507 -0.431991 2 6 0 1.611973 -1.553275 0.144375 3 6 0 0.632238 -0.603839 0.661605 4 6 0 0.931662 0.813546 0.528448 5 6 0 2.175179 1.197940 -0.124909 6 6 0 3.057691 0.271865 -0.573830 7 1 0 -1.197701 -0.469968 1.810999 8 1 0 3.504917 -1.848001 -0.804024 9 1 0 1.383893 -2.612402 0.256219 10 6 0 -0.594723 -1.038796 1.109997 11 6 0 -0.011436 1.761607 0.853624 12 1 0 2.372766 2.265352 -0.229540 13 1 0 3.994805 0.554883 -1.047740 14 1 0 0.094192 2.799381 0.557942 15 8 0 -1.399640 1.190717 -0.522903 16 16 0 -1.930091 -0.169333 -0.579353 17 8 0 -3.206218 -0.647837 -0.148766 18 1 0 -0.818276 1.592241 1.558643 19 1 0 -0.849864 -2.090886 1.130778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355669 0.000000 3 C 2.456733 1.459053 0.000000 4 C 2.845248 2.492424 1.454774 0.000000 5 C 2.428619 2.821152 2.499136 1.456355 0.000000 6 C 1.446125 2.436607 2.859366 2.455287 1.355718 7 H 4.603365 3.441723 2.165111 2.797594 4.231546 8 H 1.090216 2.137653 3.456630 3.934585 3.392220 9 H 2.135501 1.089165 2.182578 3.466373 3.910256 10 C 3.699303 2.463052 1.376836 2.469661 3.768334 11 C 4.215948 3.758581 2.458968 1.376224 2.461002 12 H 3.431531 3.911589 3.472151 2.181529 1.090576 13 H 2.179960 3.397551 3.946055 3.454580 2.139200 14 H 4.860033 4.628208 3.447049 2.155404 2.713191 15 O 4.773369 4.128506 2.958381 2.585066 3.596913 16 S 4.797542 3.871085 2.879983 3.222252 4.350770 17 O 5.999379 4.911285 3.923313 4.440305 5.689191 18 H 4.925879 4.219068 2.780546 2.174845 3.456964 19 H 4.053243 2.706041 2.151292 3.460110 4.641553 6 7 8 9 10 6 C 0.000000 7 H 4.934175 0.000000 8 H 2.178723 5.554452 0.000000 9 H 3.436506 3.697566 2.491418 0.000000 10 C 4.230039 1.085611 4.596231 2.668351 0.000000 11 C 3.698174 2.702540 5.304885 4.629880 2.871970 12 H 2.135802 4.939030 4.304820 5.000631 4.638723 13 H 1.087600 6.015383 2.464394 4.306839 5.315958 14 H 4.056054 3.731995 5.923357 5.571513 3.938397 15 O 4.551338 2.871542 5.776462 4.776903 2.878364 16 S 5.007260 2.518047 5.692778 4.201102 2.322300 17 O 6.345320 2.811842 6.849021 5.009257 2.925276 18 H 4.616704 2.111955 6.008949 4.921878 2.678360 19 H 4.874143 1.791945 4.771433 2.454894 1.082784 11 12 13 14 15 11 C 0.000000 12 H 2.666725 0.000000 13 H 4.595795 2.495229 0.000000 14 H 1.084232 2.469254 4.778155 0.000000 15 O 2.036628 3.933440 5.457084 2.446949 0.000000 16 S 3.076230 4.956273 5.987342 3.768876 1.460925 17 O 4.125147 6.294304 7.355910 4.824464 2.604608 18 H 1.084771 3.719332 5.570915 1.814163 2.198190 19 H 3.952402 5.586826 5.934379 5.013392 3.715620 16 17 18 19 16 S 0.000000 17 O 1.429290 0.000000 18 H 2.985013 3.692622 0.000000 19 H 2.789948 3.045001 3.708030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0251370 0.6935460 0.5933724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6695077587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.089558 0.002009 0.034234 Rot= 1.000000 0.000041 0.000020 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392331193797E-02 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159241 0.000282422 0.000019403 2 6 -0.000268658 0.000151759 0.000259965 3 6 0.000456349 0.000342607 -0.000537694 4 6 0.000252553 -0.000762473 -0.000481801 5 6 -0.000484471 -0.000000820 0.000210035 6 6 0.000016233 -0.000255370 0.000086653 7 1 0.000121433 -0.000115934 0.000052010 8 1 -0.000004623 0.000003384 0.000009015 9 1 -0.000002239 0.000008954 0.000013864 10 6 -0.001703329 0.000526417 -0.001627693 11 6 -0.002599599 -0.000531604 -0.001888175 12 1 -0.000025067 -0.000005666 0.000008452 13 1 -0.000005910 0.000011620 0.000018249 14 1 -0.000166251 -0.000076178 -0.000193183 15 8 0.002292611 0.001048381 0.002062219 16 16 0.001690871 -0.001072015 0.001830737 17 8 0.000125755 0.000376507 0.000189545 18 1 0.000189867 0.000053008 0.000056179 19 1 -0.000044767 0.000015002 -0.000087780 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599599 RMS 0.000804180 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 = 0.000003626 at pt 43 Maximum DWI gradient std dev = 0.071566004 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 0.26905 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.767017 -1.136079 -0.431613 2 6 0 1.610931 -1.552144 0.145835 3 6 0 0.633394 -0.602136 0.658468 4 6 0 0.931383 0.809775 0.525332 5 6 0 2.172518 1.197457 -0.123722 6 6 0 3.057545 0.270879 -0.573049 7 1 0 -1.193225 -0.474013 1.817614 8 1 0 3.504437 -1.847952 -0.803292 9 1 0 1.383502 -2.611316 0.257497 10 6 0 -0.605599 -1.034287 1.096499 11 6 0 -0.028874 1.755946 0.837973 12 1 0 2.370465 2.264716 -0.228371 13 1 0 3.994365 0.556116 -1.046048 14 1 0 0.075889 2.792439 0.535688 15 8 0 -1.386718 1.195226 -0.510513 16 16 0 -1.924708 -0.171610 -0.573885 17 8 0 -3.205639 -0.645764 -0.147648 18 1 0 -0.814551 1.591557 1.568611 19 1 0 -0.855657 -2.087777 1.119944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357605 0.000000 3 C 2.454734 1.456327 0.000000 4 C 2.841064 2.486859 1.449143 0.000000 5 C 2.427677 2.819281 2.493844 1.453267 0.000000 6 C 1.443587 2.435755 2.855748 2.453043 1.357835 7 H 4.602268 3.438096 2.167158 2.798583 4.229754 8 H 1.090273 2.138623 3.454227 3.930568 3.392689 9 H 2.136659 1.089054 2.181799 3.461216 3.908277 10 C 3.704056 2.466768 1.383377 2.467613 3.766637 11 C 4.218135 3.756524 2.455885 1.383863 2.466352 12 H 3.429864 3.909647 3.467382 2.180797 1.090493 13 H 2.178861 3.397955 3.942467 3.451874 2.140357 14 H 4.859125 4.624256 3.442241 2.159382 2.715629 15 O 4.763898 4.118827 2.945824 2.568101 3.580191 16 S 4.791944 3.863240 2.871922 3.213823 4.343300 17 O 5.999472 4.909889 3.922997 4.436942 5.685298 18 H 4.926310 4.217833 2.781581 2.178968 3.455704 19 H 4.054235 2.705521 2.153453 3.455848 4.637813 6 7 8 9 10 6 C 0.000000 7 H 4.933476 0.000000 8 H 2.177652 5.552016 0.000000 9 H 3.435008 3.693447 2.491257 0.000000 10 C 4.231959 1.085917 4.600397 2.673476 0.000000 11 C 3.704374 2.699654 5.307176 4.626526 2.860917 12 H 2.136883 4.938277 4.304702 4.998585 4.636341 13 H 1.087528 6.014384 2.465462 4.306792 5.317853 14 H 4.059290 3.731447 5.922925 5.566670 3.927183 15 O 4.539802 2.871232 5.768019 4.770087 2.857160 16 S 5.001865 2.519084 5.686683 4.193760 2.296616 17 O 6.344185 2.818078 6.848375 5.008768 2.908446 18 H 4.617795 2.114705 6.009143 4.920834 2.676118 19 H 4.872641 1.790232 4.771453 2.455960 1.083014 11 12 13 14 15 11 C 0.000000 12 H 2.674465 0.000000 13 H 4.601692 2.494987 0.000000 14 H 1.084744 2.475350 4.780950 0.000000 15 O 1.994132 3.916610 5.445302 2.405171 0.000000 16 S 3.050083 4.950109 5.982303 3.744213 1.470269 17 O 4.102621 6.290497 7.354706 4.801731 2.613311 18 H 1.085424 3.718416 5.570840 1.817122 2.192535 19 H 3.941736 5.583011 5.933329 5.002563 3.703853 16 17 18 19 16 S 0.000000 17 O 1.430833 0.000000 18 H 2.988561 3.697087 0.000000 19 H 2.771935 3.034569 3.706817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0382587 0.6959245 0.5946230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9853778105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= -0.000205 -0.000080 -0.000122 Rot= 1.000000 0.000032 0.000004 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464211973519E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.00D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318407 0.000586359 0.000059018 2 6 -0.000510628 0.000377723 0.000576064 3 6 0.000805200 0.000660847 -0.001167608 4 6 0.000320312 -0.001527193 -0.001138609 5 6 -0.001003240 -0.000076337 0.000501654 6 6 0.000018535 -0.000513001 0.000220546 7 1 0.000219638 -0.000200553 0.000136724 8 1 -0.000016119 0.000003674 0.000015608 9 1 -0.000011515 0.000025506 0.000026388 10 6 -0.003884300 0.001427057 -0.004107808 11 6 -0.006154399 -0.001624548 -0.004905586 12 1 -0.000059972 -0.000016116 0.000024652 13 1 -0.000012385 0.000031049 0.000039687 14 1 -0.000426217 -0.000162386 -0.000502198 15 8 0.005689502 0.002442305 0.005274003 16 16 0.004302279 -0.002395244 0.004547494 17 8 0.000240066 0.000823473 0.000463762 18 1 0.000298905 0.000065149 0.000181929 19 1 -0.000134070 0.000072236 -0.000245719 ------------------------------------------------------------------- Cartesian Forces: Max 0.006154399 RMS 0.001966086 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 = 0.000005263 at pt 68 Maximum DWI gradient std dev = 0.038536518 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26900 NET REACTION COORDINATE UP TO THIS POINT = 0.53805 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.767791 -1.134498 -0.431373 2 6 0 1.609751 -1.550972 0.147424 3 6 0 0.635179 -0.600315 0.655188 4 6 0 0.931714 0.805667 0.522100 5 6 0 2.169866 1.197022 -0.122281 6 6 0 3.057535 0.269568 -0.572350 7 1 0 -1.187464 -0.478807 1.825559 8 1 0 3.503813 -1.847994 -0.802865 9 1 0 1.383004 -2.610237 0.258431 10 6 0 -0.616717 -1.029707 1.083593 11 6 0 -0.046887 1.750454 0.822401 12 1 0 2.368330 2.264043 -0.227373 13 1 0 3.993850 0.557286 -1.044719 14 1 0 0.059912 2.786287 0.516360 15 8 0 -1.373600 1.200816 -0.498277 16 16 0 -1.919718 -0.174245 -0.568729 17 8 0 -3.205306 -0.644068 -0.146545 18 1 0 -0.809319 1.592064 1.579495 19 1 0 -0.860490 -2.084843 1.110847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359968 0.000000 3 C 2.452346 1.453054 0.000000 4 C 2.836289 2.480699 1.443063 0.000000 5 C 2.426734 2.817435 2.487999 1.449622 0.000000 6 C 1.440566 2.434855 2.851553 2.450375 1.360400 7 H 4.600839 3.433670 2.169461 2.799964 4.227783 8 H 1.090325 2.139799 3.451330 3.925957 3.393336 9 H 2.138053 1.088935 2.180928 3.455660 3.906318 10 C 3.709582 2.470888 1.391098 2.466072 3.765302 11 C 4.221056 3.754925 2.453424 1.393005 2.472389 12 H 3.428012 3.907717 3.462264 2.180008 1.090397 13 H 2.177509 3.398512 3.938323 3.448665 2.141745 14 H 4.858329 4.620598 3.437917 2.164007 2.717634 15 O 4.754923 4.109702 2.934237 2.551820 3.563361 16 S 4.786826 3.855569 2.864788 3.206369 4.336403 17 O 5.999962 4.908531 3.923521 4.434383 5.681785 18 H 4.926810 4.216801 2.783423 2.183507 3.453642 19 H 4.055370 2.704680 2.156032 3.451618 4.634037 6 7 8 9 10 6 C 0.000000 7 H 4.932550 0.000000 8 H 2.176320 5.548996 0.000000 9 H 3.433297 3.688657 2.491023 0.000000 10 C 4.234429 1.086166 4.605114 2.679151 0.000000 11 C 3.711575 2.697563 5.310159 4.623665 2.849951 12 H 2.138210 4.937755 4.304574 4.996547 4.634428 13 H 1.087474 6.013152 2.466577 4.306730 5.320299 14 H 4.062623 3.732397 5.922614 5.562335 3.916809 15 O 4.528539 2.873325 5.759962 4.763990 2.837326 16 S 4.997003 2.522215 5.680752 4.186434 2.271519 17 O 6.343439 2.826339 6.847808 5.008235 2.891843 18 H 4.618657 2.119445 6.009388 4.920450 2.675201 19 H 4.871070 1.788037 4.771323 2.456811 1.083272 11 12 13 14 15 11 C 0.000000 12 H 2.683109 0.000000 13 H 4.608400 2.494672 0.000000 14 H 1.085365 2.480861 4.783438 0.000000 15 O 1.951015 3.899471 5.433438 2.366043 0.000000 16 S 3.024435 4.944606 5.977625 3.723050 1.481216 17 O 4.080221 6.287214 7.353762 4.782094 2.623444 18 H 1.086085 3.716689 5.570251 1.819886 2.188293 19 H 3.931240 5.579329 5.932278 4.992840 3.694336 16 17 18 19 16 S 0.000000 17 O 1.432379 0.000000 18 H 2.994612 3.704087 0.000000 19 H 2.755599 3.025729 3.707006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0505832 0.6981409 0.5957511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2735240114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= -0.000143 -0.000069 -0.000060 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610120194716E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.99D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.34D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000591157 0.001038051 0.000067212 2 6 -0.000860041 0.000708495 0.001041230 3 6 0.001425849 0.001081198 -0.002064793 4 6 0.000579432 -0.002603422 -0.002008878 5 6 -0.001677607 -0.000181088 0.000983259 6 6 0.000061691 -0.000960881 0.000374818 7 1 0.000384478 -0.000323526 0.000332654 8 1 -0.000035670 0.000000552 0.000015761 9 1 -0.000024760 0.000049198 0.000039643 10 6 -0.006847166 0.002696004 -0.007304761 11 6 -0.011128804 -0.003101784 -0.009028709 12 1 -0.000102818 -0.000032855 0.000045341 13 1 -0.000025009 0.000056148 0.000055319 14 1 -0.000732929 -0.000277897 -0.000868286 15 8 0.010445486 0.004912887 0.009581149 16 16 0.007469514 -0.004541761 0.007874265 17 8 0.000232996 0.001240338 0.000864767 18 1 0.000465413 0.000104362 0.000413593 19 1 -0.000221212 0.000135982 -0.000413582 ------------------------------------------------------------------- Cartesian Forces: Max 0.011128804 RMS 0.003549050 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 = 0.000005496 at pt 68 Maximum DWI gradient std dev = 0.016230510 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 0.80711 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.768741 -1.132794 -0.431259 2 6 0 1.608447 -1.549781 0.149128 3 6 0 0.637464 -0.598532 0.651789 4 6 0 0.932575 0.801404 0.518797 5 6 0 2.167226 1.196654 -0.120611 6 6 0 3.057634 0.267980 -0.571724 7 1 0 -1.180670 -0.484197 1.834357 8 1 0 3.503081 -1.848110 -0.802678 9 1 0 1.382488 -2.609200 0.259140 10 6 0 -0.627951 -1.025137 1.071293 11 6 0 -0.065352 1.745114 0.806934 12 1 0 2.366358 2.263364 -0.226487 13 1 0 3.993261 0.558413 -1.043732 14 1 0 0.045638 2.780779 0.499231 15 8 0 -1.360343 1.207322 -0.486184 16 16 0 -1.915085 -0.177172 -0.563875 17 8 0 -3.205169 -0.642657 -0.145430 18 1 0 -0.802771 1.593568 1.590785 19 1 0 -0.864646 -2.082094 1.102947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362721 0.000000 3 C 2.449647 1.449259 0.000000 4 C 2.831119 2.474173 1.436871 0.000000 5 C 2.425830 2.815653 2.481827 1.445485 0.000000 6 C 1.437135 2.433932 2.846937 2.447377 1.363366 7 H 4.599080 3.428505 2.171901 2.801656 4.225585 8 H 1.090360 2.141161 3.447997 3.920934 3.394159 9 H 2.139655 1.088820 2.179913 3.449938 3.904428 10 C 3.715746 2.475302 1.399733 2.465107 3.764307 11 C 4.224637 3.753751 2.451673 1.403378 2.479023 12 H 3.426037 3.905840 3.457005 2.179106 1.090290 13 H 2.175949 3.399226 3.933788 3.445046 2.143341 14 H 4.857690 4.617217 3.434133 2.169093 2.719336 15 O 4.746420 4.101092 2.923581 2.536185 3.546477 16 S 4.782157 3.848079 2.858477 3.199838 4.330028 17 O 6.000795 4.907193 3.924708 4.432543 5.678583 18 H 4.927211 4.215803 2.785910 2.188174 3.450695 19 H 4.056656 2.703575 2.158897 3.447578 4.630284 6 7 8 9 10 6 C 0.000000 7 H 4.931351 0.000000 8 H 2.174764 5.545425 0.000000 9 H 3.431416 3.683304 2.490709 0.000000 10 C 4.237357 1.086454 4.610258 2.685277 0.000000 11 C 3.719633 2.696175 5.313740 4.621296 2.839137 12 H 2.139769 4.937365 4.304457 4.994568 4.632964 13 H 1.087447 6.011656 2.467739 4.306668 5.323211 14 H 4.066107 3.734496 5.922456 5.558479 3.907170 15 O 4.517545 2.877227 5.752281 4.758621 2.818867 16 S 4.992611 2.526886 5.674997 4.179247 2.247117 17 O 6.343004 2.836065 6.847315 5.007751 2.875545 18 H 4.619130 2.125851 6.009507 4.920559 2.675454 19 H 4.869461 1.785527 4.771079 2.457532 1.083597 11 12 13 14 15 11 C 0.000000 12 H 2.692537 0.000000 13 H 4.615796 2.494306 0.000000 14 H 1.086095 2.485985 4.785747 0.000000 15 O 1.907453 3.882134 5.421534 2.328861 0.000000 16 S 2.999302 4.939716 5.973266 3.704606 1.493519 17 O 4.057942 6.284380 7.353021 4.764792 2.634752 18 H 1.086818 3.714092 5.569035 1.822295 2.184919 19 H 3.920971 5.575821 5.931254 4.984036 3.686640 16 17 18 19 16 S 0.000000 17 O 1.433907 0.000000 18 H 3.002553 3.713039 0.000000 19 H 2.740519 3.018024 3.708410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0621220 0.7002097 0.5967644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5378526461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= -0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000016 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.851347907275E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000995502 0.001632023 0.000040809 2 6 -0.001319446 0.001101735 0.001653114 3 6 0.002308314 0.001478095 -0.003208707 4 6 0.001052202 -0.003861835 -0.003113793 5 6 -0.002476877 -0.000268795 0.001657232 6 6 0.000150366 -0.001610852 0.000545128 7 1 0.000614359 -0.000493070 0.000600794 8 1 -0.000063255 -0.000006304 0.000008446 9 1 -0.000039926 0.000075408 0.000047022 10 6 -0.010447367 0.004213662 -0.010949107 11 6 -0.017346894 -0.004865169 -0.014054906 12 1 -0.000150179 -0.000052911 0.000064259 13 1 -0.000044402 0.000086362 0.000062169 14 1 -0.001037982 -0.000401294 -0.001223265 15 8 0.016333200 0.008531335 0.014769953 16 16 0.010966989 -0.007575194 0.011602039 17 8 0.000104025 0.001619375 0.001374465 18 1 0.000707814 0.000194198 0.000706848 19 1 -0.000306443 0.000203232 -0.000582501 ------------------------------------------------------------------- Cartesian Forces: Max 0.017346894 RMS 0.005482716 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 = 0.000003983 at pt 69 Maximum DWI gradient std dev = 0.008381274 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 1.07619 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.769836 -1.131012 -0.431226 2 6 0 1.607054 -1.548599 0.150923 3 6 0 0.640017 -0.596957 0.648292 4 6 0 0.933766 0.797222 0.515407 5 6 0 2.164612 1.196364 -0.118764 6 6 0 3.057814 0.266189 -0.571139 7 1 0 -1.173194 -0.490008 1.843439 8 1 0 3.502265 -1.848285 -0.802668 9 1 0 1.381995 -2.608237 0.259662 10 6 0 -0.639176 -1.020611 1.059515 11 6 0 -0.084123 1.739846 0.791520 12 1 0 2.364513 2.262703 -0.225708 13 1 0 3.992609 0.559523 -1.043025 14 1 0 0.032758 2.775790 0.483967 15 8 0 -1.346994 1.214597 -0.474175 16 16 0 -1.910708 -0.180351 -0.559250 17 8 0 -3.205182 -0.641435 -0.144294 18 1 0 -0.795185 1.595932 1.601875 19 1 0 -0.868416 -2.079506 1.095744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365774 0.000000 3 C 2.446774 1.445046 0.000000 4 C 2.825837 2.467598 1.430972 0.000000 5 C 2.424997 2.813970 2.475634 1.440996 0.000000 6 C 1.433415 2.433009 2.842142 2.444209 1.366631 7 H 4.597007 3.422719 2.174293 2.803553 4.223155 8 H 1.090368 2.142656 3.444354 3.915765 3.395134 9 H 2.141406 1.088718 2.178718 3.444338 3.902651 10 C 3.722346 2.479891 1.408872 2.464694 3.763582 11 C 4.228713 3.752908 2.450620 1.414524 2.486121 12 H 3.424007 3.904052 3.451871 2.178054 1.090172 13 H 2.174254 3.400083 3.929105 3.441181 2.145087 14 H 4.857189 4.614073 3.430917 2.174290 2.720786 15 O 4.738356 4.092969 2.913738 2.520980 3.529593 16 S 4.777828 3.840716 2.852703 3.193990 4.324073 17 O 6.001904 4.905885 3.926286 4.431234 5.675636 18 H 4.927383 4.214747 2.788886 2.192629 3.446832 19 H 4.058098 2.702314 2.161836 3.443867 4.626620 6 7 8 9 10 6 C 0.000000 7 H 4.929853 0.000000 8 H 2.173050 5.541365 0.000000 9 H 3.429420 3.677531 2.490305 0.000000 10 C 4.240592 1.086855 4.615659 2.691738 0.000000 11 C 3.728307 2.695340 5.317735 4.619329 2.828432 12 H 2.141508 4.937019 4.304368 4.992692 4.631856 13 H 1.087457 6.009884 2.468957 4.306622 5.326436 14 H 4.069682 3.737368 5.922414 5.555043 3.898130 15 O 4.506796 2.882225 5.744952 4.753941 2.801672 16 S 4.988562 2.532337 5.669351 4.172187 2.223338 17 O 6.342798 2.846575 6.846882 5.007362 2.859600 18 H 4.619070 2.133633 6.009371 4.921045 2.676712 19 H 4.867861 1.782819 4.770774 2.458239 1.084031 11 12 13 14 15 11 C 0.000000 12 H 2.702582 0.000000 13 H 4.623685 2.493898 0.000000 14 H 1.086937 2.490779 4.787898 0.000000 15 O 1.863522 3.864653 5.409627 2.293267 0.000000 16 S 2.974584 4.935309 5.969137 3.688378 1.506948 17 O 4.035747 6.281890 7.352428 4.749357 2.646987 18 H 1.087656 3.710571 5.567101 1.824082 2.181718 19 H 3.910897 5.572508 5.930292 4.975971 3.680326 16 17 18 19 16 S 0.000000 17 O 1.435427 0.000000 18 H 3.011649 3.723305 0.000000 19 H 2.726200 3.011015 3.710846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0729739 0.7021666 0.5976803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7848341295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= -0.000057 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120114646790E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001482474 0.002270086 0.000003159 2 6 -0.001824687 0.001481778 0.002334861 3 6 0.003211992 0.001652943 -0.004479041 4 6 0.001578878 -0.004977094 -0.004370483 5 6 -0.003290414 -0.000304908 0.002438308 6 6 0.000267795 -0.002356789 0.000733343 7 1 0.000866516 -0.000681922 0.000867417 8 1 -0.000094722 -0.000016575 -0.000003737 9 1 -0.000051420 0.000097533 0.000048185 10 6 -0.014180313 0.005772090 -0.014602949 11 6 -0.024034682 -0.006765562 -0.019436769 12 1 -0.000195899 -0.000071447 0.000079530 13 1 -0.000068962 0.000119365 0.000060940 14 1 -0.001309412 -0.000513181 -0.001524976 15 8 0.022628096 0.012869085 0.020296828 16 16 0.014511776 -0.011153956 0.015397420 17 8 -0.000089803 0.001985629 0.001936834 18 1 0.000990745 0.000324683 0.000979971 19 1 -0.000397959 0.000268240 -0.000758841 ------------------------------------------------------------------- Cartesian Forces: Max 0.024034682 RMS 0.007549040 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 = 0.000001676 at pt 25 Maximum DWI gradient std dev = 0.005516336 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 1.34529 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.771032 -1.129212 -0.431229 2 6 0 1.605621 -1.547457 0.152776 3 6 0 0.642575 -0.595727 0.644717 4 6 0 0.935049 0.793341 0.511911 5 6 0 2.162054 1.196151 -0.116792 6 6 0 3.058041 0.264289 -0.570559 7 1 0 -1.165403 -0.496045 1.852264 8 1 0 3.501389 -1.848510 -0.802769 9 1 0 1.381563 -2.607368 0.260049 10 6 0 -0.650271 -1.016130 1.048118 11 6 0 -0.103057 1.734531 0.776074 12 1 0 2.362763 2.262080 -0.225007 13 1 0 3.991900 0.560639 -1.042520 14 1 0 0.020928 2.771169 0.470187 15 8 0 -1.333590 1.222480 -0.462172 16 16 0 -1.906468 -0.183738 -0.554756 17 8 0 -3.205287 -0.640305 -0.143134 18 1 0 -0.786884 1.598980 1.612219 19 1 0 -0.872100 -2.077026 1.088751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369005 0.000000 3 C 2.443889 1.440574 0.000000 4 C 2.820737 2.461297 1.425725 0.000000 5 C 2.424260 2.812414 2.469725 1.436337 0.000000 6 C 1.429557 2.432111 2.837429 2.441052 1.370060 7 H 4.594644 3.416474 2.176440 2.805524 4.220507 8 H 1.090345 2.144210 3.440566 3.910736 3.396225 9 H 2.143230 1.088633 2.177331 3.439133 3.901017 10 C 3.729151 2.484550 1.418069 2.464740 3.763027 11 C 4.233082 3.752269 2.450168 1.425932 2.493549 12 H 3.421998 3.902378 3.447104 2.176834 1.090045 13 H 2.172509 3.401049 3.924530 3.437258 2.146901 14 H 4.856809 4.611131 3.428250 2.179257 2.722066 15 O 4.730680 4.085299 2.904533 2.505937 3.512763 16 S 4.773697 3.833419 2.847120 3.188523 4.318423 17 O 6.003200 4.904622 3.927943 4.430216 5.672884 18 H 4.927218 4.213564 2.792160 2.196540 3.442090 19 H 4.059692 2.701035 2.164636 3.440573 4.623106 6 7 8 9 10 6 C 0.000000 7 H 4.928048 0.000000 8 H 2.171266 5.536904 0.000000 9 H 3.427376 3.671494 2.489801 0.000000 10 C 4.243956 1.087429 4.621138 2.698414 0.000000 11 C 3.737321 2.694853 5.321931 4.617625 2.817727 12 H 2.143358 4.936625 4.304326 4.990948 4.630970 13 H 1.087503 6.007839 2.470239 4.306602 5.329796 14 H 4.073285 3.740616 5.922453 5.551950 3.889492 15 O 4.496254 2.887600 5.737944 4.749884 2.785548 16 S 4.984710 2.537806 5.663735 4.165218 2.200025 17 O 6.342733 2.857193 6.846486 5.007103 2.844017 18 H 4.618373 2.142436 6.008880 4.921778 2.678746 19 H 4.866320 1.780022 4.770479 2.459066 1.084601 11 12 13 14 15 11 C 0.000000 12 H 2.713068 0.000000 13 H 4.631844 2.493455 0.000000 14 H 1.087915 2.495327 4.789921 0.000000 15 O 1.819247 3.847082 5.397748 2.258860 0.000000 16 S 2.950110 4.931236 5.965129 3.673804 1.521253 17 O 4.013555 6.279628 7.351916 4.735270 2.659888 18 H 1.088638 3.706127 5.564402 1.825055 2.178012 19 H 3.900918 5.569393 5.929426 4.968412 3.674926 16 17 18 19 16 S 0.000000 17 O 1.436947 0.000000 18 H 3.021147 3.734212 0.000000 19 H 2.712116 3.004242 3.714068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0833020 0.7040555 0.5985231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0223953937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165812714839E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.88D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001953680 0.002806710 -0.000004282 2 6 -0.002261033 0.001761352 0.002963897 3 6 0.003788709 0.001471539 -0.005693747 4 6 0.001884911 -0.005607517 -0.005627321 5 6 -0.003966432 -0.000280964 0.003187229 6 6 0.000380505 -0.003018664 0.000944004 7 1 0.001082702 -0.000851855 0.001049864 8 1 -0.000123939 -0.000028929 -0.000016100 9 1 -0.000053892 0.000109916 0.000045742 10 6 -0.017405130 0.007154274 -0.017823902 11 6 -0.030114908 -0.008638693 -0.024460996 12 1 -0.000233505 -0.000083709 0.000091730 13 1 -0.000095333 0.000151749 0.000055659 14 1 -0.001519126 -0.000601551 -0.001741893 15 8 0.028354697 0.017197469 0.025437988 16 16 0.017837595 -0.014716003 0.018917922 17 8 -0.000263115 0.002379557 0.002477477 18 1 0.001256387 0.000468033 0.001143977 19 1 -0.000502773 0.000327285 -0.000947247 ------------------------------------------------------------------- Cartesian Forces: Max 0.030114908 RMS 0.009455936 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 = 0.000004929 at pt 27 Maximum DWI gradient std dev = 0.004458816 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 1.61440 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.772285 -1.127448 -0.431223 2 6 0 1.604200 -1.546382 0.154655 3 6 0 0.644909 -0.594914 0.641073 4 6 0 0.936203 0.789912 0.508291 5 6 0 2.159580 1.196008 -0.114744 6 6 0 3.058291 0.262370 -0.569946 7 1 0 -1.157616 -0.502149 1.860397 8 1 0 3.500476 -1.848776 -0.802924 9 1 0 1.381225 -2.606610 0.260352 10 6 0 -0.661155 -1.011681 1.036946 11 6 0 -0.122021 1.729063 0.760521 12 1 0 2.361084 2.261508 -0.224345 13 1 0 3.991142 0.561784 -1.042141 14 1 0 0.009883 2.766792 0.457558 15 8 0 -1.320179 1.230826 -0.450112 16 16 0 -1.902249 -0.187296 -0.550291 17 8 0 -3.205429 -0.639177 -0.141947 18 1 0 -0.778190 1.602528 1.621387 19 1 0 -0.875950 -2.074590 1.081576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372290 0.000000 3 C 2.441134 1.436013 0.000000 4 C 2.816052 2.455514 1.421346 0.000000 5 C 2.423636 2.811001 2.464323 1.431690 0.000000 6 C 1.425706 2.431257 2.833004 2.438063 1.373525 7 H 4.592019 3.409928 2.178177 2.807435 4.217666 8 H 1.090293 2.145755 3.436795 3.906079 3.397397 9 H 2.145051 1.088564 2.175782 3.434512 3.899543 10 C 3.735965 2.489212 1.426960 2.465110 3.762556 11 C 4.237560 3.751727 2.450167 1.437172 2.501188 12 H 3.420074 3.900839 3.442870 2.175462 1.089912 13 H 2.170792 3.402084 3.920259 3.433443 2.148702 14 H 4.856531 4.608369 3.426077 2.183735 2.723250 15 O 4.723355 4.078067 2.895787 2.490824 3.496057 16 S 4.769626 3.826127 2.841393 3.183133 4.312967 17 O 6.004594 4.903420 3.929400 4.429246 5.670271 18 H 4.926647 4.212211 2.795528 2.199653 3.436554 19 H 4.061435 2.699876 2.167140 3.437720 4.619787 6 7 8 9 10 6 C 0.000000 7 H 4.925944 0.000000 8 H 2.169503 5.532134 0.000000 9 H 3.425345 3.665325 2.489196 0.000000 10 C 4.247303 1.088195 4.626557 2.705219 0.000000 11 C 3.746427 2.694529 5.326142 4.616056 2.806912 12 H 2.145249 4.936111 4.304348 4.989351 4.630178 13 H 1.087579 6.005529 2.471594 4.306608 5.333129 14 H 4.076847 3.743926 5.922544 5.549136 3.881088 15 O 4.485897 2.892763 5.731244 4.746394 2.770288 16 S 4.980917 2.542641 5.658072 4.158295 2.176981 17 O 6.342725 2.867350 6.846107 5.006998 2.828759 18 H 4.616985 2.151918 6.007976 4.922634 2.681298 19 H 4.864890 1.777208 4.770266 2.460140 1.085312 11 12 13 14 15 11 C 0.000000 12 H 2.723833 0.000000 13 H 4.640069 2.492979 0.000000 14 H 1.089067 2.499689 4.791824 0.000000 15 O 1.774670 3.829488 5.385930 2.225336 0.000000 16 S 2.925725 4.927361 5.961131 3.660415 1.536200 17 O 3.991293 6.277486 7.351414 4.722104 2.673209 18 H 1.089798 3.700814 5.560940 1.825121 2.173251 19 H 3.890920 5.566467 5.928677 4.961156 3.670039 16 17 18 19 16 S 0.000000 17 O 1.438478 0.000000 18 H 3.030373 3.745140 0.000000 19 H 2.697806 2.997314 3.717814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0932833 0.7059177 0.5993169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2580006999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220570031816E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.84D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.81D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002317867 0.003132613 0.000053477 2 6 -0.002534720 0.001881952 0.003435821 3 6 0.003814907 0.000961713 -0.006712912 4 6 0.001770715 -0.005623404 -0.006744927 5 6 -0.004398735 -0.000209596 0.003782104 6 6 0.000458526 -0.003447153 0.001178783 7 1 0.001217924 -0.000973322 0.001101545 8 1 -0.000145541 -0.000041269 -0.000023851 9 1 -0.000044797 0.000109998 0.000043885 10 6 -0.019676454 0.008206464 -0.020331680 11 6 -0.034678049 -0.010298919 -0.028494863 12 1 -0.000258735 -0.000087405 0.000103262 13 1 -0.000119580 0.000180263 0.000051594 14 1 -0.001647542 -0.000659104 -0.001859515 15 8 0.032671042 0.020829144 0.029542673 16 16 0.020759338 -0.017767238 0.021929093 17 8 -0.000336821 0.002834624 0.002935039 18 1 0.001451239 0.000593560 0.001152830 19 1 -0.000620584 0.000377081 -0.001142356 ------------------------------------------------------------------- Cartesian Forces: Max 0.034678049 RMS 0.010960655 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 = 0.000006873 at pt 28 Maximum DWI gradient std dev = 0.003719707 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 1.88352 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.773561 -1.125762 -0.431167 2 6 0 1.602831 -1.545400 0.156533 3 6 0 0.646859 -0.594522 0.637341 4 6 0 0.937058 0.786989 0.504518 5 6 0 2.157207 1.195926 -0.112652 6 6 0 3.058542 0.260501 -0.569269 7 1 0 -1.150076 -0.508211 1.867536 8 1 0 3.499554 -1.849080 -0.803086 9 1 0 1.381011 -2.605971 0.260625 10 6 0 -0.671804 -1.007247 1.025844 11 6 0 -0.140890 1.723388 0.744835 12 1 0 2.359462 2.260998 -0.223674 13 1 0 3.990336 0.562969 -1.041817 14 1 0 -0.000532 2.762594 0.445844 15 8 0 -1.306835 1.239517 -0.437973 16 16 0 -1.897945 -0.191008 -0.545761 17 8 0 -3.205556 -0.637973 -0.140727 18 1 0 -0.769385 1.606409 1.629095 19 1 0 -0.880157 -2.072143 1.073938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375535 0.000000 3 C 2.438604 1.431513 0.000000 4 C 2.811916 2.450386 1.417897 0.000000 5 C 2.423134 2.809744 2.459541 1.427197 0.000000 6 C 1.421975 2.430466 2.828991 2.435345 1.376925 7 H 4.589154 3.403203 2.179405 2.809179 4.214659 8 H 1.090219 2.147241 3.433164 3.901932 3.398625 9 H 2.146810 1.088508 2.174125 3.430563 3.898235 10 C 3.742656 2.493848 1.435322 2.465665 3.762107 11 C 4.242012 3.751219 2.450472 1.447952 2.508934 12 H 3.418285 3.899451 3.439237 2.173982 1.089776 13 H 2.169158 3.403152 3.916401 3.429846 2.150428 14 H 4.856342 4.605789 3.424327 2.187586 2.724373 15 O 4.716378 4.071285 2.887372 2.475505 3.479558 16 S 4.765487 3.818773 2.835239 3.177547 4.307601 17 O 6.006009 4.902283 3.930443 4.428105 5.667734 18 H 4.925638 4.210671 2.798825 2.201833 3.430323 19 H 4.063328 2.698948 2.169276 3.435280 4.616692 6 7 8 9 10 6 C 0.000000 7 H 4.923556 0.000000 8 H 2.167832 5.527134 0.000000 9 H 3.423375 3.659120 2.488491 0.000000 10 C 4.250536 1.089140 4.631835 2.712108 0.000000 11 C 3.755433 2.694244 5.330236 4.614542 2.795927 12 H 2.147123 4.935436 4.304447 4.987915 4.629395 13 H 1.087671 6.002965 2.473023 4.306636 5.336324 14 H 4.080301 3.747109 5.922665 5.546572 3.872817 15 O 4.475738 2.897326 5.724867 4.743451 2.755716 16 S 4.977066 2.546355 5.652293 4.151368 2.153975 17 O 6.342700 2.876622 6.845728 5.007065 2.813743 18 H 4.614899 2.161804 6.006641 4.923521 2.684144 19 H 4.863611 1.774412 4.770203 2.461571 1.086152 11 12 13 14 15 11 C 0.000000 12 H 2.734738 0.000000 13 H 4.648196 2.492470 0.000000 14 H 1.090433 2.503882 4.793590 0.000000 15 O 1.729912 3.811965 5.374231 2.192561 0.000000 16 S 2.901343 4.923574 5.957047 3.647906 1.551589 17 O 3.968933 6.275376 7.350856 4.709576 2.686721 18 H 1.091149 3.694715 5.556750 1.824276 2.167080 19 H 3.880835 5.563725 5.928063 4.954082 3.665381 16 17 18 19 16 S 0.000000 17 O 1.440027 0.000000 18 H 3.038808 3.755590 0.000000 19 H 2.682907 2.989939 3.721856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1030718 0.7077872 0.6000818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4975082544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= -0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281700805830E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.92D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002528033 0.003215192 0.000190794 2 6 -0.002614897 0.001831299 0.003702200 3 6 0.003280580 0.000273887 -0.007487852 4 6 0.001208549 -0.005132747 -0.007646355 5 6 -0.004565195 -0.000112200 0.004161662 6 6 0.000487134 -0.003582588 0.001434491 7 1 0.001255241 -0.001035294 0.001023227 8 1 -0.000156270 -0.000051424 -0.000023709 9 1 -0.000024797 0.000098464 0.000046422 10 6 -0.020868066 0.008858761 -0.022039000 11 6 -0.037216289 -0.011542665 -0.031108147 12 1 -0.000270304 -0.000083017 0.000116885 13 1 -0.000138586 0.000202614 0.000053092 14 1 -0.001684379 -0.000680556 -0.001878199 15 8 0.035064547 0.023330052 0.032167428 16 16 0.023178686 -0.020046397 0.024320305 17 8 -0.000266414 0.003362698 0.003280488 18 1 0.001545832 0.000679954 0.001016389 19 1 -0.000743404 0.000413967 -0.001330122 ------------------------------------------------------------------- Cartesian Forces: Max 0.037216289 RMS 0.011929029 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 = 0.000007622 at pt 19 Maximum DWI gradient std dev = 0.003118584 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 2.15264 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.774838 -1.124178 -0.431027 2 6 0 1.601536 -1.544531 0.158397 3 6 0 0.648320 -0.594515 0.633473 4 6 0 0.937492 0.784560 0.500550 5 6 0 2.154932 1.195898 -0.110534 6 6 0 3.058782 0.258732 -0.568494 7 1 0 -1.142955 -0.514182 1.873497 8 1 0 3.498645 -1.849412 -0.803209 9 1 0 1.380949 -2.605462 0.260919 10 6 0 -0.682250 -1.002810 1.014649 11 6 0 -0.159534 1.717514 0.729042 12 1 0 2.357887 2.260555 -0.222943 13 1 0 3.989486 0.564208 -1.041480 14 1 0 -0.010369 2.758569 0.434896 15 8 0 -1.293661 1.248461 -0.425778 16 16 0 -1.893458 -0.194880 -0.541075 17 8 0 -3.205622 -0.636620 -0.139461 18 1 0 -0.760691 1.610491 1.635203 19 1 0 -0.884866 -2.069651 1.065626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378678 0.000000 3 C 2.436346 1.427182 0.000000 4 C 2.808372 2.445953 1.415322 0.000000 5 C 2.422757 2.808651 2.455403 1.422949 0.000000 6 C 1.418437 2.429752 2.825435 2.432945 1.380200 7 H 4.586069 3.396383 2.180087 2.810689 4.211509 8 H 1.090129 2.148642 3.429748 3.898346 3.399894 9 H 2.148469 1.088460 2.172429 3.427291 3.897097 10 C 3.749155 2.498461 1.443058 2.466283 3.761643 11 C 4.246353 3.750725 2.450968 1.458108 2.516689 12 H 3.416660 3.898226 3.436203 2.172447 1.089643 13 H 2.167642 3.404231 3.912990 3.426526 2.152041 14 H 4.856225 4.603407 3.422934 2.190768 2.725429 15 O 4.709791 4.065000 2.879212 2.459945 3.463371 16 S 4.761165 3.811273 2.828410 3.171523 4.302219 17 O 6.007381 4.901203 3.930912 4.426597 5.665201 18 H 4.924194 4.208947 2.801933 2.203049 3.423498 19 H 4.065381 2.698335 2.171046 3.433193 4.613842 6 7 8 9 10 6 C 0.000000 7 H 4.920906 0.000000 8 H 2.166297 5.521960 0.000000 9 H 3.421500 3.652937 2.487693 0.000000 10 C 4.253605 1.090242 4.636942 2.719079 0.000000 11 C 3.764200 2.693949 5.334138 4.613063 2.784774 12 H 2.148943 4.934585 4.304634 4.986648 4.628566 13 H 1.087769 6.000164 2.474522 4.306683 5.339319 14 H 4.083585 3.750097 5.922801 5.544264 3.864649 15 O 4.465836 2.901084 5.718870 4.741078 2.741692 16 S 4.973046 2.548601 5.646323 4.144375 2.130739 17 O 6.342593 2.884716 6.845336 5.007323 2.798834 18 H 4.612148 2.171899 6.004892 4.924382 2.687114 19 H 4.862518 1.771651 4.770348 2.463446 1.087106 11 12 13 14 15 11 C 0.000000 12 H 2.745647 0.000000 13 H 4.656096 2.491929 0.000000 14 H 1.092047 2.507869 4.795179 0.000000 15 O 1.685189 3.794639 5.362736 2.160562 0.000000 16 S 2.876966 4.919786 5.952784 3.636124 1.567252 17 O 3.946504 6.273215 7.350184 4.697535 2.700204 18 H 1.092690 3.687929 5.551893 1.822582 2.159344 19 H 3.870660 5.561164 5.927598 4.947148 3.660773 16 17 18 19 16 S 0.000000 17 O 1.441598 0.000000 18 H 3.046097 3.765186 0.000000 19 H 2.667116 2.981898 3.726027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1127924 0.7096924 0.6008341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7451174105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346065733914E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.15D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.43D-06 Max=6.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002578950 0.003081368 0.000404546 2 6 -0.002524157 0.001632351 0.003763477 3 6 0.002318046 -0.000422383 -0.008039343 4 6 0.000306474 -0.004354195 -0.008310932 5 6 -0.004504227 -0.000009345 0.004318809 6 6 0.000465298 -0.003441972 0.001704365 7 1 0.001201082 -0.001042065 0.000844956 8 1 -0.000154980 -0.000057587 -0.000013910 9 1 0.000003260 0.000078011 0.000055888 10 6 -0.021074309 0.009100590 -0.022976366 11 6 -0.037552146 -0.012166949 -0.032043584 12 1 -0.000269085 -0.000072614 0.000134771 13 1 -0.000150416 0.000217524 0.000062843 14 1 -0.001627193 -0.000661573 -0.001806334 15 8 0.035302807 0.024512476 0.033051452 16 16 0.025047121 -0.021503047 0.026047666 17 8 -0.000044120 0.003956245 0.003514560 18 1 0.001536351 0.000718592 0.000781025 19 1 -0.000858756 0.000434573 -0.001493889 ------------------------------------------------------------------- Cartesian Forces: Max 0.037552146 RMS 0.012314441 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 = 0.000007763 at pt 19 Maximum DWI gradient std dev = 0.002778945 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 2.42175 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.776102 -1.122707 -0.430764 2 6 0 1.600321 -1.543789 0.160243 3 6 0 0.649222 -0.594841 0.629382 4 6 0 0.937418 0.782562 0.496312 5 6 0 2.152736 1.195919 -0.108391 6 6 0 3.058998 0.257094 -0.567584 7 1 0 -1.136369 -0.520070 1.878172 8 1 0 3.497778 -1.849763 -0.803240 9 1 0 1.381065 -2.605093 0.261295 10 6 0 -0.692580 -0.998349 1.003169 11 6 0 -0.177801 1.711509 0.713228 12 1 0 2.356349 2.260183 -0.222090 13 1 0 3.988594 0.565513 -1.041060 14 1 0 -0.019601 2.754755 0.424627 15 8 0 -1.280809 1.257593 -0.413596 16 16 0 -1.888676 -0.198950 -0.536131 17 8 0 -3.205579 -0.635037 -0.138126 18 1 0 -0.752266 1.614680 1.639690 19 1 0 -0.890204 -2.067092 1.056447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381687 0.000000 3 C 2.434372 1.423089 0.000000 4 C 2.805401 2.442189 1.413507 0.000000 5 C 2.422506 2.807726 2.451874 1.418988 0.000000 6 C 1.415133 2.429125 2.822329 2.430862 1.383315 7 H 4.582770 3.389506 2.180230 2.811935 4.208238 8 H 1.090030 2.149945 3.426588 3.895306 3.401195 9 H 2.150009 1.088417 2.170759 3.424654 3.896130 10 C 3.755447 2.503083 1.450162 2.466869 3.761144 11 C 4.250534 3.750263 2.451581 1.467552 2.524341 12 H 3.415213 3.897173 3.433722 2.170905 1.089515 13 H 2.166260 3.405309 3.910013 3.423492 2.153522 14 H 4.856167 4.601252 3.421848 2.193301 2.726376 15 O 4.703684 4.059303 2.871294 2.444201 3.447635 16 S 4.756531 3.803503 2.820652 3.164825 4.296701 17 O 6.008658 4.900156 3.930671 4.424537 5.662581 18 H 4.922342 4.207060 2.804795 2.203353 3.416166 19 H 4.067611 2.698100 2.172496 3.431396 4.611244 6 7 8 9 10 6 C 0.000000 7 H 4.918009 0.000000 8 H 2.164926 5.516645 0.000000 9 H 3.419738 3.646791 2.486811 0.000000 10 C 4.256494 1.091481 4.641887 2.726171 0.000000 11 C 3.772621 2.693677 5.337810 4.611655 2.773517 12 H 2.150685 4.933557 4.304910 4.985554 4.627662 13 H 1.087865 5.997137 2.476088 4.306748 5.342091 14 H 4.086632 3.752924 5.922938 5.542248 3.856605 15 O 4.456303 2.903989 5.713350 4.739345 2.728096 16 S 4.968747 2.549107 5.640073 4.137224 2.106925 17 O 6.342339 2.891420 6.844920 5.007790 2.783831 18 H 4.608778 2.182101 6.002761 4.925196 2.690101 19 H 4.861637 1.768928 4.770750 2.465842 1.088166 11 12 13 14 15 11 C 0.000000 12 H 2.756406 0.000000 13 H 4.663656 2.491354 0.000000 14 H 1.093928 2.511569 4.796525 0.000000 15 O 1.640853 3.777668 5.351569 2.129498 0.000000 16 S 2.852691 4.915912 5.948249 3.625034 1.583046 17 O 3.924095 6.270916 7.349336 4.685919 2.713424 18 H 1.094403 3.680541 5.546434 1.820150 2.150082 19 H 3.860459 5.558783 5.927294 4.940380 3.656108 16 17 18 19 16 S 0.000000 17 O 1.443195 0.000000 18 H 3.052029 3.773672 0.000000 19 H 2.650133 2.973003 3.730234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1225477 0.7116594 0.6015868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0037001324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= -0.000028 -0.000023 -0.000088 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410434737778E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.62D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002487381 0.002783746 0.000683670 2 6 -0.002309271 0.001324085 0.003643655 3 6 0.001100532 -0.001002773 -0.008415715 4 6 -0.000770269 -0.003499306 -0.008743828 5 6 -0.004273615 0.000082177 0.004273103 6 6 0.000399155 -0.003080183 0.001980024 7 1 0.001073895 -0.001005696 0.000605258 8 1 -0.000141726 -0.000058516 0.000006567 9 1 0.000035584 0.000051944 0.000073596 10 6 -0.020464880 0.008947741 -0.023207466 11 6 -0.035682122 -0.011990821 -0.031147668 12 1 -0.000256796 -0.000058565 0.000158360 13 1 -0.000154011 0.000224374 0.000082282 14 1 -0.001479364 -0.000599711 -0.001654885 15 8 0.033312325 0.024340480 0.032046129 16 16 0.026326782 -0.022202382 0.027074096 17 8 0.000313219 0.004597314 0.003655980 18 1 0.001436381 0.000710444 0.000505354 19 1 -0.000953198 0.000435651 -0.001618512 ------------------------------------------------------------------- Cartesian Forces: Max 0.035682122 RMS 0.012117242 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= -0.0011182989 Current lowest Hessian eigenvalue = 0.0002111557 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007725 at pt 29 Maximum DWI gradient std dev = 0.002567801 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 2.69086 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777350 -1.121349 -0.430326 2 6 0 1.599180 -1.543189 0.162079 3 6 0 0.649494 -0.595450 0.624924 4 6 0 0.936762 0.780908 0.491695 5 6 0 2.150586 1.195982 -0.106214 6 6 0 3.059180 0.255608 -0.566484 7 1 0 -1.130398 -0.525942 1.881481 8 1 0 3.496982 -1.850116 -0.803109 9 1 0 1.381389 -2.604875 0.261827 10 6 0 -0.702936 -0.993836 0.991156 11 6 0 -0.195474 1.705517 0.697561 12 1 0 2.354835 2.259882 -0.221025 13 1 0 3.987666 0.566901 -1.040467 14 1 0 -0.028128 2.751239 0.415005 15 8 0 -1.268505 1.266867 -0.401558 16 16 0 -1.883461 -0.203297 -0.530808 17 8 0 -3.205372 -0.633115 -0.136681 18 1 0 -0.744201 1.618919 1.642637 19 1 0 -0.896304 -2.064459 1.046174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384550 0.000000 3 C 2.432672 1.419274 0.000000 4 C 2.802940 2.439031 1.412315 0.000000 5 C 2.422376 2.806971 2.448891 1.415327 0.000000 6 C 1.412083 2.428595 2.819635 2.429062 1.386252 7 H 4.579242 3.382563 2.179858 2.812919 4.204855 8 H 1.089926 2.151149 3.423690 3.892754 3.402522 9 H 2.151425 1.088374 2.169170 3.422581 3.895334 10 C 3.761550 2.507767 1.456676 2.467345 3.760600 11 C 4.254526 3.749883 2.452284 1.476226 2.531735 12 H 3.413950 3.896298 3.431725 2.169393 1.089396 13 H 2.165024 3.406386 3.907426 3.420721 2.154863 14 H 4.856154 4.599372 3.421047 2.195244 2.727139 15 O 4.698228 4.054346 2.863671 2.428428 3.432556 16 S 4.751429 3.795286 2.811647 3.157187 4.290898 17 O 6.009789 4.899104 3.929562 4.421719 5.659754 18 H 4.920119 4.205046 2.807411 2.202854 3.408394 19 H 4.070042 2.698293 2.173690 3.429824 4.608905 6 7 8 9 10 6 C 0.000000 7 H 4.914867 0.000000 8 H 2.163732 5.511180 0.000000 9 H 3.418105 3.640648 2.485856 0.000000 10 C 4.259210 1.092853 4.646710 2.733455 0.000000 11 C 3.780585 2.693540 5.341233 4.610406 2.762286 12 H 2.152338 4.932362 4.305277 4.984637 4.626665 13 H 1.087957 5.993886 2.477717 4.306833 5.344637 14 H 4.089373 3.755724 5.923063 5.540592 3.848754 15 O 4.447326 2.906115 5.708476 4.738397 2.714830 16 S 4.964028 2.547614 5.633412 4.129781 2.082058 17 O 6.341859 2.896546 6.844470 5.008495 2.768451 18 H 4.604839 2.192401 6.000292 4.925972 2.693069 19 H 4.860990 1.766231 4.771451 2.468832 1.089335 11 12 13 14 15 11 C 0.000000 12 H 2.766803 0.000000 13 H 4.670744 2.490744 0.000000 14 H 1.096074 2.514852 4.797534 0.000000 15 O 1.597458 3.761286 5.340926 2.099684 0.000000 16 S 2.828739 4.911861 5.943324 3.614708 1.598831 17 O 3.901878 6.268370 7.348243 4.674730 2.726087 18 H 1.096252 3.672614 5.540429 1.817138 2.139526 19 H 3.850378 5.556584 5.927165 4.933868 3.651328 16 17 18 19 16 S 0.000000 17 O 1.444828 0.000000 18 H 3.056510 3.780873 0.000000 19 H 2.631591 2.963054 3.734458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1324246 0.7137181 0.6023522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2750402452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= -0.000035 -0.000018 -0.000117 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471666272946E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.74D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002276754 0.002377022 0.001015779 2 6 -0.002020925 0.000947700 0.003370309 3 6 -0.000215375 -0.001402584 -0.008663622 4 6 -0.001853571 -0.002718345 -0.008949950 5 6 -0.003923294 0.000149109 0.004048695 6 6 0.000297971 -0.002561104 0.002251638 7 1 0.000895514 -0.000940294 0.000340137 8 1 -0.000116970 -0.000053452 0.000038839 9 1 0.000068208 0.000023431 0.000099894 10 6 -0.019190583 0.008416844 -0.022774178 11 6 -0.031691601 -0.010880076 -0.028345178 12 1 -0.000235086 -0.000042901 0.000188461 13 1 -0.000148515 0.000222717 0.000112196 14 1 -0.001248963 -0.000494999 -0.001435302 15 8 0.029113972 0.022859902 0.029087165 16 16 0.026962706 -0.022242542 0.027329554 17 8 0.000774965 0.005263550 0.003731805 18 1 0.001268248 0.000662038 0.000244783 19 1 -0.001013457 0.000413983 -0.001691025 ------------------------------------------------------------------- Cartesian Forces: Max 0.031691601 RMS 0.011365426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007629 at pt 29 Maximum DWI gradient std dev = 0.002591501 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 2.95993 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778582 -1.120101 -0.429636 2 6 0 1.598093 -1.542753 0.163916 3 6 0 0.649029 -0.596306 0.619867 4 6 0 0.935433 0.779496 0.486524 5 6 0 2.148435 1.196080 -0.103978 6 6 0 3.059316 0.254293 -0.565110 7 1 0 -1.125114 -0.531945 1.883318 8 1 0 3.496308 -1.850450 -0.802692 9 1 0 1.381961 -2.604829 0.262628 10 6 0 -0.713514 -0.989244 0.978272 11 6 0 -0.212208 1.699789 0.682341 12 1 0 2.353333 2.259656 -0.219611 13 1 0 3.986711 0.568400 -1.039565 14 1 0 -0.035754 2.748173 0.406059 15 8 0 -1.257130 1.276249 -0.389897 16 16 0 -1.877615 -0.208065 -0.524941 17 8 0 -3.204927 -0.630694 -0.135054 18 1 0 -0.736525 1.623190 1.644218 19 1 0 -0.903327 -2.061766 1.034486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387261 0.000000 3 C 2.431216 1.415760 0.000000 4 C 2.800895 2.436398 1.411609 0.000000 5 C 2.422361 2.806395 2.446389 1.411952 0.000000 6 C 1.409298 2.428173 2.817299 2.427478 1.388996 7 H 4.575427 3.375490 2.178999 2.813675 4.201374 8 H 1.089822 2.152261 3.421045 3.890601 3.403867 9 H 2.152719 1.088330 2.167712 3.420990 3.894714 10 C 3.767501 2.512584 1.462662 2.467648 3.760008 11 C 4.258297 3.749671 2.453097 1.484036 2.538632 12 H 3.412873 3.895612 3.430145 2.167935 1.089287 13 H 2.163937 3.407467 3.905173 3.418159 2.156053 14 H 4.856173 4.597841 3.420553 2.196672 2.727602 15 O 4.693724 4.050405 2.856489 2.412926 3.418487 16 S 4.745636 3.786352 2.800937 3.148265 4.284613 17 O 6.010714 4.897983 3.927349 4.417870 5.656550 18 H 4.917569 4.202966 2.809843 2.201708 3.400236 19 H 4.072695 2.698957 2.174694 3.428421 4.606834 6 7 8 9 10 6 C 0.000000 7 H 4.911459 0.000000 8 H 2.162718 5.505511 0.000000 9 H 3.416613 3.634407 2.484846 0.000000 10 C 4.261767 1.094370 4.651464 2.741036 0.000000 11 C 3.787936 2.693767 5.344399 4.609476 2.751323 12 H 2.153895 4.931019 4.305734 4.983907 4.625562 13 H 1.088041 5.990390 2.479403 4.306950 5.346966 14 H 4.091708 3.758747 5.923165 5.539416 3.841233 15 O 4.439235 2.907662 5.704544 4.738498 2.701826 16 S 4.958697 2.543790 5.626155 4.121842 2.055485 17 O 6.341048 2.899862 6.843983 5.009482 2.752306 18 H 4.600371 2.202902 5.997534 4.926755 2.696075 19 H 4.860594 1.763535 4.772491 2.472494 1.090638 11 12 13 14 15 11 C 0.000000 12 H 2.776503 0.000000 13 H 4.677170 2.490099 0.000000 14 H 1.098443 2.517509 4.798069 0.000000 15 O 1.555938 3.745869 5.331135 2.071682 0.000000 16 S 2.805533 4.907524 5.937850 3.605351 1.614443 17 O 3.880162 6.265423 7.346811 4.664033 2.737752 18 H 1.098173 3.664174 5.533916 1.813754 2.128149 19 H 3.840696 5.554573 5.927220 4.927790 3.646421 16 17 18 19 16 S 0.000000 17 O 1.446508 0.000000 18 H 3.059547 3.786662 0.000000 19 H 2.610988 2.951805 3.738782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1424906 0.7159060 0.6031417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5595651419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.526869010945E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.68D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.69D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001970207 0.001909170 0.001389379 2 6 -0.001705880 0.000541355 0.002963814 3 6 -0.001499959 -0.001603540 -0.008812853 4 6 -0.002794902 -0.002092775 -0.008918252 5 6 -0.003485250 0.000181462 0.003663503 6 6 0.000174122 -0.001947140 0.002506189 7 1 0.000687947 -0.000859519 0.000080462 8 1 -0.000081028 -0.000042155 0.000084737 9 1 0.000097132 -0.000004688 0.000134120 10 6 -0.017342809 0.007507782 -0.021663424 11 6 -0.025790200 -0.008790083 -0.023699265 12 1 -0.000204990 -0.000027226 0.000225090 13 1 -0.000132686 0.000211822 0.000153151 14 1 -0.000950317 -0.000352706 -0.001160238 15 8 0.022865744 0.020190633 0.024253932 16 16 0.026859670 -0.021699754 0.026682136 17 8 0.001301410 0.005928794 0.003772398 18 1 0.001057447 0.000582929 0.000043948 19 1 -0.001025658 0.000365639 -0.001698825 ------------------------------------------------------------------- Cartesian Forces: Max 0.026859670 RMS 0.010126651 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 = 0.000007333 at pt 29 Maximum DWI gradient std dev = 0.002950663 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26900 NET REACTION COORDINATE UP TO THIS POINT = 3.22893 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.779798 -1.118959 -0.428555 2 6 0 1.597026 -1.542517 0.165759 3 6 0 0.647643 -0.597392 0.613841 4 6 0 0.933301 0.778209 0.480546 5 6 0 2.146229 1.196205 -0.101661 6 6 0 3.059389 0.253178 -0.563328 7 1 0 -1.120618 -0.538338 1.883507 8 1 0 3.495851 -1.850726 -0.801760 9 1 0 1.382839 -2.604994 0.263876 10 6 0 -0.724533 -0.984587 0.964094 11 6 0 -0.227381 1.694762 0.668111 12 1 0 2.351840 2.259510 -0.217626 13 1 0 3.985766 0.570036 -1.038121 14 1 0 -0.042120 2.745812 0.397930 15 8 0 -1.247357 1.285683 -0.379030 16 16 0 -1.870859 -0.213472 -0.518330 17 8 0 -3.204129 -0.627506 -0.133117 18 1 0 -0.729221 1.627509 1.644704 19 1 0 -0.911450 -2.059090 1.020954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389806 0.000000 3 C 2.429960 1.412575 0.000000 4 C 2.799154 2.434213 1.411257 0.000000 5 C 2.422448 2.806017 2.444318 1.408857 0.000000 6 C 1.406803 2.427878 2.815264 2.426021 1.391508 7 H 4.571214 3.368178 2.177679 2.814281 4.197835 8 H 1.089722 2.153281 3.418634 3.888736 3.405202 9 H 2.153893 1.088283 2.166438 3.419809 3.894289 10 C 3.773309 2.517590 1.468150 2.467728 3.759383 11 C 4.261788 3.749773 2.454095 1.490783 2.544629 12 H 3.411993 3.895143 3.428923 2.166552 1.089193 13 H 2.163015 3.408561 3.903195 3.415732 2.157068 14 H 4.856208 4.596789 3.420439 2.197665 2.727590 15 O 4.690708 4.047966 2.850051 2.398264 3.406078 16 S 4.738838 3.776317 2.787841 3.137595 4.277593 17 O 6.011339 4.896699 3.923646 4.412589 5.652719 18 H 4.914744 4.200925 2.812227 2.200126 3.391759 19 H 4.075566 2.700122 2.175563 3.427159 4.605064 6 7 8 9 10 6 C 0.000000 7 H 4.907744 0.000000 8 H 2.161888 5.499527 0.000000 9 H 3.415294 3.627887 2.483812 0.000000 10 C 4.264169 1.096058 4.656186 2.749006 0.000000 11 C 3.794399 2.694772 5.347286 4.609134 2.741109 12 H 2.155343 4.929571 4.306276 4.983393 4.624359 13 H 1.088119 5.986615 2.481123 4.307115 5.349078 14 H 4.093482 3.762411 5.923230 5.538917 3.834333 15 O 4.432617 2.908984 5.702086 4.740108 2.689136 16 S 4.952488 2.537168 5.618052 4.113122 2.026392 17 O 6.339742 2.900989 6.843470 5.010821 2.734917 18 H 4.595406 2.213846 5.994542 4.927632 2.699315 19 H 4.860462 1.760805 4.773888 2.476881 1.092120 11 12 13 14 15 11 C 0.000000 12 H 2.784933 0.000000 13 H 4.682612 2.489428 0.000000 14 H 1.100920 2.519215 4.797928 0.000000 15 O 1.517960 3.732106 5.322794 2.046519 0.000000 16 S 2.783886 4.902780 5.931621 3.597385 1.629608 17 O 3.859523 6.261852 7.344912 4.653986 2.747675 18 H 1.100045 3.655220 5.526926 1.810291 2.116792 19 H 3.831952 5.552787 5.927463 4.922497 3.641468 16 17 18 19 16 S 0.000000 17 O 1.448247 0.000000 18 H 3.061252 3.790898 0.000000 19 H 2.587695 2.938994 3.743432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1527524 0.7182699 0.6039653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8547890648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= -0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573742627909E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.74D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001593471 0.001423081 0.001790357 2 6 -0.001408544 0.000141907 0.002434919 3 6 -0.002629273 -0.001616656 -0.008864459 4 6 -0.003470007 -0.001641594 -0.008616589 5 6 -0.002976880 0.000173647 0.003129851 6 6 0.000047025 -0.001304141 0.002723692 7 1 0.000474460 -0.000776000 -0.000144106 8 1 -0.000034056 -0.000025209 0.000146965 9 1 0.000117935 -0.000029643 0.000173658 10 6 -0.014947535 0.006193988 -0.019787739 11 6 -0.018505309 -0.005866163 -0.017605682 12 1 -0.000166900 -0.000012896 0.000266444 13 1 -0.000104491 0.000190355 0.000205381 14 1 -0.000610469 -0.000187701 -0.000849473 15 8 0.015062304 0.016598414 0.017968485 16 16 0.025861858 -0.020589155 0.024914528 17 8 0.001839567 0.006557185 0.003809776 18 1 0.000830545 0.000485265 -0.000068894 19 1 -0.000973703 0.000285316 -0.001627112 ------------------------------------------------------------------- Cartesian Forces: Max 0.025861858 RMS 0.008550399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006468 at pt 29 Maximum DWI gradient std dev = 0.003675928 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 3.49772 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780983 -1.117939 -0.426857 2 6 0 1.595924 -1.542547 0.167561 3 6 0 0.645058 -0.598696 0.606312 4 6 0 0.930198 0.776930 0.473456 5 6 0 2.143931 1.196337 -0.099278 6 6 0 3.059382 0.252316 -0.560937 7 1 0 -1.117069 -0.545517 1.881817 8 1 0 3.495810 -1.850876 -0.799860 9 1 0 1.384083 -2.605427 0.265840 10 6 0 -0.736050 -0.980066 0.948312 11 6 0 -0.239940 1.691162 0.655805 12 1 0 2.350397 2.259459 -0.214720 13 1 0 3.984944 0.571804 -1.035726 14 1 0 -0.046620 2.744552 0.390957 15 8 0 -1.240344 1.295023 -0.369660 16 16 0 -1.862890 -0.219787 -0.510836 17 8 0 -3.202804 -0.623139 -0.130658 18 1 0 -0.722270 1.631912 1.644499 19 1 0 -0.920677 -2.056699 1.005210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392117 0.000000 3 C 2.428833 1.409788 0.000000 4 C 2.797588 2.432435 1.411136 0.000000 5 C 2.422606 2.805887 2.442667 1.406085 0.000000 6 C 1.404665 2.427746 2.813477 2.424585 1.393684 7 H 4.566449 3.360517 2.175967 2.814898 4.194391 8 H 1.089635 2.154191 3.416440 3.887039 3.406450 9 H 2.154942 1.088232 2.165421 3.418985 3.894109 10 C 3.778838 2.522709 1.473046 2.467571 3.758785 11 C 4.264878 3.750420 2.455427 1.496092 2.549086 12 H 3.411338 3.894948 3.428021 2.165281 1.089120 13 H 2.162285 3.409663 3.901436 3.413383 2.157848 14 H 4.856233 4.596420 3.420834 2.198298 2.726869 15 O 4.690067 4.047817 2.844896 2.385480 3.396492 16 S 4.730674 3.764745 2.771532 3.124678 4.269590 17 O 6.011511 4.895102 3.917877 4.405321 5.647924 18 H 4.911718 4.199113 2.814787 2.198405 3.383133 19 H 4.078526 2.701720 2.176331 3.426070 4.603690 6 7 8 9 10 6 C 0.000000 7 H 4.903706 0.000000 8 H 2.161243 5.493087 0.000000 9 H 3.414217 3.620825 2.482832 0.000000 10 C 4.266368 1.097925 4.660800 2.757269 0.000000 11 C 3.799508 2.697258 5.349843 4.609794 2.732608 12 H 2.156652 4.928152 4.306880 4.983153 4.623128 13 H 1.088193 5.982558 2.482794 4.307359 5.350934 14 H 4.094458 3.767371 5.923244 5.539390 3.828673 15 O 4.428483 2.910659 5.702009 4.743942 2.677198 16 S 4.945113 2.527279 5.608890 4.103332 1.994218 17 O 6.337707 2.899374 6.842996 5.012605 2.715961 18 H 4.590002 2.225620 5.991402 4.928738 2.703200 19 H 4.860580 1.758033 4.775563 2.481873 1.093830 11 12 13 14 15 11 C 0.000000 12 H 2.791168 0.000000 13 H 4.686564 2.488770 0.000000 14 H 1.103244 2.519494 4.796850 0.000000 15 O 1.486376 3.721231 5.316985 2.025994 0.000000 16 S 2.765275 4.897564 5.924465 3.591570 1.643820 17 O 3.840974 6.257354 7.342395 4.644882 2.754581 18 H 1.101667 3.645791 5.519538 1.807163 2.106830 19 H 3.825174 5.551340 5.927864 4.918669 3.636825 16 17 18 19 16 S 0.000000 17 O 1.450034 0.000000 18 H 3.061907 3.793348 0.000000 19 H 2.561329 2.924618 3.748854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1630060 0.7208461 0.6048214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1508582353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611242201359E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.55D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.34D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001190086 0.000964547 0.002189368 2 6 -0.001174346 -0.000207280 0.001793984 3 6 -0.003443062 -0.001472973 -0.008770536 4 6 -0.003787898 -0.001325433 -0.008010297 5 6 -0.002420795 0.000129135 0.002472742 6 6 -0.000049647 -0.000717689 0.002873579 7 1 0.000285038 -0.000701461 -0.000298459 8 1 0.000022798 -0.000005146 0.000227322 9 1 0.000125264 -0.000048228 0.000211025 10 6 -0.012011432 0.004443336 -0.017012938 11 6 -0.011037903 -0.002628113 -0.011136304 12 1 -0.000121732 -0.000001556 0.000305964 13 1 -0.000061784 0.000156949 0.000267294 14 1 -0.000282133 -0.000030889 -0.000542728 15 8 0.006911678 0.012645393 0.011350763 16 16 0.023771287 -0.018845607 0.021758436 17 8 0.002309310 0.007091124 0.003873547 18 1 0.000616229 0.000385609 -0.000092494 19 1 -0.000840958 0.000168280 -0.001460269 ------------------------------------------------------------------- Cartesian Forces: Max 0.023771287 RMS 0.006902256 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 = 0.000004942 at pt 33 Maximum DWI gradient std dev = 0.004415863 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26834 NET REACTION COORDINATE UP TO THIS POINT = 3.76606 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782098 -1.117086 -0.424243 2 6 0 1.594707 -1.542925 0.169137 3 6 0 0.641065 -0.600170 0.596792 4 6 0 0.926026 0.775594 0.465095 5 6 0 2.141570 1.196450 -0.096954 6 6 0 3.059307 0.251765 -0.557725 7 1 0 -1.114570 -0.553957 1.878289 8 1 0 3.496544 -1.850815 -0.796235 9 1 0 1.385676 -2.606180 0.268778 10 6 0 -0.747507 -0.976352 0.931403 11 6 0 -0.248691 1.689832 0.646474 12 1 0 2.349146 2.259513 -0.210526 13 1 0 3.984530 0.573582 -1.031768 14 1 0 -0.048618 2.744803 0.385558 15 8 0 -1.237519 1.303987 -0.362546 16 16 0 -1.853659 -0.227112 -0.502733 17 8 0 -3.200770 -0.617101 -0.127396 18 1 0 -0.715697 1.636426 1.644092 19 1 0 -0.930308 -2.055281 0.987631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394036 0.000000 3 C 2.427702 1.407519 0.000000 4 C 2.796098 2.431101 1.411125 0.000000 5 C 2.422775 2.806071 2.441443 1.403769 0.000000 6 C 1.403002 2.427817 2.811868 2.423107 1.395342 7 H 4.561007 3.352527 2.174080 2.815822 4.191415 8 H 1.089574 2.154931 3.414440 3.885427 3.407458 9 H 2.155847 1.088179 2.164744 3.418510 3.894243 10 C 3.783609 2.527454 1.477028 2.467280 3.758371 11 C 4.267424 3.751891 2.457284 1.499563 2.551365 12 H 3.410944 3.895106 3.427402 2.164197 1.089077 13 H 2.161778 3.410722 3.899828 3.411136 2.158318 14 H 4.856224 4.596951 3.421859 2.198645 2.725278 15 O 4.692837 4.050814 2.841693 2.375945 3.391217 16 S 4.721066 3.751533 2.751686 3.109463 4.260639 17 O 6.011058 4.893024 3.909531 4.395576 5.641852 18 H 4.908606 4.197824 2.817801 2.196889 3.374729 19 H 4.081122 2.703357 2.176997 3.425328 4.602881 6 7 8 9 10 6 C 0.000000 7 H 4.899449 0.000000 8 H 2.160765 5.486100 0.000000 9 H 3.413502 3.612945 2.482054 0.000000 10 C 4.268210 1.099884 4.664911 2.765119 0.000000 11 C 3.802761 2.702166 5.352045 4.611890 2.727369 12 H 2.157760 4.927077 4.307479 4.983269 4.622130 13 H 1.088264 5.978343 2.484212 4.307708 5.352430 14 H 4.094413 3.774429 5.923218 5.541105 3.825361 15 O 4.428090 2.913488 5.705455 4.750697 2.667276 16 S 4.936556 2.514428 5.598860 4.092492 1.960021 17 O 6.334720 2.894649 6.842764 5.014866 2.696037 18 H 4.584315 2.238689 5.988241 4.930209 2.708421 19 H 4.860825 1.755334 4.777134 2.486769 1.095749 11 12 13 14 15 11 C 0.000000 12 H 2.794234 0.000000 13 H 4.688568 2.488228 0.000000 14 H 1.105020 2.517954 4.794715 0.000000 15 O 1.464507 3.714877 5.315180 2.012237 0.000000 16 S 2.751595 4.892061 5.916539 3.588803 1.656364 17 O 3.825648 6.251671 7.339220 4.636980 2.756851 18 H 1.102809 3.636084 5.511986 1.804827 2.099860 19 H 3.821892 5.550481 5.928281 4.917384 3.633460 16 17 18 19 16 S 0.000000 17 O 1.451784 0.000000 18 H 3.062122 3.793698 0.000000 19 H 2.532975 2.909750 3.755755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1726038 0.7235974 0.6056757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4257144789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= -0.000015 -0.000009 -0.000134 Rot= 1.000000 -0.000053 0.000038 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640169972265E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.40D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000845709 0.000584027 0.002522168 2 6 -0.001032830 -0.000455301 0.001079411 3 6 -0.003737445 -0.001229153 -0.008413677 4 6 -0.003733507 -0.001060413 -0.007136824 5 6 -0.001881438 0.000068025 0.001768380 6 6 -0.000068790 -0.000295222 0.002925119 7 1 0.000157394 -0.000643510 -0.000345463 8 1 0.000084199 0.000012265 0.000319902 9 1 0.000114335 -0.000056979 0.000229999 10 6 -0.008681389 0.002331999 -0.013360734 11 6 -0.005256107 -0.000014968 -0.006033287 12 1 -0.000074525 0.000004399 0.000328496 13 1 -0.000006323 0.000113556 0.000332205 14 1 -0.000043692 0.000076364 -0.000307000 15 8 0.000367478 0.009188070 0.006211456 16 16 0.020529210 -0.016399964 0.017175055 17 8 0.002600353 0.007450681 0.003968855 18 1 0.000443990 0.000304277 -0.000064516 19 1 -0.000626622 0.000021847 -0.001199546 ------------------------------------------------------------------- Cartesian Forces: Max 0.020529210 RMS 0.005445972 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 = 0.000003014 at pt 33 Maximum DWI gradient std dev = 0.004165477 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26793 NET REACTION COORDINATE UP TO THIS POINT = 4.03399 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.783167 -1.116450 -0.420481 2 6 0 1.593295 -1.543687 0.170147 3 6 0 0.635898 -0.601710 0.585259 4 6 0 0.920901 0.774251 0.455605 5 6 0 2.139215 1.196518 -0.094914 6 6 0 3.059265 0.251494 -0.553559 7 1 0 -1.112715 -0.564098 1.873780 8 1 0 3.498513 -1.850515 -0.789996 9 1 0 1.387404 -2.607237 0.272597 10 6 0 -0.757560 -0.974627 0.915086 11 6 0 -0.253699 1.690934 0.640056 12 1 0 2.348275 2.259642 -0.205001 13 1 0 3.984971 0.575124 -1.025582 14 1 0 -0.048293 2.746536 0.381508 15 8 0 -1.239418 1.312418 -0.357524 16 16 0 -1.843671 -0.235125 -0.494952 17 8 0 -3.197971 -0.609012 -0.123069 18 1 0 -0.709459 1.641146 1.643758 19 1 0 -0.938650 -2.055907 0.969835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395410 0.000000 3 C 2.426362 1.405790 0.000000 4 C 2.794694 2.430316 1.411136 0.000000 5 C 2.422909 2.806601 2.440536 1.402024 0.000000 6 C 1.401859 2.428063 2.810261 2.421629 1.396394 7 H 4.554846 3.344316 2.172406 2.817444 4.189340 8 H 1.089546 2.155429 3.412536 3.883941 3.408113 9 H 2.156608 1.088130 2.164407 3.418417 3.894719 10 C 3.786898 2.530865 1.479722 2.467170 3.758360 11 C 4.269509 3.754328 2.459797 1.501338 2.551601 12 H 3.410801 3.895644 3.426964 2.163374 1.089064 13 H 2.161458 3.411633 3.898209 3.409119 2.158492 14 H 4.856234 4.598423 3.423504 2.198803 2.722999 15 O 4.699421 4.057096 2.840693 2.370185 3.390805 16 S 4.710617 3.737302 2.729378 3.092775 4.251236 17 O 6.009989 4.890381 3.898761 4.383308 5.634384 18 H 4.905493 4.197305 2.821491 2.195743 3.366842 19 H 4.082582 2.704184 2.177565 3.425223 4.602739 6 7 8 9 10 6 C 0.000000 7 H 4.895159 0.000000 8 H 2.160389 5.478502 0.000000 9 H 3.413209 3.603997 2.481635 0.000000 10 C 4.269477 1.101710 4.667830 2.771114 0.000000 11 C 3.804266 2.710194 5.354064 4.615466 2.726671 12 H 2.158625 4.926793 4.307976 4.983763 4.621829 13 H 1.088335 5.974155 2.485128 4.308137 5.353458 14 H 4.093470 3.784200 5.923270 5.544003 3.825548 15 O 4.432004 2.918233 5.713069 4.760351 2.661259 16 S 4.927374 2.500683 5.588869 4.081163 1.927358 17 O 6.330781 2.887511 6.843173 5.017482 2.677135 18 H 4.578495 2.253581 5.985139 4.932107 2.715796 19 H 4.860879 1.752972 4.777824 2.490106 1.097705 11 12 13 14 15 11 C 0.000000 12 H 2.794248 0.000000 13 H 4.688892 2.487917 0.000000 14 H 1.106044 2.514875 4.791884 0.000000 15 O 1.452612 3.713763 5.318284 2.005402 0.000000 16 S 2.743348 4.886752 5.908565 3.589131 1.667003 17 O 3.813247 6.244737 7.335623 4.629770 2.753687 18 H 1.103455 3.626319 5.504494 1.803415 2.096198 19 H 3.823183 5.550503 5.928410 4.919586 3.632899 16 17 18 19 16 S 0.000000 17 O 1.453347 0.000000 18 H 3.062827 3.791778 0.000000 19 H 2.505975 2.896978 3.764957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1806885 0.7263876 0.6064619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6559387438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000042 -0.000033 -0.000060 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662452629327E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.14D-06 Max=8.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.16D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000667555 0.000305833 0.002704474 2 6 -0.000942132 -0.000577104 0.000372734 3 6 -0.003416781 -0.000967702 -0.007653322 4 6 -0.003409413 -0.000787257 -0.006161476 5 6 -0.001451555 0.000018244 0.001130059 6 6 0.000017213 -0.000091795 0.002884917 7 1 0.000112151 -0.000598198 -0.000286109 8 1 0.000139879 0.000021333 0.000404170 9 1 0.000086566 -0.000055269 0.000210999 10 6 -0.005389141 0.000194025 -0.009318659 11 6 -0.002223134 0.001296279 -0.003307062 12 1 -0.000036498 0.000003390 0.000315543 13 1 0.000051495 0.000069556 0.000388953 14 1 0.000058851 0.000117316 -0.000192861 15 8 -0.003360331 0.006729772 0.003585217 16 16 0.016503085 -0.013388985 0.011812247 17 8 0.002634012 0.007580378 0.004039615 18 1 0.000328860 0.000251109 -0.000040234 19 1 -0.000370682 -0.000120921 -0.000889206 ------------------------------------------------------------------- Cartesian Forces: Max 0.016503085 RMS 0.004228596 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 = 0.000001744 at pt 33 Maximum DWI gradient std dev = 0.003464259 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 = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 4.30203 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784424 -1.116060 -0.415488 2 6 0 1.591691 -1.544803 0.170224 3 6 0 0.630274 -0.603258 0.572245 4 6 0 0.915029 0.773016 0.445145 5 6 0 2.136842 1.196535 -0.093353 6 6 0 3.059461 0.251355 -0.548319 7 1 0 -1.110484 -0.576290 1.869682 8 1 0 3.502158 -1.850055 -0.780493 9 1 0 1.388931 -2.608525 0.276589 10 6 0 -0.764872 -0.975970 0.901281 11 6 0 -0.256622 1.693644 0.635067 12 1 0 2.347794 2.259773 -0.198665 13 1 0 3.986725 0.576261 -1.016562 14 1 0 -0.046896 2.749163 0.377528 15 8 0 -1.245348 1.320444 -0.353308 16 16 0 -1.833673 -0.243268 -0.488585 17 8 0 -3.194521 -0.598586 -0.117473 18 1 0 -0.703297 1.646273 1.643368 19 1 0 -0.943913 -2.059464 0.953667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396242 0.000000 3 C 2.424654 1.404440 0.000000 4 C 2.793553 2.430173 1.411159 0.000000 5 C 2.423062 2.807418 2.439677 1.400777 0.000000 6 C 1.401111 2.428340 2.808376 2.420267 1.396991 7 H 4.547930 3.335855 2.171246 2.820042 4.188263 8 H 1.089550 2.155672 3.410589 3.882773 3.408513 9 H 2.157273 1.088086 2.164271 3.418745 3.895473 10 C 3.788273 2.532075 1.481084 2.467606 3.758859 11 C 4.271541 3.757643 2.462984 1.502129 2.550762 12 H 3.410851 3.896481 3.426532 2.162811 1.089066 13 H 2.161195 3.412266 3.896323 3.407435 2.158499 14 H 4.856459 4.600662 3.425668 2.198869 2.720495 15 O 4.709510 4.066020 2.841696 2.367368 3.394428 16 S 4.700418 3.723055 2.706656 3.075718 4.241961 17 O 6.008692 4.887323 3.886488 4.368779 5.625520 18 H 4.902404 4.197629 2.825970 2.194833 3.359294 19 H 4.082290 2.703321 2.178091 3.425960 4.603133 6 7 8 9 10 6 C 0.000000 7 H 4.890825 0.000000 8 H 2.160049 5.470134 0.000000 9 H 3.413219 3.593744 2.481618 0.000000 10 C 4.270034 1.103174 4.669039 2.773867 0.000000 11 C 3.804866 2.721389 5.356308 4.620066 2.730573 12 H 2.159275 4.927575 4.308336 4.984537 4.622619 13 H 1.088408 5.969951 2.485467 4.308554 5.353990 14 H 4.092150 3.796891 5.923647 5.547667 3.829677 15 O 4.439861 2.925316 5.724802 4.772105 2.660520 16 S 4.918432 2.489041 5.580149 4.070025 1.900241 17 O 6.326162 2.879668 6.844799 5.020276 2.661479 18 H 4.572487 2.270861 5.982078 4.934451 2.725921 19 H 4.860334 1.751180 4.776893 2.490394 1.099435 11 12 13 14 15 11 C 0.000000 12 H 2.792596 0.000000 13 H 4.688540 2.487822 0.000000 14 H 1.106540 2.511183 4.789059 0.000000 15 O 1.446978 3.717113 5.326190 2.002910 0.000000 16 S 2.738852 4.882001 5.901475 3.591290 1.676192 17 O 3.801564 6.236511 7.332047 4.621687 2.745463 18 H 1.103827 3.616438 5.496950 1.802659 2.094446 19 H 3.828798 5.551487 5.927903 4.925390 3.636320 16 17 18 19 16 S 0.000000 17 O 1.454608 0.000000 18 H 3.064856 3.787632 0.000000 19 H 2.484015 2.889073 3.777046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1869024 0.7290570 0.6071150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8333870107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000124 -0.000078 0.000035 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679765825238E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000702016 0.000111653 0.002693228 2 6 -0.000791219 -0.000598129 -0.000234569 3 6 -0.002648032 -0.000763722 -0.006466491 4 6 -0.002955099 -0.000537973 -0.005241468 5 6 -0.001160339 -0.000015042 0.000608580 6 6 0.000191377 -0.000042894 0.002799463 7 1 0.000123179 -0.000549406 -0.000181823 8 1 0.000181031 0.000023528 0.000453598 9 1 0.000052554 -0.000047955 0.000148478 10 6 -0.002671505 -0.001474882 -0.005722012 11 6 -0.001190731 0.001510662 -0.002301172 12 1 -0.000018229 -0.000002369 0.000260542 13 1 0.000098697 0.000037399 0.000428968 14 1 0.000058276 0.000108771 -0.000177994 15 8 -0.004890109 0.004994770 0.002729838 16 16 0.012376616 -0.010226808 0.006852933 17 8 0.002423259 0.007476244 0.003989222 18 1 0.000258538 0.000214271 -0.000038630 19 1 -0.000140278 -0.000218118 -0.000600690 ------------------------------------------------------------------- Cartesian Forces: Max 0.012376616 RMS 0.003232342 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 = 0.000001007 at pt 33 Maximum DWI gradient std dev = 0.003487797 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 = 0.26809 NET REACTION COORDINATE UP TO THIS POINT = 4.57011 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786314 -1.115927 -0.409400 2 6 0 1.590155 -1.546199 0.169118 3 6 0 0.625125 -0.604856 0.558854 4 6 0 0.908697 0.771930 0.433922 5 6 0 2.134390 1.196488 -0.092462 6 6 0 3.060186 0.251224 -0.541900 7 1 0 -1.107065 -0.590299 1.866884 8 1 0 3.507775 -1.849528 -0.767844 9 1 0 1.390019 -2.609974 0.279483 10 6 0 -0.768820 -0.980602 0.890980 11 6 0 -0.259065 1.696827 0.630126 12 1 0 2.347390 2.259818 -0.192653 13 1 0 3.990103 0.577084 -1.004361 14 1 0 -0.045846 2.751861 0.372208 15 8 0 -1.254410 1.327920 -0.348782 16 16 0 -1.824418 -0.250939 -0.484294 17 8 0 -3.190721 -0.585768 -0.110621 18 1 0 -0.697019 1.651771 1.642667 19 1 0 -0.945260 -2.065967 0.940196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396644 0.000000 3 C 2.422694 1.403318 0.000000 4 C 2.792962 2.430685 1.411227 0.000000 5 C 2.423369 2.808371 2.438634 1.399876 0.000000 6 C 1.400594 2.428429 2.806074 2.419146 1.397361 7 H 4.540501 3.327333 2.170630 2.823534 4.187920 8 H 1.089569 2.155731 3.408667 3.882202 3.408892 9 H 2.157864 1.088050 2.164165 3.419474 3.896356 10 C 3.787912 2.530957 1.481410 2.468671 3.759722 11 C 4.273936 3.761564 2.466702 1.502531 2.549725 12 H 3.411053 3.897441 3.425977 2.162462 1.089071 13 H 2.160873 3.412497 3.894060 3.406125 2.158447 14 H 4.857141 4.603375 3.428205 2.198883 2.718185 15 O 4.722660 4.076804 2.844658 2.366598 3.401021 16 S 4.691765 3.709980 2.685829 3.059297 4.233289 17 O 6.007935 4.884409 3.874176 4.352597 5.615476 18 H 4.899463 4.198752 2.831092 2.193971 3.351840 19 H 4.080273 2.700564 2.178618 3.427409 4.603720 6 7 8 9 10 6 C 0.000000 7 H 4.886346 0.000000 8 H 2.159756 5.461154 0.000000 9 H 3.413295 3.582507 2.481948 0.000000 10 C 4.269874 1.104144 4.668618 2.772971 0.000000 11 C 3.805370 2.734890 5.359108 4.625037 2.737978 12 H 2.159745 4.929312 4.308603 4.985413 4.624429 13 H 1.088486 5.965564 2.485362 4.308832 5.354069 14 H 4.090992 3.811860 5.924587 5.551539 3.837069 15 O 4.451102 2.934357 5.740227 4.784844 2.664973 16 S 4.910686 2.481491 5.573883 4.059681 1.880977 17 O 6.321423 2.872659 6.848276 5.023223 2.650416 18 H 4.566230 2.290260 5.979126 4.937253 2.738536 19 H 4.858969 1.750008 4.774282 2.487169 1.100714 11 12 13 14 15 11 C 0.000000 12 H 2.790615 0.000000 13 H 4.688369 2.487764 0.000000 14 H 1.106833 2.507739 4.786803 0.000000 15 O 1.443976 3.723678 5.338395 2.002014 0.000000 16 S 2.736065 4.877800 5.896164 3.593566 1.684062 17 O 3.788609 6.226939 7.329068 4.611196 2.732805 18 H 1.104116 3.606459 5.489155 1.802301 2.093188 19 H 3.837399 5.553135 5.926620 4.933865 3.643557 16 17 18 19 16 S 0.000000 17 O 1.455516 0.000000 18 H 3.068435 3.781422 0.000000 19 H 2.469093 2.887439 3.791658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1915639 0.7314051 0.6075640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9590723021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000211 -0.000131 0.000110 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693437520816E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.67D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000895576 -0.000010974 0.002518651 2 6 -0.000514751 -0.000562336 -0.000659796 3 6 -0.001760791 -0.000651729 -0.005066280 4 6 -0.002459816 -0.000385209 -0.004419347 5 6 -0.000965452 -0.000048910 0.000191559 6 6 0.000415510 -0.000037073 0.002699090 7 1 0.000140013 -0.000482255 -0.000098904 8 1 0.000203940 0.000025377 0.000454563 9 1 0.000027437 -0.000042179 0.000061328 10 6 -0.000885538 -0.002325038 -0.003259535 11 6 -0.000969588 0.001192481 -0.001985455 12 1 -0.000021519 -0.000007813 0.000175601 13 1 0.000128653 0.000023267 0.000448714 14 1 0.000018157 0.000075131 -0.000199232 15 8 -0.005298088 0.003600036 0.002498418 16 16 0.008785152 -0.007439594 0.003313200 17 8 0.002036521 0.007149474 0.003766772 18 1 0.000212314 0.000177653 -0.000048361 19 1 0.000012270 -0.000250310 -0.000390985 ------------------------------------------------------------------- Cartesian Forces: Max 0.008785152 RMS 0.002499008 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 = 0.000000444 at pt 33 Maximum DWI gradient std dev = 0.003270650 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 = 0.26812 NET REACTION COORDINATE UP TO THIS POINT = 4.83823 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.789278 -1.115998 -0.402562 2 6 0 1.589167 -1.547772 0.166884 3 6 0 0.621166 -0.606624 0.546298 4 6 0 0.902327 0.770866 0.422368 5 6 0 2.131861 1.196333 -0.092415 6 6 0 3.061735 0.251109 -0.534338 7 1 0 -1.102538 -0.605083 1.865163 8 1 0 3.515335 -1.848909 -0.753094 9 1 0 1.390801 -2.611556 0.280122 10 6 0 -0.769857 -0.987551 0.883651 11 6 0 -0.261735 1.699573 0.624682 12 1 0 2.346519 2.259729 -0.188329 13 1 0 3.995166 0.577921 -0.989177 14 1 0 -0.045914 2.753911 0.365000 15 8 0 -1.265750 1.334382 -0.343626 16 16 0 -1.816490 -0.257716 -0.481941 17 8 0 -3.187039 -0.570966 -0.102841 18 1 0 -0.690661 1.657205 1.641508 19 1 0 -0.943330 -2.074359 0.929219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.420848 1.402405 0.000000 4 C 2.793089 2.431687 1.411343 0.000000 5 C 2.423894 2.809246 2.437377 1.399206 0.000000 6 C 1.400207 2.428197 2.803544 2.418362 1.397644 7 H 4.533193 3.319350 2.170383 2.827433 4.187905 8 H 1.089583 2.155729 3.407038 3.882363 3.409398 9 H 2.158353 1.088030 2.164011 3.420471 3.897175 10 C 3.786592 2.528358 1.481167 2.470023 3.760588 11 C 4.276839 3.765722 2.470668 1.502820 2.548878 12 H 3.411372 3.898310 3.425273 2.162256 1.089077 13 H 2.160474 3.412313 3.891620 3.405193 2.158361 14 H 4.858360 4.606215 3.430898 2.198845 2.716245 15 O 4.738257 4.088763 2.849547 2.367457 3.409681 16 S 4.685728 3.699150 2.668553 3.044293 4.225573 17 O 6.008598 4.882524 3.863298 4.335813 5.604833 18 H 4.896820 4.200477 2.836423 2.193059 3.344476 19 H 4.077310 2.696662 2.179110 3.429089 4.604124 6 7 8 9 10 6 C 0.000000 7 H 4.881786 0.000000 8 H 2.159556 5.452259 0.000000 9 H 3.413241 3.571418 2.482501 0.000000 10 C 4.269200 1.104683 4.667306 2.769492 0.000000 11 C 3.806157 2.749033 5.362486 4.629842 2.746978 12 H 2.160049 4.931528 4.308828 4.986207 4.626636 13 H 1.088567 5.960985 2.485051 4.308898 5.353843 14 H 4.090271 3.827504 5.926094 5.555142 3.845989 15 O 4.465084 2.943962 5.758453 4.797578 2.672731 16 S 4.904970 2.477759 5.570797 4.050682 1.868941 17 O 6.317371 2.866940 6.854034 5.026658 2.643762 18 H 4.559812 2.310328 5.976400 4.940463 2.752336 19 H 4.856989 1.749317 4.770817 2.481547 1.101508 11 12 13 14 15 11 C 0.000000 12 H 2.788861 0.000000 13 H 4.688694 2.487544 0.000000 14 H 1.107087 2.504820 4.785296 0.000000 15 O 1.441884 3.732139 5.354083 2.001303 0.000000 16 S 2.733653 4.873846 5.893295 3.594739 1.690333 17 O 3.773863 6.216140 7.327319 4.597864 2.716557 18 H 1.104404 3.596636 5.481088 1.802202 2.091816 19 H 3.847061 5.554848 5.924827 4.943267 3.652890 16 17 18 19 16 S 0.000000 17 O 1.456107 0.000000 18 H 3.073020 3.773513 0.000000 19 H 2.460482 2.891292 3.807331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1955982 0.7332308 0.6077433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0405716258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000277 -0.000171 0.000133 Rot= 1.000000 -0.000035 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704568924826E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.77D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.65D-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 0.001132069 -0.000056530 0.002268238 2 6 -0.000163102 -0.000502262 -0.000867474 3 6 -0.001021951 -0.000614589 -0.003796071 4 6 -0.001974761 -0.000344171 -0.003688708 5 6 -0.000811939 -0.000090595 -0.000128361 6 6 0.000644311 -0.000006471 0.002575614 7 1 0.000137578 -0.000400988 -0.000059549 8 1 0.000211123 0.000029624 0.000418596 9 1 0.000020546 -0.000040066 -0.000017611 10 6 0.000018587 -0.002435094 -0.001980180 11 6 -0.000909493 0.000750607 -0.001825254 12 1 -0.000037207 -0.000009584 0.000085378 13 1 0.000142410 0.000023600 0.000447955 14 1 -0.000017856 0.000036986 -0.000212523 15 8 -0.005157467 0.002457644 0.002322506 16 16 0.005972652 -0.005328826 0.001370493 17 8 0.001555342 0.006626495 0.003415838 18 1 0.000178230 0.000137921 -0.000059191 19 1 0.000080929 -0.000233701 -0.000269696 ------------------------------------------------------------------- Cartesian Forces: Max 0.006626495 RMS 0.001991535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 33 Maximum DWI gradient std dev = 0.003172780 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 = 0.26842 NET REACTION COORDINATE UP TO THIS POINT = 5.10665 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.793574 -1.116118 -0.395229 2 6 0 1.589152 -1.549433 0.163844 3 6 0 0.618567 -0.608694 0.535034 4 6 0 0.896283 0.769609 0.410852 5 6 0 2.129325 1.196028 -0.093265 6 6 0 3.064321 0.251135 -0.525766 7 1 0 -1.097436 -0.619618 1.863689 8 1 0 3.524629 -1.848063 -0.737296 9 1 0 1.391789 -2.613277 0.278251 10 6 0 -0.769051 -0.995480 0.877857 11 6 0 -0.264671 1.701422 0.618694 12 1 0 2.344751 2.259521 -0.186512 13 1 0 4.001796 0.579146 -0.971527 14 1 0 -0.047075 2.754955 0.356179 15 8 0 -1.278517 1.339548 -0.337992 16 16 0 -1.810160 -0.263545 -0.480850 17 8 0 -3.183934 -0.554780 -0.094488 18 1 0 -0.684266 1.662115 1.639856 19 1 0 -0.939542 -2.083369 0.919630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419406 1.401716 0.000000 4 C 2.793823 2.432907 1.411477 0.000000 5 C 2.424547 2.809884 2.436015 1.398699 0.000000 6 C 1.399902 2.427700 2.801127 2.417945 1.397890 7 H 4.526498 3.312368 2.170279 2.831184 4.187867 8 H 1.089585 2.155761 3.405886 3.883125 3.410006 9 H 2.158718 1.088029 2.163831 3.421554 3.897793 10 C 3.785181 2.525430 1.480748 2.471228 3.761166 11 C 4.280121 3.769828 2.474620 1.503093 2.548240 12 H 3.411737 3.898950 3.424470 2.162115 1.089092 13 H 2.160056 3.411857 3.889335 3.404623 2.158248 14 H 4.859949 4.608903 3.433540 2.198752 2.714585 15 O 4.755575 4.101411 2.856002 2.369673 3.419631 16 S 4.682796 3.691133 2.655158 3.031068 4.219019 17 O 6.011335 4.882460 3.854636 4.319438 5.594287 18 H 4.894437 4.202508 2.841580 2.192065 3.337250 19 H 4.074381 2.692692 2.179515 3.430538 4.604166 6 7 8 9 10 6 C 0.000000 7 H 4.877287 0.000000 8 H 2.159458 5.444051 0.000000 9 H 3.413014 3.561535 2.483123 0.000000 10 C 4.268365 1.104977 4.665973 2.765144 0.000000 11 C 3.807271 2.762379 5.366223 4.634263 2.755875 12 H 2.160206 4.933702 4.309028 4.986814 4.628572 13 H 1.088648 5.956312 2.484732 4.308788 5.353564 14 H 4.089954 3.842342 5.927945 5.558266 3.854758 15 O 4.481087 2.952714 5.778453 4.809898 2.681455 16 S 4.901783 2.476213 5.571036 4.043508 1.861646 17 O 6.314759 2.862191 6.862259 5.031261 2.640328 18 H 4.553316 2.329618 5.973859 4.943981 2.765980 19 H 4.854894 1.748927 4.767557 2.475333 1.101960 11 12 13 14 15 11 C 0.000000 12 H 2.787278 0.000000 13 H 4.689461 2.487108 0.000000 14 H 1.107337 2.502159 4.784381 0.000000 15 O 1.440168 3.741306 5.372270 2.000425 0.000000 16 S 2.731049 4.869886 5.893193 3.594500 1.694981 17 O 3.757814 6.204443 7.327325 4.582284 2.697848 18 H 1.104706 3.587123 5.472779 1.802259 2.090231 19 H 3.856249 5.556153 5.923030 4.952106 3.662360 16 17 18 19 16 S 0.000000 17 O 1.456484 0.000000 18 H 3.077856 3.764427 0.000000 19 H 2.455826 2.898675 3.822636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2000435 0.7344271 0.6076107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0893214447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000319 -0.000190 0.000112 Rot= 1.000000 -0.000024 0.000088 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713857187284E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.42D-07 Max=4.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001320342 -0.000035114 0.002023591 2 6 0.000171927 -0.000432347 -0.000895395 3 6 -0.000511199 -0.000611104 -0.002854746 4 6 -0.001531317 -0.000366450 -0.003058437 5 6 -0.000663511 -0.000126595 -0.000344645 6 6 0.000831929 0.000056826 0.002411037 7 1 0.000123033 -0.000322242 -0.000049994 8 1 0.000208617 0.000035083 0.000370176 9 1 0.000029478 -0.000038030 -0.000067134 10 6 0.000366425 -0.002164515 -0.001445247 11 6 -0.000816520 0.000366499 -0.001666738 12 1 -0.000052509 -0.000008821 0.000012021 13 1 0.000143696 0.000030516 0.000429259 14 1 -0.000036175 0.000005432 -0.000207579 15 8 -0.004682621 0.001588348 0.002083417 16 16 0.003799699 -0.003833490 0.000514599 17 8 0.001050821 0.005953347 0.003021036 18 1 0.000152163 0.000100089 -0.000066774 19 1 0.000095720 -0.000197432 -0.000208448 ------------------------------------------------------------------- Cartesian Forces: Max 0.005953347 RMS 0.001620051 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 = 0.000000084 at pt 27 Maximum DWI gradient std dev = 0.003635803 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 = 0.26868 NET REACTION COORDINATE UP TO THIS POINT = 5.37534 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.799285 -1.116094 -0.387430 2 6 0 1.590343 -1.551113 0.160382 3 6 0 0.617142 -0.611149 0.524780 4 6 0 0.890791 0.767997 0.399509 5 6 0 2.126905 1.195585 -0.094928 6 6 0 3.068030 0.251451 -0.516352 7 1 0 -1.092067 -0.633471 1.861811 8 1 0 3.535519 -1.846832 -0.720841 9 1 0 1.393581 -2.615122 0.274424 10 6 0 -0.767299 -1.003542 0.872374 11 6 0 -0.267644 1.702269 0.612281 12 1 0 2.342022 2.259254 -0.187228 13 1 0 4.009806 0.581011 -0.951967 14 1 0 -0.048909 2.754947 0.346283 15 8 0 -1.291892 1.343421 -0.332132 16 16 0 -1.805595 -0.268527 -0.480382 17 8 0 -3.181775 -0.537778 -0.085747 18 1 0 -0.677763 1.666240 1.637744 19 1 0 -0.935032 -2.092261 0.910340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418438 1.401227 0.000000 4 C 2.794892 2.434097 1.411602 0.000000 5 C 2.425183 2.810237 2.434689 1.398312 0.000000 6 C 1.399652 2.427090 2.799087 2.417848 1.398107 7 H 4.520468 3.306396 2.170149 2.834461 4.187607 8 H 1.089579 2.155856 3.405203 3.884212 3.410610 9 H 2.158966 1.088042 2.163664 3.422563 3.898162 10 C 3.784216 2.522943 1.480362 2.472087 3.761416 11 C 4.283532 3.773702 2.478388 1.503366 2.547693 12 H 3.412059 3.899328 3.423651 2.161985 1.089122 13 H 2.159683 3.411315 3.887440 3.404365 2.158131 14 H 4.861635 4.611275 3.435999 2.198599 2.713013 15 O 4.773887 4.114387 2.863399 2.372871 3.430204 16 S 4.683153 3.686190 2.645259 3.019783 4.213877 17 O 6.016522 4.884725 3.848363 4.304221 5.584507 18 H 4.892093 4.204553 2.846396 2.190988 3.330140 19 H 4.072128 2.689386 2.179815 3.431568 4.603907 6 7 8 9 10 6 C 0.000000 7 H 4.872900 0.000000 8 H 2.159433 5.436625 0.000000 9 H 3.412674 3.553194 2.483691 0.000000 10 C 4.267706 1.105175 4.665160 2.761184 0.000000 11 C 3.808597 2.774289 5.370045 4.638285 2.763823 12 H 2.160251 4.935523 4.309190 4.987204 4.629954 13 H 1.088720 5.951589 2.484510 4.308588 5.353480 14 H 4.089858 3.855694 5.929860 5.560897 3.862524 15 O 4.498362 2.959969 5.799371 4.821798 2.689660 16 S 4.901417 2.475515 5.574618 4.038684 1.856947 17 O 6.314140 2.858149 6.873064 5.037754 2.639058 18 H 4.546727 2.347450 5.971294 4.947643 2.778766 19 H 4.853137 1.748722 4.765167 2.469861 1.102219 11 12 13 14 15 11 C 0.000000 12 H 2.785643 0.000000 13 H 4.690487 2.486529 0.000000 14 H 1.107578 2.499379 4.783786 0.000000 15 O 1.438670 3.750344 5.391981 1.999415 0.000000 16 S 2.728231 4.866040 5.896015 3.593148 1.698307 17 O 3.741285 6.192417 7.329451 4.565472 2.677923 18 H 1.105021 3.577890 5.464213 1.802391 2.088487 19 H 3.864286 5.556926 5.921654 4.959718 3.670831 16 17 18 19 16 S 0.000000 17 O 1.456744 0.000000 18 H 3.082497 3.754756 0.000000 19 H 2.453159 2.907999 3.836878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2055444 0.7349572 0.6071346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1130007152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000353 -0.000193 0.000073 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721680379012E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.21D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001428472 0.000023406 0.001822062 2 6 0.000436979 -0.000358197 -0.000813481 3 6 -0.000196325 -0.000607998 -0.002238544 4 6 -0.001145517 -0.000400209 -0.002540087 5 6 -0.000506498 -0.000143151 -0.000458896 6 6 0.000950456 0.000133925 0.002203318 7 1 0.000107735 -0.000257722 -0.000052443 8 1 0.000200698 0.000040729 0.000326804 9 1 0.000045946 -0.000033839 -0.000086017 10 6 0.000447106 -0.001803136 -0.001251261 11 6 -0.000670539 0.000088740 -0.001487016 12 1 -0.000059611 -0.000007837 -0.000034447 13 1 0.000135798 0.000037994 0.000396845 14 1 -0.000039424 -0.000016221 -0.000189274 15 8 -0.004003403 0.000967851 0.001791480 16 16 0.002072856 -0.002754076 0.000212042 17 8 0.000575385 0.005182085 0.002647485 18 1 0.000132443 0.000067849 -0.000070054 19 1 0.000087443 -0.000160194 -0.000178519 ------------------------------------------------------------------- Cartesian Forces: Max 0.005182085 RMS 0.001327716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004409663 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26878 NET REACTION COORDINATE UP TO THIS POINT = 5.64412 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.806390 -1.115767 -0.379047 2 6 0 1.592816 -1.552753 0.156821 3 6 0 0.616609 -0.614002 0.514985 4 6 0 0.885992 0.765966 0.388310 5 6 0 2.124776 1.195062 -0.097213 6 6 0 3.072843 0.252170 -0.506283 7 1 0 -1.086459 -0.646729 1.859197 8 1 0 3.547964 -1.845098 -0.703563 9 1 0 1.396642 -2.617034 0.269496 10 6 0 -0.765135 -1.011423 0.866447 11 6 0 -0.270364 1.702186 0.605586 12 1 0 2.338593 2.258999 -0.189947 13 1 0 4.018966 0.583620 -0.931054 14 1 0 -0.050944 2.754005 0.335834 15 8 0 -1.305103 1.346128 -0.326322 16 16 0 -1.802987 -0.272726 -0.480125 17 8 0 -3.180838 -0.520523 -0.076636 18 1 0 -0.671027 1.669459 1.635229 19 1 0 -0.930399 -2.100807 0.900527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417892 1.400898 0.000000 4 C 2.796012 2.435086 1.411709 0.000000 5 C 2.425687 2.810339 2.433530 1.398014 0.000000 6 C 1.399442 2.426507 2.797558 2.417975 1.398290 7 H 4.514865 3.301133 2.169888 2.837213 4.187095 8 H 1.089572 2.155999 3.404893 3.885349 3.411113 9 H 2.159120 1.088060 2.163528 3.423385 3.898299 10 C 3.783904 2.521218 1.480096 2.472639 3.761490 11 C 4.286814 3.777229 2.481866 1.503621 2.547116 12 H 3.412278 3.899472 3.422907 2.161847 1.089164 13 H 2.159391 3.410831 3.886047 3.404335 2.158033 14 H 4.863183 4.613259 3.438196 2.198387 2.711382 15 O 4.792502 4.127332 2.871042 2.376590 3.440841 16 S 4.686928 3.684515 2.638401 3.010592 4.210505 17 O 6.024340 4.889558 3.844393 4.290726 5.576128 18 H 4.889501 4.206343 2.850815 2.189844 3.323090 19 H 4.070774 2.687020 2.180015 3.432204 4.603513 6 7 8 9 10 6 C 0.000000 7 H 4.868605 0.000000 8 H 2.159442 5.429705 0.000000 9 H 3.412303 3.546131 2.484132 0.000000 10 C 4.267450 1.105352 4.665058 2.758191 0.000000 11 C 3.809965 2.784772 5.373706 4.641932 2.770654 12 H 2.160221 4.936925 4.309291 4.987390 4.630848 13 H 1.088778 5.946816 2.484404 4.308374 5.353765 14 H 4.089791 3.867547 5.931630 5.563090 3.869117 15 O 4.516142 2.965767 5.820523 4.833330 2.696722 16 S 4.904072 2.475019 5.581662 4.036749 1.853663 17 O 6.315868 2.854786 6.886532 5.046632 2.639320 18 H 4.539972 2.363783 5.968412 4.951212 2.790521 19 H 4.851965 1.748641 4.763846 2.465727 1.102375 11 12 13 14 15 11 C 0.000000 12 H 2.783805 0.000000 13 H 4.691567 2.485918 0.000000 14 H 1.107806 2.496270 4.783278 0.000000 15 O 1.437329 3.758784 5.412285 1.998370 0.000000 16 S 2.725432 4.862769 5.901847 3.591176 1.700656 17 O 3.725148 6.180834 7.333917 4.548506 2.658028 18 H 1.105336 3.568843 5.455354 1.802546 2.086690 19 H 3.871097 5.557279 5.920900 4.966037 3.677896 16 17 18 19 16 S 0.000000 17 O 1.456942 0.000000 18 H 3.086768 3.745084 0.000000 19 H 2.451426 2.918325 3.849930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2123342 0.7348122 0.6062870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142000679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000392 -0.000191 0.000039 Rot= 1.000000 -0.000014 0.000093 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728281298496E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=6.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001459506 0.000088816 0.001665072 2 6 0.000618363 -0.000283544 -0.000682171 3 6 -0.000018285 -0.000588728 -0.001854617 4 6 -0.000821516 -0.000417315 -0.002124242 5 6 -0.000344629 -0.000139636 -0.000487240 6 6 0.000998317 0.000204051 0.001967817 7 1 0.000095498 -0.000210741 -0.000057997 8 1 0.000188806 0.000045926 0.000293758 9 1 0.000062313 -0.000028054 -0.000083783 10 6 0.000421259 -0.001477640 -0.001191451 11 6 -0.000497101 -0.000089491 -0.001296780 12 1 -0.000057327 -0.000007394 -0.000055528 13 1 0.000122081 0.000043166 0.000355738 14 1 -0.000034109 -0.000028593 -0.000164410 15 8 -0.003239277 0.000542431 0.001468410 16 16 0.000690720 -0.001931119 0.000148616 17 8 0.000165299 0.004364781 0.002333406 18 1 0.000116940 0.000041937 -0.000069670 19 1 0.000073141 -0.000128854 -0.000164927 ------------------------------------------------------------------- Cartesian Forces: Max 0.004364781 RMS 0.001093250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005345777 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 = 0.26878 NET REACTION COORDINATE UP TO THIS POINT = 5.91290 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.814788 -1.115043 -0.369944 2 6 0 1.596533 -1.554289 0.153408 3 6 0 0.616713 -0.617189 0.505164 4 6 0 0.881984 0.763543 0.377210 5 6 0 2.123134 1.194535 -0.099869 6 6 0 3.078663 0.253344 -0.495762 7 1 0 -1.080563 -0.659763 1.855685 8 1 0 3.561894 -1.842812 -0.685130 9 1 0 1.401195 -2.618933 0.264255 10 6 0 -0.762843 -1.019076 0.859617 11 6 0 -0.272576 1.701311 0.598750 12 1 0 2.334896 2.258818 -0.193896 13 1 0 4.029013 0.586952 -0.909363 14 1 0 -0.052809 2.752318 0.325283 15 8 0 -1.317459 1.347820 -0.320877 16 16 0 -1.802531 -0.276114 -0.479848 17 8 0 -3.181294 -0.503631 -0.067043 18 1 0 -0.663998 1.671704 1.632357 19 1 0 -0.925884 -2.109023 0.889501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396775 0.000000 3 C 2.417686 1.400691 0.000000 4 C 2.796973 2.435777 1.411793 0.000000 5 C 2.426001 2.810248 2.432635 1.397789 0.000000 6 C 1.399265 2.426039 2.796583 2.418219 1.398430 7 H 4.509375 3.296174 2.169439 2.839591 4.186441 8 H 1.089568 2.156163 3.404856 3.886331 3.411458 9 H 2.159199 1.088077 2.163430 3.423957 3.898246 10 C 3.784240 2.520284 1.479974 2.473034 3.761589 11 C 4.289759 3.780320 2.484962 1.503827 2.546431 12 H 3.412364 3.899433 3.422316 2.161704 1.089211 13 H 2.159190 3.410477 3.885181 3.404446 2.157965 14 H 4.864456 4.614837 3.440086 2.198126 2.709643 15 O 4.810776 4.139870 2.878302 2.380389 3.451090 16 S 4.694200 3.686242 2.634260 3.003673 4.209280 17 O 6.034780 4.896949 3.842548 4.279406 5.569722 18 H 4.886422 4.207650 2.854788 2.188655 3.316082 19 H 4.070236 2.685544 2.180113 3.432559 4.603136 6 7 8 9 10 6 C 0.000000 7 H 4.864383 0.000000 8 H 2.159455 5.422892 0.000000 9 H 3.411964 3.539791 2.484415 0.000000 10 C 4.267700 1.105533 4.665633 2.756276 0.000000 11 C 3.811215 2.794173 5.377017 4.645202 2.776494 12 H 2.160147 4.938041 4.309316 4.987400 4.631464 13 H 1.088819 5.942016 2.484398 4.308191 5.354484 14 H 4.089633 3.878234 5.933147 5.564907 3.874670 15 O 4.533690 2.970510 5.841310 4.844439 2.702473 16 S 4.909850 2.474498 5.592293 4.038112 1.851245 17 O 6.320116 2.852075 6.902610 5.058010 2.640698 18 H 4.533006 2.378895 5.964959 4.954422 2.801284 19 H 4.851404 1.748655 4.763453 2.462973 1.102479 11 12 13 14 15 11 C 0.000000 12 H 2.781727 0.000000 13 H 4.692533 2.485370 0.000000 14 H 1.108014 2.492834 4.782722 0.000000 15 O 1.436123 3.766396 5.432311 1.997367 0.000000 16 S 2.722930 4.860653 5.910692 3.589033 1.702272 17 O 3.710215 6.170540 7.340804 4.532388 2.639353 18 H 1.105636 3.559953 5.446226 1.802698 2.084954 19 H 3.876854 5.557380 5.920743 4.971241 3.683492 16 17 18 19 16 S 0.000000 17 O 1.457106 0.000000 18 H 3.090576 3.735883 0.000000 19 H 2.450140 2.929016 3.861906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2203853 0.7340049 0.6050524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0931079668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000437 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733864504022E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001427416 0.000141045 0.001537596 2 6 0.000721857 -0.000212608 -0.000541864 3 6 0.000075757 -0.000549943 -0.001608077 4 6 -0.000558007 -0.000409754 -0.001786946 5 6 -0.000190379 -0.000124002 -0.000453880 6 6 0.000990881 0.000253388 0.001728805 7 1 0.000085654 -0.000179497 -0.000064221 8 1 0.000173172 0.000049989 0.000268786 9 1 0.000073951 -0.000021860 -0.000071250 10 6 0.000361221 -0.001216854 -0.001183488 11 6 -0.000328062 -0.000191633 -0.001113136 12 1 -0.000048370 -0.000007159 -0.000058609 13 1 0.000106186 0.000045260 0.000311362 14 1 -0.000025616 -0.000033766 -0.000138216 15 8 -0.002493330 0.000263416 0.001132982 16 16 -0.000379143 -0.001278923 0.000168713 17 8 -0.000155810 0.003554951 0.002099247 18 1 0.000103135 0.000021883 -0.000066681 19 1 0.000059486 -0.000103932 -0.000161123 ------------------------------------------------------------------- Cartesian Forces: Max 0.003554951 RMS 0.000911279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006353019 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 = 0.26873 NET REACTION COORDINATE UP TO THIS POINT = 6.18162 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.824260 -1.113915 -0.360088 2 6 0 1.601339 -1.555663 0.150310 3 6 0 0.617263 -0.620584 0.495045 4 6 0 0.878837 0.760832 0.366266 5 6 0 2.122151 1.194066 -0.102606 6 6 0 3.085324 0.254946 -0.484991 7 1 0 -1.074417 -0.672997 1.851176 8 1 0 3.577058 -1.840022 -0.665411 9 1 0 1.407180 -2.620734 0.259262 10 6 0 -0.760579 -1.026512 0.851595 11 6 0 -0.274125 1.699807 0.591901 12 1 0 2.331390 2.258745 -0.198294 13 1 0 4.039654 0.590874 -0.887460 14 1 0 -0.054269 2.750096 0.315020 15 8 0 -1.328400 1.348670 -0.316167 16 16 0 -1.804316 -0.278616 -0.479453 17 8 0 -3.183149 -0.487768 -0.056769 18 1 0 -0.656784 1.672944 1.629150 19 1 0 -0.921570 -2.116969 0.876662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396848 0.000000 3 C 2.417740 1.400578 0.000000 4 C 2.797667 2.436144 1.411848 0.000000 5 C 2.426115 2.810022 2.432042 1.397628 0.000000 6 C 1.399120 2.425722 2.796131 2.418501 1.398523 7 H 4.503753 3.291157 2.168783 2.841835 4.185838 8 H 1.089567 2.156323 3.405007 3.887055 3.411626 9 H 2.159216 1.088092 2.163369 3.424265 3.898055 10 C 3.785087 2.520010 1.479984 2.473424 3.761861 11 C 4.292238 3.782916 2.487603 1.503963 2.545634 12 H 3.412321 3.899257 3.421912 2.161569 1.089256 13 H 2.159076 3.410274 3.884805 3.404627 2.157929 14 H 4.865417 4.616029 3.441634 2.197836 2.707849 15 O 4.828130 4.151640 2.884723 2.383938 3.460608 16 S 4.704859 3.691333 2.632610 2.999167 4.210457 17 O 6.047564 4.906588 3.842561 4.270561 5.565687 18 H 4.882758 4.208323 2.858261 2.187454 3.309196 19 H 4.070247 2.684719 2.180094 3.432741 4.602842 6 7 8 9 10 6 C 0.000000 7 H 4.860268 0.000000 8 H 2.159455 5.415845 0.000000 9 H 3.411688 3.533582 2.484532 0.000000 10 C 4.268438 1.105727 4.666711 2.755282 0.000000 11 C 3.812246 2.802934 5.379854 4.648066 2.781528 12 H 2.160051 4.939125 4.309266 4.987267 4.632003 13 H 1.088841 5.937275 2.484463 4.308053 5.355603 14 H 4.089357 3.888193 5.934388 5.566396 3.879376 15 O 4.550351 2.974730 5.861164 4.854965 2.706950 16 S 4.918669 2.473888 5.606403 4.042886 1.849439 17 O 6.326828 2.849792 6.920942 5.071543 2.642767 18 H 4.525890 2.393146 5.960818 4.957037 2.811126 19 H 4.851318 1.748741 4.763648 2.461308 1.102562 11 12 13 14 15 11 C 0.000000 12 H 2.779483 0.000000 13 H 4.693286 2.484937 0.000000 14 H 1.108200 2.489234 4.782092 0.000000 15 O 1.435054 3.773087 5.451297 1.996447 0.000000 16 S 2.720927 4.860176 5.922371 3.587053 1.703296 17 O 3.697118 6.162264 7.349994 4.517951 2.622954 18 H 1.105909 3.551323 5.436978 1.802837 2.083382 19 H 3.881759 5.557351 5.921004 4.975538 3.687683 16 17 18 19 16 S 0.000000 17 O 1.457253 0.000000 18 H 3.093804 3.727401 0.000000 19 H 2.449048 2.939444 3.872956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2294921 0.7325868 0.6034461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0501943515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000480 -0.000192 -0.000003 Rot= 1.000000 -0.000023 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738628234937E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.03D-07 Max=7.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.76D-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 0.001348485 0.000171570 0.001422807 2 6 0.000760617 -0.000149990 -0.000416537 3 6 0.000122772 -0.000496344 -0.001432343 4 6 -0.000352793 -0.000381149 -0.001506586 5 6 -0.000057293 -0.000104476 -0.000383095 6 6 0.000947571 0.000277040 0.001509701 7 1 0.000076762 -0.000159941 -0.000070827 8 1 0.000154557 0.000052288 0.000247622 9 1 0.000079223 -0.000016075 -0.000056368 10 6 0.000297040 -0.001014995 -0.001193312 11 6 -0.000187397 -0.000241224 -0.000950156 12 1 -0.000036446 -0.000006710 -0.000051584 13 1 0.000091200 0.000044595 0.000268800 14 1 -0.000017223 -0.000034016 -0.000113998 15 8 -0.001839957 0.000092425 0.000803744 16 16 -0.001149175 -0.000762868 0.000196885 17 8 -0.000375497 0.002806705 0.001950031 18 1 0.000089201 0.000007017 -0.000061945 19 1 0.000048352 -0.000083854 -0.000162841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002806705 RMS 0.000778416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007302492 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 = 0.26868 NET REACTION COORDINATE UP TO THIS POINT = 6.45031 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.834458 -1.112454 -0.349611 2 6 0 1.606966 -1.556836 0.147605 3 6 0 0.618120 -0.624024 0.484597 4 6 0 0.876556 0.757987 0.355644 5 6 0 2.121921 1.193689 -0.105134 6 6 0 3.092600 0.256880 -0.474145 7 1 0 -1.068189 -0.686730 1.845625 8 1 0 3.592978 -1.836857 -0.644642 9 1 0 1.414276 -2.622365 0.254799 10 6 0 -0.758431 -1.033720 0.842265 11 6 0 -0.274998 1.697853 0.585145 12 1 0 2.328449 2.258786 -0.202473 13 1 0 4.050584 0.595174 -0.865824 14 1 0 -0.055238 2.747558 0.305350 15 8 0 -1.337583 1.348875 -0.312558 16 16 0 -1.808221 -0.280182 -0.478947 17 8 0 -3.186198 -0.473511 -0.045583 18 1 0 -0.649671 1.673205 1.625610 19 1 0 -0.917486 -2.124660 0.861642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396938 0.000000 3 C 2.417979 1.400542 0.000000 4 C 2.798091 2.436224 1.411869 0.000000 5 C 2.426061 2.809705 2.431724 1.397528 0.000000 6 C 1.399007 2.425540 2.796110 2.418782 1.398570 7 H 4.497883 3.285850 2.167940 2.844167 4.185479 8 H 1.089567 2.156458 3.405279 3.887510 3.411640 9 H 2.159180 1.088105 2.163339 3.424338 3.897766 10 C 3.786240 2.520180 1.480091 2.473903 3.762358 11 C 4.294218 3.785001 2.489755 1.504026 2.544777 12 H 3.412177 3.898982 3.421679 2.161454 1.089294 13 H 2.159035 3.410199 3.884829 3.404841 2.157918 14 H 4.866108 4.616884 3.442834 2.197535 2.706109 15 O 4.844113 4.162364 2.890079 2.387059 3.469190 16 S 4.718460 3.699448 2.633206 2.997059 4.214030 17 O 6.062094 4.917860 3.844032 4.264217 5.564102 18 H 4.878581 4.208334 2.861200 2.186277 3.302595 19 H 4.070476 2.684238 2.179944 3.432823 4.602618 6 7 8 9 10 6 C 0.000000 7 H 4.856325 0.000000 8 H 2.159440 5.408392 0.000000 9 H 3.411478 3.527044 2.484504 0.000000 10 C 4.269546 1.105931 4.668049 2.754917 0.000000 11 C 3.813032 2.811440 5.382173 4.650490 2.785912 12 H 2.159944 4.940437 4.309157 4.987027 4.632591 13 H 1.088847 5.932712 2.484573 4.307955 5.357004 14 H 4.089006 3.897801 5.935388 5.567594 3.883403 15 O 4.565641 2.978928 5.879592 4.864706 2.710312 16 S 4.930162 2.473169 5.623490 4.050764 1.848102 17 O 6.335649 2.847472 6.940808 5.086469 2.645026 18 H 4.518799 2.406835 5.956061 4.958924 2.820088 19 H 4.851479 1.748878 4.764033 2.460302 1.102644 11 12 13 14 15 11 C 0.000000 12 H 2.777215 0.000000 13 H 4.693812 2.484630 0.000000 14 H 1.108360 2.485708 4.781441 0.000000 15 O 1.434135 3.778868 5.468684 1.995629 0.000000 16 S 2.719501 4.861567 5.936456 3.585426 1.703822 17 O 3.686153 6.156411 7.361107 4.505702 2.609549 18 H 1.106144 3.543161 5.427872 1.802962 2.082044 19 H 3.885980 5.557250 5.921432 4.979100 3.690619 16 17 18 19 16 S 0.000000 17 O 1.457396 0.000000 18 H 3.096307 3.719576 0.000000 19 H 2.447996 2.948967 3.883188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2393196 0.7306647 0.6015278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9879941842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000511 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742760265215E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001239660 0.000181603 0.001310086 2 6 0.000750472 -0.000099275 -0.000318224 3 6 0.000144195 -0.000435991 -0.001290882 4 6 -0.000202395 -0.000340150 -0.001270916 5 6 0.000045445 -0.000085650 -0.000294443 6 6 0.000884624 0.000278181 0.001325372 7 1 0.000068084 -0.000147630 -0.000077456 8 1 0.000134782 0.000052430 0.000227141 9 1 0.000078697 -0.000011194 -0.000043593 10 6 0.000240012 -0.000860057 -0.001202188 11 6 -0.000086356 -0.000257157 -0.000815831 12 1 -0.000024581 -0.000005876 -0.000040180 13 1 0.000078721 0.000041981 0.000231729 14 1 -0.000010456 -0.000031401 -0.000093467 15 8 -0.001316207 -0.000004277 0.000498528 16 16 -0.001645075 -0.000370474 0.000203182 17 8 -0.000494142 0.002165373 0.001873680 18 1 0.000074643 -0.000003379 -0.000056288 19 1 0.000039877 -0.000067056 -0.000166251 ------------------------------------------------------------------- Cartesian Forces: Max 0.002165373 RMS 0.000686240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008079594 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 = 0.26870 NET REACTION COORDINATE UP TO THIS POINT = 6.71901 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.844967 -1.110772 -0.338772 2 6 0 1.613080 -1.557800 0.145269 3 6 0 0.619176 -0.627364 0.473947 4 6 0 0.875054 0.755158 0.345532 5 6 0 2.122427 1.193412 -0.107198 6 6 0 3.100226 0.259017 -0.463335 7 1 0 -1.062103 -0.701068 1.839065 8 1 0 3.609071 -1.833484 -0.623349 9 1 0 1.422011 -2.623789 0.250882 10 6 0 -0.756443 -1.040671 0.831696 11 6 0 -0.275316 1.695618 0.578536 12 1 0 2.326285 2.258925 -0.205934 13 1 0 4.061528 0.599630 -0.844726 14 1 0 -0.055760 2.744893 0.296440 15 8 0 -1.344936 1.348627 -0.310321 16 16 0 -1.813897 -0.280856 -0.478400 17 8 0 -3.190057 -0.461165 -0.033292 18 1 0 -0.643032 1.672595 1.621725 19 1 0 -0.913641 -2.132074 0.844414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397024 0.000000 3 C 2.418334 1.400566 0.000000 4 C 2.798307 2.436096 1.411854 0.000000 5 C 2.425892 2.809331 2.431608 1.397487 0.000000 6 C 1.398926 2.425454 2.796387 2.419052 1.398578 7 H 4.491773 3.280173 2.166951 2.846720 4.185478 8 H 1.089565 2.156561 3.405621 3.887756 3.411542 9 H 2.159101 1.088115 2.163334 3.424238 3.897413 10 C 3.787488 2.520563 1.480248 2.474498 3.763049 11 C 4.295747 3.786619 2.491446 1.504030 2.543936 12 H 3.411969 3.898641 3.421568 2.161366 1.089324 13 H 2.159048 3.410205 3.885126 3.405073 2.157925 14 H 4.866607 4.617472 3.443714 2.197241 2.704536 15 O 4.858471 4.171898 2.894366 2.389708 3.476773 16 S 4.734265 3.709948 2.635693 2.997107 4.219704 17 O 6.077567 4.929971 3.846449 4.260056 5.564671 18 H 4.874096 4.207780 2.863629 2.185164 3.296445 19 H 4.070641 2.683824 2.179662 3.432845 4.602405 6 7 8 9 10 6 C 0.000000 7 H 4.852607 0.000000 8 H 2.159418 5.400529 0.000000 9 H 3.411317 3.519944 2.484370 0.000000 10 C 4.270854 1.106142 4.669413 2.754862 0.000000 11 C 3.813608 2.819941 5.384008 4.652478 2.789776 12 H 2.159832 4.942141 4.309012 4.986712 4.633274 13 H 1.088843 5.928419 2.484708 4.307882 5.358528 14 H 4.088654 3.907309 5.936205 5.568539 3.886895 15 O 4.579315 2.983472 5.896270 4.873503 2.712798 16 S 4.943713 2.472330 5.642716 4.061069 1.847127 17 O 6.345964 2.844549 6.961290 5.101849 2.646981 18 H 4.511946 2.420151 5.950909 4.960093 2.828218 19 H 4.851665 1.749043 4.764284 2.459539 1.102739 11 12 13 14 15 11 C 0.000000 12 H 2.775074 0.000000 13 H 4.694154 2.484428 0.000000 14 H 1.108495 2.482475 4.780844 0.000000 15 O 1.433373 3.783834 5.484199 1.994916 0.000000 16 S 2.718602 4.864754 5.952316 3.584212 1.703934 17 O 3.677195 6.152945 7.373547 4.495703 2.599339 18 H 1.106340 3.535670 5.419181 1.803078 2.080967 19 H 3.889650 5.557088 5.921800 4.982072 3.692521 16 17 18 19 16 S 0.000000 17 O 1.457549 0.000000 18 H 3.097970 3.712054 0.000000 19 H 2.446897 2.957089 3.892678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2494912 0.7283910 0.5993950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9114496825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000052 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746418947911E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.91D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001116768 0.000177806 0.001196431 2 6 0.000707907 -0.000061564 -0.000250033 3 6 0.000150634 -0.000376525 -0.001168214 4 6 -0.000099725 -0.000295488 -0.001073723 5 6 0.000115771 -0.000068869 -0.000201417 6 6 0.000813158 0.000264890 0.001179443 7 1 0.000059649 -0.000139019 -0.000083280 8 1 0.000115902 0.000050481 0.000206217 9 1 0.000074117 -0.000007442 -0.000034633 10 6 0.000193167 -0.000741219 -0.001199150 11 6 -0.000024104 -0.000253347 -0.000711597 12 1 -0.000014522 -0.000004702 -0.000027647 13 1 0.000068762 0.000038356 0.000201733 14 1 -0.000005707 -0.000027590 -0.000077108 15 8 -0.000922713 -0.000056394 0.000230262 16 16 -0.001916634 -0.000091647 0.000186907 17 8 -0.000526076 0.001655066 0.001844943 18 1 0.000060002 -0.000010099 -0.000050692 19 1 0.000033643 -0.000052694 -0.000168441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916634 RMS 0.000622199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008670057 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26878 NET REACTION COORDINATE UP TO THIS POINT = 6.98779 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.855418 -1.108973 -0.327859 2 6 0 1.619358 -1.558573 0.143194 3 6 0 0.620346 -0.630509 0.463262 4 6 0 0.874174 0.752454 0.336066 5 6 0 2.123557 1.193233 -0.108619 6 6 0 3.107963 0.261248 -0.452589 7 1 0 -1.056349 -0.715959 1.831608 8 1 0 3.624822 -1.830041 -0.602120 9 1 0 1.429923 -2.625008 0.247335 10 6 0 -0.754625 -1.047357 0.820089 11 6 0 -0.275268 1.693245 0.572072 12 1 0 2.324939 2.259148 -0.208356 13 1 0 4.072284 0.604080 -0.824213 14 1 0 -0.055957 2.742236 0.288295 15 8 0 -1.350602 1.348071 -0.309588 16 16 0 -1.820881 -0.280777 -0.477886 17 8 0 -3.194281 -0.450691 -0.019799 18 1 0 -0.637191 1.671283 1.617474 19 1 0 -0.910023 -2.139192 0.825252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397096 0.000000 3 C 2.418749 1.400633 0.000000 4 C 2.798399 2.435847 1.411806 0.000000 5 C 2.425663 2.808926 2.431610 1.397493 0.000000 6 C 1.398872 2.425418 2.796829 2.419312 1.398558 7 H 4.485497 3.274164 2.165867 2.849527 4.185845 8 H 1.089559 2.156634 3.405993 3.887870 3.411381 9 H 2.158992 1.088124 2.163346 3.424030 3.897024 10 C 3.788666 2.520977 1.480416 2.475194 3.763863 11 C 4.296917 3.787858 2.492749 1.503996 2.543169 12 H 3.411734 3.898259 3.421524 2.161305 1.089347 13 H 2.159093 3.410248 3.885573 3.405315 2.157942 14 H 4.866987 4.617867 3.444330 2.196965 2.703189 15 O 4.871140 4.180222 2.897709 2.391915 3.483409 16 S 4.751441 3.722062 2.639633 2.998901 4.227014 17 O 6.093201 4.942175 3.849294 4.257526 5.566846 18 H 4.869545 4.206838 2.865633 2.184142 3.290845 19 H 4.070573 2.683298 2.179263 3.432824 4.602149 6 7 8 9 10 6 C 0.000000 7 H 4.849122 0.000000 8 H 2.159397 5.392362 0.000000 9 H 3.411186 3.512255 2.484175 0.000000 10 C 4.272205 1.106360 4.670634 2.754865 0.000000 11 C 3.814026 2.828566 5.385440 4.654078 2.793241 12 H 2.159717 4.944272 4.308852 4.986350 4.634046 13 H 1.088831 5.924421 2.484853 4.307819 5.360039 14 H 4.088348 3.916850 5.936892 5.569275 3.889981 15 O 4.591343 2.988567 5.911075 4.881275 2.714671 16 S 4.958622 2.471367 5.663155 4.072970 1.846425 17 O 6.357079 2.840568 6.981538 5.116862 2.648273 18 H 4.505500 2.433203 5.945639 4.960682 2.835598 19 H 4.851721 1.749215 4.764219 2.458730 1.102850 11 12 13 14 15 11 C 0.000000 12 H 2.773155 0.000000 13 H 4.694369 2.484299 0.000000 14 H 1.108606 2.479657 4.780351 0.000000 15 O 1.432764 3.788127 5.497822 1.994308 0.000000 16 S 2.718105 4.869464 5.969280 3.583378 1.703712 17 O 3.669797 6.151469 7.386650 4.487625 2.592041 18 H 1.106498 3.528945 5.411092 1.803189 2.080142 19 H 3.892889 5.556862 5.921964 4.984584 3.693640 16 17 18 19 16 S 0.000000 17 O 1.457719 0.000000 18 H 3.098741 3.704342 0.000000 19 H 2.445717 2.963609 3.901509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2596905 0.7259257 0.5971554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8266909559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000517 -0.000208 -0.000055 Rot= 1.000000 -0.000071 0.000117 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749721160845E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.19D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=5.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000992081 0.000167373 0.001083493 2 6 0.000647963 -0.000035355 -0.000209121 3 6 0.000147555 -0.000322714 -0.001059227 4 6 -0.000034393 -0.000253195 -0.000909851 5 6 0.000157934 -0.000054035 -0.000112142 6 6 0.000739964 0.000245754 0.001067221 7 1 0.000051850 -0.000131938 -0.000087502 8 1 0.000099172 0.000047017 0.000185131 9 1 0.000067392 -0.000004773 -0.000029524 10 6 0.000156045 -0.000649682 -0.001179802 11 6 0.000007530 -0.000239388 -0.000633754 12 1 -0.000006859 -0.000003359 -0.000015532 13 1 0.000060558 0.000034505 0.000178548 14 1 -0.000002773 -0.000023705 -0.000064628 15 8 -0.000637108 -0.000086205 0.000004019 16 16 -0.002026513 0.000089184 0.000160386 17 8 -0.000495632 0.001275045 0.001836253 18 1 0.000046117 -0.000013995 -0.000045978 19 1 0.000029116 -0.000040533 -0.000167989 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026513 RMS 0.000574764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009157289 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 7.25666 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.865549 -1.107127 -0.317113 2 6 0 1.625558 -1.559188 0.141230 3 6 0 0.621560 -0.633425 0.452672 4 6 0 0.873742 0.749931 0.327304 5 6 0 2.125162 1.193149 -0.109291 6 6 0 3.115627 0.263512 -0.441880 7 1 0 -1.051022 -0.731288 1.823417 8 1 0 3.639890 -1.826609 -0.581432 9 1 0 1.437667 -2.626048 0.243889 10 6 0 -0.752966 -1.053795 0.807702 11 6 0 -0.275043 1.690831 0.565706 12 1 0 2.324333 2.259448 -0.209560 13 1 0 4.082727 0.608447 -0.804178 14 1 0 -0.055964 2.739660 0.280805 15 8 0 -1.354820 1.347284 -0.310372 16 16 0 -1.828727 -0.280138 -0.477446 17 8 0 -3.198496 -0.441791 -0.005113 18 1 0 -0.632362 1.669462 1.612838 19 1 0 -0.906606 -2.146013 0.804574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397145 0.000000 3 C 2.419184 1.400730 0.000000 4 C 2.798434 2.435545 1.411731 0.000000 5 C 2.425414 2.808509 2.431664 1.397537 0.000000 6 C 1.398841 2.425398 2.797336 2.419565 1.398521 7 H 4.479136 3.267913 2.164729 2.852557 4.186521 8 H 1.089551 2.156683 3.406372 3.887921 3.411195 9 H 2.158864 1.088133 2.163369 3.423770 3.896621 10 C 3.789684 2.521306 1.480567 2.475962 3.764738 11 C 4.297821 3.788811 2.493760 1.503941 2.542497 12 H 3.411497 3.897860 3.421505 2.161267 1.089365 13 H 2.159155 3.410296 3.886077 3.405562 2.157964 14 H 4.867291 4.618126 3.444747 2.196711 2.702070 15 O 4.882182 4.187383 2.900263 2.393732 3.489193 16 S 4.769261 3.735080 2.644587 3.002000 4.235487 17 O 6.108410 4.953938 3.852158 4.256034 5.570029 18 H 4.865135 4.205712 2.867332 2.183228 3.285808 19 H 4.070211 2.682581 2.178772 3.432770 4.601822 6 7 8 9 10 6 C 0.000000 7 H 4.845840 0.000000 8 H 2.159382 5.384020 0.000000 9 H 3.411068 3.504083 2.483957 0.000000 10 C 4.273495 1.106582 4.671628 2.754766 0.000000 11 C 3.814330 2.837365 5.386558 4.655361 2.796416 12 H 2.159602 4.946768 4.308693 4.985966 4.634885 13 H 1.088817 5.920687 2.484999 4.307755 5.361449 14 H 4.088101 3.926483 5.937474 5.569840 3.892780 15 O 4.601821 2.994296 5.924035 4.888001 2.716155 16 S 4.974280 2.470290 5.684026 4.085701 1.845918 17 O 6.368389 2.835309 7.000956 5.130983 2.648743 18 H 4.499553 2.446062 5.940493 4.960891 2.842343 19 H 4.851578 1.749384 4.763785 2.457725 1.102976 11 12 13 14 15 11 C 0.000000 12 H 2.771483 0.000000 13 H 4.694497 2.484215 0.000000 14 H 1.108696 2.477271 4.779960 0.000000 15 O 1.432291 3.791882 5.509687 1.993798 0.000000 16 S 2.717871 4.875363 5.986788 3.582850 1.703233 17 O 3.663399 6.151433 7.399846 4.480947 2.587105 18 H 1.106624 3.522961 5.403682 1.803294 2.079539 19 H 3.895805 5.556574 5.921873 4.986755 3.694201 16 17 18 19 16 S 0.000000 17 O 1.457909 0.000000 18 H 3.098631 3.695971 0.000000 19 H 2.444458 2.968624 3.909776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2697095 0.7234013 0.5949003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7393788805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000089 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752745257066E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.55D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000873502 0.000155455 0.000974049 2 6 0.000581981 -0.000017736 -0.000189610 3 6 0.000138613 -0.000276500 -0.000962150 4 6 0.000004743 -0.000216070 -0.000773672 5 6 0.000178851 -0.000040688 -0.000030702 6 6 0.000669040 0.000226525 0.000980671 7 1 0.000045040 -0.000125357 -0.000089787 8 1 0.000084907 0.000042823 0.000164612 9 1 0.000060005 -0.000002959 -0.000027517 10 6 0.000127028 -0.000578398 -0.001144710 11 6 0.000018497 -0.000221427 -0.000576247 12 1 -0.000001464 -0.000002029 -0.000004465 13 1 0.000053413 0.000030924 0.000160895 14 1 -0.000001237 -0.000020299 -0.000055352 15 8 -0.000430898 -0.000107396 -0.000181736 16 16 -0.002032546 0.000192190 0.000135757 17 8 -0.000428871 0.001007329 0.001827169 18 1 0.000033579 -0.000015877 -0.000042467 19 1 0.000025817 -0.000030510 -0.000164735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032546 RMS 0.000536407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009636218 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 7.52561 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.875209 -1.105264 -0.306708 2 6 0 1.631526 -1.559673 0.139227 3 6 0 0.622769 -0.636115 0.442254 4 6 0 0.873607 0.747600 0.319247 5 6 0 2.127100 1.193162 -0.109164 6 6 0 3.123102 0.265787 -0.431164 7 1 0 -1.046135 -0.746928 1.814665 8 1 0 3.654096 -1.823216 -0.561613 9 1 0 1.445035 -2.626941 0.240276 10 6 0 -0.751447 -1.060022 0.794785 11 6 0 -0.274790 1.688431 0.559384 12 1 0 2.324339 2.259830 -0.209463 13 1 0 4.092795 0.612723 -0.784465 14 1 0 -0.055898 2.737193 0.273813 15 8 0 -1.357829 1.346282 -0.312617 16 16 0 -1.837087 -0.279136 -0.477081 17 8 0 -3.202444 -0.434063 0.010668 18 1 0 -0.628651 1.667301 1.607798 19 1 0 -0.903349 -2.152559 0.782815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419613 1.400848 0.000000 4 C 2.798452 2.435233 1.411637 0.000000 5 C 2.425171 2.808094 2.431733 1.397607 0.000000 6 C 1.398828 2.425375 2.797847 2.419811 1.398474 7 H 4.472758 3.261520 2.163569 2.855748 4.187420 8 H 1.089540 2.156715 3.406743 3.887946 3.411006 9 H 2.158724 1.088141 2.163401 3.423492 3.896217 10 C 3.790510 2.521501 1.480691 2.476779 3.765633 11 C 4.298528 3.789559 2.494564 1.503877 2.541913 12 H 3.411272 3.897458 3.421487 2.161249 1.089378 13 H 2.159224 3.410331 3.886581 3.405810 2.157985 14 H 4.867532 4.618287 3.445021 2.196480 2.701144 15 O 4.891699 4.193445 2.902154 2.395199 3.494219 16 S 4.787197 3.748452 2.650190 3.006026 4.244738 17 O 6.122835 4.964957 3.854783 4.255084 5.573711 18 H 4.861016 4.204576 2.868845 2.182428 3.281299 19 H 4.069568 2.681662 2.178215 3.432694 4.601423 6 7 8 9 10 6 C 0.000000 7 H 4.842713 0.000000 8 H 2.159376 5.375617 0.000000 9 H 3.410955 3.495580 2.483737 0.000000 10 C 4.274675 1.106808 4.672375 2.754496 0.000000 11 C 3.814547 2.846345 5.387434 4.656401 2.799394 12 H 2.159487 4.949523 4.308542 4.985576 4.635772 13 H 1.088803 5.917155 2.485140 4.307685 5.362721 14 H 4.087894 3.936229 5.937956 5.570266 3.895387 15 O 4.610885 3.000669 5.935243 4.893694 2.717413 16 S 4.990243 2.469116 5.704772 4.098673 1.845546 17 O 6.379462 2.828773 7.019216 5.143977 2.648405 18 H 4.494135 2.458778 5.935652 4.960928 2.848571 19 H 4.851231 1.749543 4.763009 2.456480 1.103112 11 12 13 14 15 11 C 0.000000 12 H 2.770035 0.000000 13 H 4.694558 2.484155 0.000000 14 H 1.108768 2.475269 4.779642 0.000000 15 O 1.431930 3.795203 5.519968 1.993378 0.000000 16 S 2.717784 4.882155 6.004449 3.582558 1.702563 17 O 3.657489 6.152304 7.412726 4.475138 2.583940 18 H 1.106723 3.517623 5.396953 1.803395 2.079122 19 H 3.898488 5.556236 5.921537 4.988680 3.694376 16 17 18 19 16 S 0.000000 17 O 1.458115 0.000000 18 H 3.097685 3.686592 0.000000 19 H 2.443137 2.972420 3.917574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2794383 0.7209089 0.5926943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6537699447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 0.000120 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755542181238E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.90D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.15D-08 Max=8.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000765102 0.000144715 0.000870295 2 6 0.000517170 -0.000005895 -0.000185004 3 6 0.000126587 -0.000237803 -0.000875736 4 6 0.000026899 -0.000184738 -0.000659686 5 6 0.000185318 -0.000028531 0.000041305 6 6 0.000602615 0.000209875 0.000912080 7 1 0.000039346 -0.000118914 -0.000090273 8 1 0.000072923 0.000038526 0.000145255 9 1 0.000052862 -0.000001705 -0.000027666 10 6 0.000104376 -0.000521889 -0.001097156 11 6 0.000017158 -0.000203064 -0.000533058 12 1 0.000002081 -0.000000831 0.000005353 13 1 0.000046943 0.000027816 0.000147292 14 1 -0.000000668 -0.000017530 -0.000048522 15 8 -0.000279866 -0.000126825 -0.000331800 16 16 -0.001978146 0.000238240 0.000119555 17 8 -0.000346692 0.000827438 0.001807024 18 1 0.000022624 -0.000016441 -0.000040072 19 1 0.000023369 -0.000022444 -0.000159188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001978146 RMS 0.000503216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010166862 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26900 NET REACTION COORDINATE UP TO THIS POINT = 7.79462 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884327 -1.103389 -0.296755 2 6 0 1.637180 -1.560052 0.137062 3 6 0 0.623940 -0.638602 0.432052 4 6 0 0.873658 0.745454 0.311876 5 6 0 2.129254 1.193275 -0.108226 6 6 0 3.130319 0.268078 -0.420402 7 1 0 -1.041648 -0.762773 1.805517 8 1 0 3.667376 -1.819861 -0.542867 9 1 0 1.451930 -2.627716 0.236274 10 6 0 -0.750046 -1.066077 0.781551 11 6 0 -0.274611 1.686070 0.553053 12 1 0 2.324823 2.260306 -0.208042 13 1 0 4.102461 0.616933 -0.764930 14 1 0 -0.055847 2.734833 0.267167 15 8 0 -1.359822 1.345047 -0.316238 16 16 0 -1.845715 -0.277946 -0.476764 17 8 0 -3.205975 -0.427107 0.027401 18 1 0 -0.626089 1.664934 1.602348 19 1 0 -0.900211 -2.158859 0.760356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420027 1.400979 0.000000 4 C 2.798471 2.434930 1.411528 0.000000 5 C 2.424942 2.807688 2.431798 1.397695 0.000000 6 C 1.398829 2.425343 2.798335 2.420049 1.398419 7 H 4.466413 3.255076 2.162409 2.859040 4.188455 8 H 1.089527 2.156733 3.407101 3.887967 3.410824 9 H 2.158577 1.088149 2.163439 3.423213 3.895821 10 C 3.791148 2.521552 1.480785 2.477631 3.766529 11 C 4.299086 3.790159 2.495223 1.503811 2.541398 12 H 3.411065 3.897062 3.421461 2.161244 1.089388 13 H 2.159294 3.410347 3.887061 3.406053 2.158003 14 H 4.867707 4.618366 3.445194 2.196271 2.700368 15 O 4.899798 4.198465 2.903467 2.396346 3.498565 16 S 4.804899 3.761800 2.656166 3.010696 4.254491 17 O 6.136302 4.975112 3.857035 4.254318 5.577517 18 H 4.857286 4.203568 2.870269 2.181743 3.277261 19 H 4.068688 2.680563 2.177614 3.432605 4.600967 6 7 8 9 10 6 C 0.000000 7 H 4.839698 0.000000 8 H 2.159379 5.367239 0.000000 9 H 3.410841 3.486900 2.483524 0.000000 10 C 4.275733 1.107037 4.672889 2.754041 0.000000 11 C 3.814690 2.855494 5.388122 4.657257 2.802243 12 H 2.159374 4.952430 4.308402 4.985191 4.636696 13 H 1.088788 5.913768 2.485272 4.307607 5.363856 14 H 4.087699 3.946083 5.938331 5.570572 3.897874 15 O 4.618667 3.007655 5.944807 4.898374 2.718546 16 S 5.006219 2.467871 5.725037 4.111484 1.845264 17 O 6.390025 2.821113 7.036186 5.155810 2.647378 18 H 4.489246 2.471381 5.931238 4.960964 2.854382 19 H 4.850709 1.749692 4.761949 2.455006 1.103254 11 12 13 14 15 11 C 0.000000 12 H 2.768767 0.000000 13 H 4.694560 2.484108 0.000000 14 H 1.108824 2.473578 4.779356 0.000000 15 O 1.431659 3.798160 5.528835 1.993042 0.000000 16 S 2.717766 4.889615 6.022014 3.582443 1.701754 17 O 3.651674 6.153646 7.425028 4.469749 2.582034 18 H 1.106799 3.512814 5.390872 1.803488 2.078862 19 H 3.901004 5.555868 5.921001 4.990431 3.694274 16 17 18 19 16 S 0.000000 17 O 1.458334 0.000000 18 H 3.095961 3.675990 0.000000 19 H 2.441778 2.975354 3.924982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2888312 0.7185031 0.5905779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5726238123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758146231253E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.55D-08 Max=9.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000668390 0.000136041 0.000773636 2 6 0.000457349 0.000002270 -0.000189583 3 6 0.000113408 -0.000205643 -0.000798727 4 6 0.000038594 -0.000158782 -0.000563355 5 6 0.000182632 -0.000017440 0.000103621 6 6 0.000541691 0.000196349 0.000855511 7 1 0.000034717 -0.000112536 -0.000089315 8 1 0.000062895 0.000034489 0.000127396 9 1 0.000046405 -0.000000775 -0.000029116 10 6 0.000086555 -0.000476088 -0.001041275 11 6 0.000009258 -0.000186118 -0.000499441 12 1 0.000004224 0.000000165 0.000013891 13 1 0.000041010 0.000025189 0.000136492 14 1 -0.000000726 -0.000015362 -0.000043452 15 8 -0.000166754 -0.000146983 -0.000451537 16 16 -0.001891921 0.000245865 0.000113111 17 8 -0.000262477 0.000711621 0.001772744 18 1 0.000013255 -0.000016212 -0.000038540 19 1 0.000021494 -0.000016049 -0.000152059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891921 RMS 0.000473435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010764609 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 = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 8.06365 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892881 -1.101496 -0.287327 2 6 0 1.642486 -1.560340 0.134645 3 6 0 0.625054 -0.640914 0.422087 4 6 0 0.873816 0.743473 0.305158 5 6 0 2.131536 1.193492 -0.106488 6 6 0 3.137243 0.270399 -0.409569 7 1 0 -1.037505 -0.778732 1.796112 8 1 0 3.679730 -1.816530 -0.525310 9 1 0 1.458320 -2.628396 0.231723 10 6 0 -0.748744 -1.071998 0.768176 11 6 0 -0.274568 1.683755 0.546680 12 1 0 2.325668 2.260886 -0.205311 13 1 0 4.111716 0.621114 -0.745475 14 1 0 -0.055874 2.732564 0.260746 15 8 0 -1.360952 1.343548 -0.321139 16 16 0 -1.854448 -0.276703 -0.476460 17 8 0 -3.209016 -0.420583 0.044924 18 1 0 -0.624662 1.662457 1.596493 19 1 0 -0.897157 -2.164941 0.737507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397171 0.000000 3 C 2.420422 1.401120 0.000000 4 C 2.798495 2.434643 1.411411 0.000000 5 C 2.424730 2.807296 2.431856 1.397795 0.000000 6 C 1.398840 2.425300 2.798793 2.420277 1.398358 7 H 4.460138 3.248651 2.161259 2.862376 4.189555 8 H 1.089514 2.156742 3.407445 3.887988 3.410652 9 H 2.158426 1.088156 2.163483 3.422943 3.895438 10 C 3.791620 2.521471 1.480855 2.478511 3.767425 11 C 4.299526 3.790650 2.495782 1.503745 2.540929 12 H 3.410875 3.896676 3.421427 2.161249 1.089396 13 H 2.159362 3.410345 3.887509 3.406288 2.158016 14 H 4.867807 4.618371 3.445293 2.196082 2.699697 15 O 4.906575 4.202493 2.904254 2.397191 3.502294 16 S 4.822155 3.774879 2.662323 3.015810 4.264553 17 O 6.148754 4.984392 3.858872 4.253500 5.581188 18 H 4.854001 4.202783 2.871679 2.181172 3.273637 19 H 4.067627 2.679323 2.176987 3.432512 4.600476 6 7 8 9 10 6 C 0.000000 7 H 4.836758 0.000000 8 H 2.159389 5.358948 0.000000 9 H 3.410727 3.478177 2.483322 0.000000 10 C 4.276682 1.107268 4.673201 2.753414 0.000000 11 C 3.814766 2.864785 5.388657 4.657977 2.805009 12 H 2.159262 4.955391 4.308272 4.984814 4.637650 13 H 1.088775 5.910474 2.485396 4.307522 5.364870 14 H 4.087490 3.956027 5.938592 5.570773 3.900288 15 O 4.625282 3.015202 5.952836 4.902070 2.719608 16 S 5.022029 2.466579 5.744612 4.123883 1.845045 17 O 6.399924 2.812542 7.051855 5.166562 2.645822 18 H 4.484868 2.483886 5.927326 4.961132 2.859851 19 H 4.850057 1.749834 4.760671 2.453341 1.103400 11 12 13 14 15 11 C 0.000000 12 H 2.767634 0.000000 13 H 4.694503 2.484068 0.000000 14 H 1.108867 2.472130 4.779069 0.000000 15 O 1.431461 3.800802 5.536431 1.992783 0.000000 16 S 2.717763 4.897576 6.039334 3.582461 1.700846 17 O 3.645680 6.155130 7.436597 4.464440 2.580988 18 H 1.106854 3.508427 5.385396 1.803571 2.078735 19 H 3.903395 5.555488 5.920316 4.992055 3.693958 16 17 18 19 16 S 0.000000 17 O 1.458561 0.000000 18 H 3.093517 3.664056 0.000000 19 H 2.440402 2.977776 3.932059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2978766 0.7162126 0.5885738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4975263643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000404 -0.000206 -0.000121 Rot= 1.000000 -0.000139 0.000121 -0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760582262615E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000583408 0.000129470 0.000684794 2 6 0.000403949 0.000008093 -0.000198857 3 6 0.000100333 -0.000178917 -0.000729949 4 6 0.000043962 -0.000137352 -0.000481278 5 6 0.000174366 -0.000007465 0.000156567 6 6 0.000486529 0.000185386 0.000806887 7 1 0.000030984 -0.000106279 -0.000087308 8 1 0.000054515 0.000030855 0.000111175 9 1 0.000040799 0.000000006 -0.000031180 10 6 0.000072311 -0.000438088 -0.000981005 11 6 -0.000001635 -0.000171255 -0.000472105 12 1 0.000005356 0.000000937 0.000021204 13 1 0.000035560 0.000022961 0.000127575 14 1 -0.000001154 -0.000013700 -0.000039621 15 8 -0.000080373 -0.000168006 -0.000545540 16 16 -0.001791079 0.000229781 0.000114713 17 8 -0.000183198 0.000640142 0.001725583 18 1 0.000005362 -0.000015553 -0.000037631 19 1 0.000020004 -0.000011016 -0.000144025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791079 RMS 0.000446316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011411118 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 = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 8.33271 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.900878 -1.099574 -0.278463 2 6 0 1.647438 -1.560549 0.131921 3 6 0 0.626098 -0.643075 0.412370 4 6 0 0.874028 0.741638 0.299062 5 6 0 2.133878 1.193814 -0.103980 6 6 0 3.143858 0.272766 -0.398660 7 1 0 -1.033647 -0.794734 1.786562 8 1 0 3.691191 -1.813207 -0.508999 9 1 0 1.464218 -2.628996 0.226530 10 6 0 -0.747525 -1.077810 0.754789 11 6 0 -0.274699 1.681484 0.540245 12 1 0 2.326771 2.261576 -0.201311 13 1 0 4.120558 0.625298 -0.726042 14 1 0 -0.056020 2.730368 0.254455 15 8 0 -1.361338 1.341755 -0.327212 16 16 0 -1.863177 -0.275506 -0.476136 17 8 0 -3.211540 -0.414224 0.063077 18 1 0 -0.624325 1.659938 1.590248 19 1 0 -0.894160 -2.170827 0.714503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397148 0.000000 3 C 2.420799 1.401266 0.000000 4 C 2.798521 2.434371 1.411290 0.000000 5 C 2.424534 2.806918 2.431908 1.397901 0.000000 6 C 1.398858 2.425248 2.799223 2.420492 1.398294 7 H 4.453958 3.242303 2.160129 2.865715 4.190667 8 H 1.089501 2.156743 3.407774 3.888008 3.410490 9 H 2.158273 1.088164 2.163531 3.422683 3.895068 10 C 3.791956 2.521280 1.480907 2.479418 3.768321 11 C 4.299867 3.791057 2.496269 1.503680 2.540490 12 H 3.410701 3.896302 3.421387 2.161260 1.089402 13 H 2.159428 3.410329 3.887930 3.406513 2.158024 14 H 4.867823 4.618306 3.445335 2.195911 2.699097 15 O 4.912123 4.205580 2.904554 2.397754 3.505461 16 S 4.838841 3.787544 2.668528 3.021226 4.274793 17 O 6.160196 4.992842 3.860291 4.252479 5.584549 18 H 4.851191 4.202281 2.873121 2.180711 3.270377 19 H 4.066433 2.677977 2.176349 3.432424 4.599971 6 7 8 9 10 6 C 0.000000 7 H 4.833870 0.000000 8 H 2.159405 5.350792 0.000000 9 H 3.410612 3.469517 2.483128 0.000000 10 C 4.277541 1.107499 4.673347 2.752643 0.000000 11 C 3.814781 2.874190 5.389068 4.658592 2.807721 12 H 2.159153 4.958335 4.308151 4.984450 4.638634 13 H 1.088762 5.907241 2.485512 4.307431 5.365787 14 H 4.087246 3.966037 5.938731 5.570878 3.902657 15 O 4.630835 3.023245 5.959436 4.904820 2.720623 16 S 5.037559 2.465263 5.763385 4.135724 1.844870 17 O 6.409074 2.803286 7.066266 5.176354 2.643895 18 H 4.480983 2.496297 5.923956 4.961522 2.865037 19 H 4.849315 1.749971 4.759232 2.451526 1.103545 11 12 13 14 15 11 C 0.000000 12 H 2.766597 0.000000 13 H 4.694390 2.484033 0.000000 14 H 1.108898 2.470867 4.778755 0.000000 15 O 1.431322 3.803166 5.542884 1.992596 0.000000 16 S 2.717738 4.905913 6.056318 3.582577 1.699868 17 O 3.639329 6.156517 7.447347 4.458967 2.580510 18 H 1.106892 3.504372 5.380483 1.803645 2.078722 19 H 3.905687 5.555115 5.919533 4.993579 3.693461 16 17 18 19 16 S 0.000000 17 O 1.458793 0.000000 18 H 3.090411 3.650764 0.000000 19 H 2.439028 2.979977 3.938845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3065768 0.7140505 0.5866937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4292699157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762869656102E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.87D-08 Max=9.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000509412 0.000124531 0.000604184 2 6 0.000357245 0.000012375 -0.000209671 3 6 0.000087985 -0.000156559 -0.000668383 4 6 0.000045449 -0.000119689 -0.000411039 5 6 0.000162894 0.000001282 0.000200635 6 6 0.000436848 0.000176221 0.000763617 7 1 0.000027964 -0.000100216 -0.000084612 8 1 0.000047503 0.000027671 0.000096630 9 1 0.000036030 0.000000729 -0.000033384 10 6 0.000060726 -0.000405893 -0.000919531 11 6 -0.000013462 -0.000158511 -0.000448934 12 1 0.000005764 0.000001460 0.000027343 13 1 0.000030590 0.000021033 0.000119925 14 1 -0.000001782 -0.000012438 -0.000036653 15 8 -0.000013661 -0.000189000 -0.000617491 16 16 -0.001685508 0.000200961 0.000121737 17 8 -0.000111580 0.000597779 0.001668408 18 1 -0.000001181 -0.000014676 -0.000037152 19 1 0.000018763 -0.000007059 -0.000135631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001685508 RMS 0.000421498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012087980 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 = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 8.60177 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908341 -1.097618 -0.270179 2 6 0 1.652051 -1.560684 0.128865 3 6 0 0.627069 -0.645108 0.402908 4 6 0 0.874259 0.739929 0.293550 5 6 0 2.136230 1.194238 -0.100743 6 6 0 3.150155 0.275185 -0.387681 7 1 0 -1.030023 -0.810728 1.776952 8 1 0 3.701812 -1.809880 -0.493945 9 1 0 1.469657 -2.629526 0.220653 10 6 0 -0.746378 -1.083535 0.741487 11 6 0 -0.275023 1.679250 0.533737 12 1 0 2.328050 2.262375 -0.196106 13 1 0 4.128989 0.629504 -0.706609 14 1 0 -0.056314 2.728226 0.248225 15 8 0 -1.361080 1.339646 -0.334348 16 16 0 -1.871833 -0.274419 -0.475766 17 8 0 -3.213539 -0.407840 0.081713 18 1 0 -0.625015 1.657424 1.583636 19 1 0 -0.891200 -2.176537 0.691517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397116 0.000000 3 C 2.421160 1.401416 0.000000 4 C 2.798547 2.434112 1.411166 0.000000 5 C 2.424349 2.806554 2.431959 1.398011 0.000000 6 C 1.398882 2.425191 2.799631 2.420695 1.398225 7 H 4.447894 3.236069 2.159023 2.869025 4.191752 8 H 1.089488 2.156737 3.408091 3.888025 3.410334 9 H 2.158117 1.088171 2.163582 3.422433 3.894713 10 C 3.792182 2.520999 1.480949 2.480349 3.769222 11 C 4.300126 3.791399 2.496703 1.503616 2.540067 12 H 3.410540 3.895942 3.421347 2.161276 1.089406 13 H 2.159492 3.410303 3.888330 3.406726 2.158028 14 H 4.867751 4.618171 3.445333 2.195755 2.698545 15 O 4.916536 4.207783 2.904399 2.398052 3.508118 16 S 4.854893 3.799712 2.674694 3.026841 4.285110 17 O 6.170660 5.000524 3.861312 4.251158 5.587484 18 H 4.848865 4.202095 2.874628 2.180353 3.267437 19 H 4.065149 2.676560 2.175709 3.432346 4.599471 6 7 8 9 10 6 C 0.000000 7 H 4.831017 0.000000 8 H 2.159424 5.342803 0.000000 9 H 3.410497 3.460996 2.482939 0.000000 10 C 4.278330 1.107730 4.673357 2.751758 0.000000 11 C 3.814741 2.883678 5.389376 4.659129 2.810394 12 H 2.159046 4.961207 4.308038 4.984097 4.639645 13 H 1.088749 5.904045 2.485618 4.307335 5.366628 14 H 4.086958 3.976092 5.938748 5.570893 3.904999 15 O 4.635424 3.031715 5.964718 4.906672 2.721596 16 S 5.052740 2.463942 5.781305 4.146937 1.844728 17 O 6.417434 2.793546 7.079491 5.185318 2.641732 18 H 4.477564 2.508620 5.921146 4.962189 2.869982 19 H 4.848521 1.750108 4.757680 2.449604 1.103687 11 12 13 14 15 11 C 0.000000 12 H 2.765627 0.000000 13 H 4.694225 2.484002 0.000000 14 H 1.108918 2.469744 4.778399 0.000000 15 O 1.431231 3.805288 5.548309 1.992476 0.000000 16 S 2.717668 4.914524 6.072909 3.582757 1.698845 17 O 3.632513 6.157633 7.457229 4.453169 2.580392 18 H 1.106914 3.500577 5.376095 1.803707 2.078807 19 H 3.907898 5.554762 5.918692 4.995021 3.692795 16 17 18 19 16 S 0.000000 17 O 1.459028 0.000000 18 H 3.086699 3.636145 0.000000 19 H 2.437672 2.982182 3.945376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3149381 0.7120206 0.5849421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3681415739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000339 -0.000195 -0.000145 Rot= 1.000000 -0.000166 0.000120 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765024211515E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.94D-08 Max=9.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000445350 0.000120708 0.000531916 2 6 0.000316822 0.000015591 -0.000219931 3 6 0.000076681 -0.000137749 -0.000613171 4 6 0.000044495 -0.000105105 -0.000350933 5 6 0.000149684 0.000008672 0.000236361 6 6 0.000392194 0.000168108 0.000724105 7 1 0.000025490 -0.000094420 -0.000081520 8 1 0.000041617 0.000024922 0.000083742 9 1 0.000032018 0.000001439 -0.000035414 10 6 0.000051104 -0.000378133 -0.000859215 11 6 -0.000025037 -0.000147607 -0.000428625 12 1 0.000005666 0.000001738 0.000032371 13 1 0.000026083 0.000019317 0.000113148 14 1 -0.000002493 -0.000011477 -0.000034306 15 8 0.000037807 -0.000208814 -0.000670242 16 16 -0.001580625 0.000166981 0.000131738 17 8 -0.000048039 0.000573464 0.001604209 18 1 -0.000006504 -0.000013704 -0.000036959 19 1 0.000017688 -0.000003932 -0.000127274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001604209 RMS 0.000398711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012778294 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 8.87085 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915300 -1.095624 -0.262470 2 6 0 1.656343 -1.560753 0.125477 3 6 0 0.627964 -0.647033 0.393699 4 6 0 0.874480 0.738328 0.288581 5 6 0 2.138552 1.194757 -0.096830 6 6 0 3.156134 0.277661 -0.376644 7 1 0 -1.026593 -0.826676 1.767340 8 1 0 3.711655 -1.806541 -0.480120 9 1 0 1.474681 -2.629994 0.214096 10 6 0 -0.745295 -1.089188 0.728335 11 6 0 -0.275545 1.677049 0.527153 12 1 0 2.329433 2.263278 -0.189781 13 1 0 4.137013 0.633744 -0.687173 14 1 0 -0.056768 2.726122 0.242005 15 8 0 -1.360267 1.337215 -0.342427 16 16 0 -1.880368 -0.273478 -0.475333 17 8 0 -3.215019 -0.401304 0.100705 18 1 0 -0.626649 1.654952 1.576684 19 1 0 -0.888267 -2.182086 0.668664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397076 0.000000 3 C 2.421508 1.401568 0.000000 4 C 2.798568 2.433863 1.411044 0.000000 5 C 2.424173 2.806204 2.432012 1.398123 0.000000 6 C 1.398909 2.425132 2.800024 2.420885 1.398154 7 H 4.441957 3.229974 2.157943 2.872289 4.192787 8 H 1.089476 2.156726 3.408398 3.888036 3.410184 9 H 2.157960 1.088178 2.163637 3.422190 3.894370 10 C 3.792320 2.520650 1.480987 2.481304 3.770129 11 C 4.300315 3.791688 2.497097 1.503553 2.539651 12 H 3.410388 3.895594 3.421309 2.161294 1.089410 13 H 2.159553 3.410270 3.888715 3.406928 2.158028 14 H 4.867589 4.617968 3.445293 2.195613 2.698022 15 O 4.919915 4.209167 2.903821 2.398109 3.510320 16 S 4.870283 3.811348 2.680762 3.032573 4.295427 17 O 6.180193 5.007505 3.861961 4.249477 5.589915 18 H 4.847015 4.202239 2.876219 2.180091 3.264776 19 H 4.063807 2.675097 2.175075 3.432282 4.598987 6 7 8 9 10 6 C 0.000000 7 H 4.828191 0.000000 8 H 2.159446 5.334999 0.000000 9 H 3.410384 3.452665 2.482754 0.000000 10 C 4.279066 1.107959 4.673261 2.750785 0.000000 11 C 3.814651 2.893229 5.389598 4.659605 2.813043 12 H 2.158942 4.963975 4.307931 4.983757 4.640681 13 H 1.088736 5.900872 2.485717 4.307237 5.367410 14 H 4.086616 3.986173 5.938646 5.570826 3.907324 15 O 4.639149 3.040539 5.968799 4.907687 2.722527 16 S 5.067528 2.462629 5.798364 4.157503 1.844611 17 O 6.424986 2.783491 7.091605 5.193573 2.639439 18 H 4.474580 2.520869 5.918890 4.963164 2.874731 19 H 4.847701 1.750246 4.756051 2.447606 1.103824 11 12 13 14 15 11 C 0.000000 12 H 2.764700 0.000000 13 H 4.694011 2.483974 0.000000 14 H 1.108930 2.468728 4.777993 0.000000 15 O 1.431181 3.807201 5.552820 1.992419 0.000000 16 S 2.717534 4.923321 6.089072 3.582972 1.697792 17 O 3.625178 6.158354 7.466220 4.446943 2.580487 18 H 1.106923 3.496981 5.372187 1.803756 2.078975 19 H 3.910036 5.554438 5.917823 4.996393 3.691960 16 17 18 19 16 S 0.000000 17 O 1.459264 0.000000 18 H 3.082438 3.620270 0.000000 19 H 2.436345 2.984550 3.951684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3229670 0.7101217 0.5833191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3141108006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000119 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767058936103E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000390084 0.000117567 0.000467884 2 6 0.000281994 0.000018017 -0.000228343 3 6 0.000066511 -0.000121880 -0.000563668 4 6 0.000041962 -0.000092993 -0.000299689 5 6 0.000135650 0.000014620 0.000264319 6 6 0.000352070 0.000160463 0.000687350 7 1 0.000023433 -0.000088959 -0.000078264 8 1 0.000036652 0.000022574 0.000072450 9 1 0.000028664 0.000002154 -0.000037075 10 6 0.000043010 -0.000353852 -0.000801541 11 6 -0.000035641 -0.000138167 -0.000410359 12 1 0.000005221 0.000001788 0.000036345 13 1 0.000022009 0.000017745 0.000106993 14 1 -0.000003202 -0.000010741 -0.000032422 15 8 0.000076880 -0.000226408 -0.000706097 16 16 -0.001479047 0.000132740 0.000142718 17 8 0.000007757 0.000559448 0.001535545 18 1 -0.000010725 -0.000012689 -0.000036932 19 1 0.000016717 -0.000001425 -0.000119215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535545 RMS 0.000377668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013476376 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 9.13994 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.921792 -1.093591 -0.255310 2 6 0 1.660343 -1.560763 0.121771 3 6 0 0.628783 -0.648865 0.384737 4 6 0 0.874671 0.736817 0.284107 5 6 0 2.140813 1.195359 -0.092304 6 6 0 3.161801 0.280188 -0.365565 7 1 0 -1.023324 -0.842560 1.757764 8 1 0 3.720789 -1.803188 -0.467460 9 1 0 1.479337 -2.630406 0.206896 10 6 0 -0.744268 -1.094784 0.715369 11 6 0 -0.276261 1.674878 0.520493 12 1 0 2.330862 2.264273 -0.182435 13 1 0 4.144637 0.638019 -0.667742 14 1 0 -0.057387 2.724045 0.235750 15 8 0 -1.358985 1.334465 -0.351324 16 16 0 -1.888751 -0.272699 -0.474825 17 8 0 -3.215986 -0.394536 0.119945 18 1 0 -0.629133 1.652551 1.569423 19 1 0 -0.885354 -2.187488 0.646011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397030 0.000000 3 C 2.421845 1.401721 0.000000 4 C 2.798584 2.433620 1.410923 0.000000 5 C 2.424004 2.805867 2.432071 1.398235 0.000000 6 C 1.398939 2.425072 2.800406 2.421064 1.398080 7 H 4.436150 3.224028 2.156891 2.875497 4.193761 8 H 1.089464 2.156711 3.408695 3.888041 3.410037 9 H 2.157802 1.088185 2.163694 3.421955 3.894040 10 C 3.792389 2.520248 1.481023 2.482280 3.771045 11 C 4.300446 3.791937 2.497463 1.503490 2.539233 12 H 3.410244 3.895258 3.421277 2.161313 1.089413 13 H 2.159612 3.410233 3.889090 3.407119 2.158025 14 H 4.867339 4.617701 3.445221 2.195482 2.697513 15 O 4.922369 4.209809 2.902861 2.397952 3.512125 16 S 4.885015 3.822447 2.686694 3.038355 4.305682 17 O 6.188845 5.013847 3.862259 4.247398 5.591789 18 H 4.845618 4.202711 2.877908 2.179916 3.262355 19 H 4.062432 2.673609 2.174451 3.432234 4.598528 6 7 8 9 10 6 C 0.000000 7 H 4.825388 0.000000 8 H 2.159468 5.327386 0.000000 9 H 3.410272 3.444546 2.482570 0.000000 10 C 4.279760 1.108186 4.673078 2.749745 0.000000 11 C 3.814516 2.902833 5.389750 4.660036 2.815677 12 H 2.158840 4.966624 4.307827 4.983428 4.641739 13 H 1.088724 5.897714 2.485810 4.307136 5.368147 14 H 4.086219 3.996277 5.938430 5.570681 3.909641 15 O 4.642113 3.049648 5.971804 4.907940 2.723409 16 S 5.081899 2.461333 5.814584 4.167438 1.844512 17 O 6.431729 2.773255 7.102689 5.201224 2.637094 18 H 4.471995 2.533069 5.917165 4.964458 2.879325 19 H 4.846874 1.750390 4.754373 2.445560 1.103956 11 12 13 14 15 11 C 0.000000 12 H 2.763799 0.000000 13 H 4.693754 2.483950 0.000000 14 H 1.108934 2.467793 4.777532 0.000000 15 O 1.431165 3.808942 5.556529 1.992422 0.000000 16 S 2.717322 4.932226 6.104785 3.583194 1.696726 17 O 3.617305 6.158590 7.474316 4.440237 2.580696 18 H 1.106920 3.493534 5.368712 1.803794 2.079214 19 H 3.912113 5.554148 5.916947 4.997700 3.690956 16 17 18 19 16 S 0.000000 17 O 1.459502 0.000000 18 H 3.077690 3.603243 0.000000 19 H 2.435056 2.987184 3.957808 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3306695 0.7083495 0.5818215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2669321319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000281 -0.000183 -0.000165 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768984354988E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342489 0.000114724 0.000411795 2 6 0.000252073 0.000019839 -0.000234234 3 6 0.000057470 -0.000108449 -0.000519234 4 6 0.000038418 -0.000082901 -0.000256328 5 6 0.000121404 0.000019098 0.000285093 6 6 0.000315979 0.000152941 0.000652717 7 1 0.000021701 -0.000083863 -0.000075023 8 1 0.000032431 0.000020583 0.000062667 9 1 0.000025859 0.000002867 -0.000038268 10 6 0.000036096 -0.000332356 -0.000747395 11 6 -0.000044866 -0.000129817 -0.000393598 12 1 0.000004542 0.000001638 0.000039328 13 1 0.000018332 0.000016270 0.000101301 14 1 -0.000003855 -0.000010167 -0.000030898 15 8 0.000105543 -0.000241037 -0.000727037 16 16 -0.001382343 0.000101105 0.000153615 17 8 0.000056858 0.000550536 0.001464071 18 1 -0.000013952 -0.000011654 -0.000036965 19 1 0.000015821 0.000000643 -0.000111607 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464071 RMS 0.000358072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014195848 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 9.40903 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.927857 -1.091524 -0.248661 2 6 0 1.664078 -1.560718 0.117775 3 6 0 0.629529 -0.650621 0.376008 4 6 0 0.874817 0.735382 0.280076 5 6 0 2.142987 1.196033 -0.087233 6 6 0 3.167166 0.282761 -0.354457 7 1 0 -1.020191 -0.858378 1.748242 8 1 0 3.729284 -1.799819 -0.455878 9 1 0 1.483674 -2.630764 0.199110 10 6 0 -0.743294 -1.100334 0.702603 11 6 0 -0.277162 1.672735 0.513755 12 1 0 2.332289 2.265346 -0.174178 13 1 0 4.151874 0.642323 -0.648325 14 1 0 -0.058166 2.721983 0.229420 15 8 0 -1.357315 1.331411 -0.360913 16 16 0 -1.896965 -0.272081 -0.474238 17 8 0 -3.216451 -0.387498 0.139342 18 1 0 -0.632363 1.650250 1.561882 19 1 0 -0.882460 -2.192756 0.623584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396981 0.000000 3 C 2.422173 1.401875 0.000000 4 C 2.798592 2.433382 1.410806 0.000000 5 C 2.423839 2.805540 2.432135 1.398345 0.000000 6 C 1.398971 2.425013 2.800783 2.421231 1.398005 7 H 4.430470 3.218230 2.155867 2.878652 4.194671 8 H 1.089452 2.156692 3.408984 3.888040 3.409892 9 H 2.157643 1.088191 2.163752 3.421725 3.893721 10 C 3.792404 2.519805 1.481063 2.483277 3.771970 11 C 4.300530 3.792154 2.497809 1.503428 2.538810 12 H 3.410106 3.894933 3.421251 2.161333 1.089415 13 H 2.159670 3.410195 3.889458 3.407300 2.158019 14 H 4.867004 4.617371 3.445123 2.195361 2.697011 15 O 4.924014 4.209794 2.901560 2.397609 3.513594 16 S 4.899110 3.833027 2.692468 3.044133 4.315825 17 O 6.196671 5.019610 3.862228 4.244896 5.593075 18 H 4.844642 4.203499 2.879701 2.179817 3.260132 19 H 4.061040 2.672110 2.173841 3.432202 4.598095 6 7 8 9 10 6 C 0.000000 7 H 4.822603 0.000000 8 H 2.159491 5.319959 0.000000 9 H 3.410162 3.436642 2.482386 0.000000 10 C 4.280423 1.108412 4.672826 2.748656 0.000000 11 C 3.814344 2.912487 5.389845 4.660435 2.818307 12 H 2.158741 4.969152 4.307727 4.983110 4.642818 13 H 1.088713 5.894565 2.485896 4.307034 5.368848 14 H 4.085766 4.006407 5.938106 5.570466 3.911958 15 O 4.644420 3.058981 5.973869 4.907513 2.724238 16 S 5.095843 2.460060 5.830009 4.176782 1.844429 17 O 6.437674 2.762942 7.112818 5.208359 2.634750 18 H 4.469765 2.545262 5.915936 4.966070 2.883814 19 H 4.846052 1.750540 4.752665 2.443486 1.104082 11 12 13 14 15 11 C 0.000000 12 H 2.762911 0.000000 13 H 4.693458 2.483930 0.000000 14 H 1.108931 2.466918 4.777014 0.000000 15 O 1.431180 3.810549 5.559552 1.992479 0.000000 16 S 2.717021 4.941170 6.120041 3.583398 1.695657 17 O 3.608901 6.158279 7.481522 4.433030 2.580948 18 H 1.106907 3.490187 5.365618 1.803821 2.079508 19 H 3.914137 5.553891 5.916076 4.998949 3.689779 16 17 18 19 16 S 0.000000 17 O 1.459741 0.000000 18 H 3.072517 3.585185 0.000000 19 H 2.433809 2.990144 3.963792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3380516 0.7066980 0.5804439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2262214743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000256 -0.000177 -0.000174 Rot= 1.000000 -0.000195 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770808705275E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301479 0.000111861 0.000363178 2 6 0.000226420 0.000021197 -0.000237332 3 6 0.000049498 -0.000097016 -0.000479297 4 6 0.000034280 -0.000074505 -0.000219958 5 6 0.000107366 0.000022152 0.000299232 6 6 0.000283451 0.000145379 0.000619780 7 1 0.000020227 -0.000079136 -0.000071921 8 1 0.000028808 0.000018899 0.000054289 9 1 0.000023511 0.000003560 -0.000038961 10 6 0.000030101 -0.000313099 -0.000697133 11 6 -0.000052502 -0.000122230 -0.000377965 12 1 0.000003717 0.000001320 0.000041402 13 1 0.000015015 0.000014867 0.000095969 14 1 -0.000004414 -0.000009698 -0.000029659 15 8 0.000125326 -0.000252193 -0.000734854 16 16 -0.001290788 0.000073533 0.000163661 17 8 0.000099817 0.000543297 0.001391041 18 1 -0.000016289 -0.000010606 -0.000036956 19 1 0.000014979 0.000002419 -0.000104517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391041 RMS 0.000339603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014944209 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 9.67813 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933539 -1.089425 -0.242472 2 6 0 1.667581 -1.560625 0.113522 3 6 0 0.630204 -0.652313 0.367494 4 6 0 0.874906 0.734007 0.276429 5 6 0 2.145057 1.196763 -0.081686 6 6 0 3.172240 0.285369 -0.343332 7 1 0 -1.017169 -0.874143 1.738776 8 1 0 3.737214 -1.796436 -0.445263 9 1 0 1.487742 -2.631073 0.190805 10 6 0 -0.742366 -1.105852 0.690032 11 6 0 -0.278233 1.670620 0.506938 12 1 0 2.333675 2.266477 -0.165124 13 1 0 4.158740 0.646649 -0.628927 14 1 0 -0.059093 2.719930 0.222978 15 8 0 -1.355337 1.328077 -0.371071 16 16 0 -1.905003 -0.271613 -0.473570 17 8 0 -3.216427 -0.380173 0.158827 18 1 0 -0.636228 1.648073 1.554092 19 1 0 -0.879583 -2.197901 0.601374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396929 0.000000 3 C 2.422494 1.402028 0.000000 4 C 2.798594 2.433148 1.410693 0.000000 5 C 2.423677 2.805223 2.432206 1.398455 0.000000 6 C 1.399003 2.424955 2.801155 2.421389 1.397928 7 H 4.424905 3.212568 2.154869 2.881762 4.195523 8 H 1.089442 2.156671 3.409267 3.888031 3.409749 9 H 2.157484 1.088198 2.163812 3.421500 3.893410 10 C 3.792375 2.519330 1.481106 2.484294 3.772903 11 C 4.300574 3.792349 2.498143 1.503365 2.538376 12 H 3.409970 3.894616 3.421233 2.161352 1.089416 13 H 2.159726 3.410156 3.889823 3.407473 2.158012 14 H 4.866588 4.616984 3.445003 2.195246 2.696505 15 O 4.924967 4.209211 2.899965 2.397114 3.514789 16 S 4.912606 3.843121 2.698072 3.049862 4.325816 17 O 6.203721 5.024843 3.861887 4.241960 5.593754 18 H 4.844045 4.204583 2.881603 2.179785 3.258067 19 H 4.059642 2.670611 2.173246 3.432186 4.597691 6 7 8 9 10 6 C 0.000000 7 H 4.819833 0.000000 8 H 2.159513 5.312703 0.000000 9 H 3.410054 3.428935 2.482202 0.000000 10 C 4.281060 1.108635 4.672519 2.747528 0.000000 11 C 3.814137 2.922203 5.389896 4.660812 2.820946 12 H 2.158643 4.971568 4.307628 4.982799 4.643913 13 H 1.088701 5.891423 2.485977 4.306931 5.369520 14 H 4.085255 4.016580 5.937681 5.570186 3.914283 15 O 4.646177 3.068482 5.975128 4.906493 2.725010 16 S 5.109362 2.458814 5.844698 4.185590 1.844355 17 O 6.442839 2.752631 7.122067 5.215053 2.632445 18 H 4.467841 2.557498 5.915155 4.967986 2.888246 19 H 4.845242 1.750699 4.750941 2.441400 1.104201 11 12 13 14 15 11 C 0.000000 12 H 2.762024 0.000000 13 H 4.693126 2.483912 0.000000 14 H 1.108922 2.466087 4.776437 0.000000 15 O 1.431219 3.812062 5.562003 1.992585 0.000000 16 S 2.716624 4.950094 6.134844 3.583559 1.694594 17 O 3.599988 6.157380 7.487857 4.425326 2.581194 18 H 1.106888 3.486897 5.362848 1.803837 2.079847 19 H 3.916120 5.553667 5.915218 5.000145 3.688429 16 17 18 19 16 S 0.000000 17 O 1.459981 0.000000 18 H 3.066985 3.566226 0.000000 19 H 2.432607 2.993463 3.969686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3451201 0.7051597 0.5791792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1914987149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000233 -0.000172 -0.000182 Rot= 1.000000 -0.000202 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772538155459E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266111 0.000108827 0.000321427 2 6 0.000204377 0.000022188 -0.000237602 3 6 0.000042522 -0.000087289 -0.000443334 4 6 0.000029893 -0.000067441 -0.000189791 5 6 0.000093746 0.000023889 0.000307387 6 6 0.000254104 0.000137634 0.000588191 7 1 0.000018965 -0.000074763 -0.000069047 8 1 0.000025667 0.000017468 0.000047188 9 1 0.000021542 0.000004219 -0.000039153 10 6 0.000024856 -0.000295646 -0.000650739 11 6 -0.000058434 -0.000115158 -0.000363124 12 1 0.000002808 0.000000876 0.000042641 13 1 0.000012006 0.000013513 0.000090925 14 1 -0.000004855 -0.000009297 -0.000028640 15 8 0.000137472 -0.000259665 -0.000731256 16 16 -0.001204472 0.000050586 0.000172574 17 8 0.000137351 0.000535582 0.001317130 18 1 -0.000017840 -0.000009549 -0.000036826 19 1 0.000014180 0.000004027 -0.000097951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001317130 RMS 0.000321974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015748615 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 9.94725 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.938879 -1.087300 -0.236685 2 6 0 1.670881 -1.560489 0.109049 3 6 0 0.630813 -0.653953 0.359171 4 6 0 0.874927 0.732679 0.273108 5 6 0 2.147010 1.197535 -0.075733 6 6 0 3.177041 0.288003 -0.332193 7 1 0 -1.014239 -0.889880 1.729356 8 1 0 3.744651 -1.793039 -0.435494 9 1 0 1.491587 -2.631335 0.182056 10 6 0 -0.741481 -1.111350 0.677636 11 6 0 -0.279455 1.668533 0.500038 12 1 0 2.334987 2.267651 -0.155388 13 1 0 4.165253 0.650986 -0.609547 14 1 0 -0.060155 2.717880 0.216388 15 8 0 -1.353125 1.324490 -0.381680 16 16 0 -1.912862 -0.271280 -0.472821 17 8 0 -3.215923 -0.372564 0.178347 18 1 0 -0.640620 1.646040 1.546078 19 1 0 -0.876721 -2.202935 0.579349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396875 0.000000 3 C 2.422809 1.402181 0.000000 4 C 2.798591 2.432916 1.410584 0.000000 5 C 2.423516 2.804914 2.432283 1.398562 0.000000 6 C 1.399035 2.424899 2.801525 2.421539 1.397850 7 H 4.419439 3.207021 2.153895 2.884840 4.196325 8 H 1.089432 2.156648 3.409545 3.888018 3.409606 9 H 2.157324 1.088204 2.163872 3.421279 3.893107 10 C 3.792310 2.518830 1.481155 2.485329 3.773843 11 C 4.300588 3.792528 2.498474 1.503303 2.537929 12 H 3.409837 3.894307 3.421221 2.161371 1.089417 13 H 2.159781 3.410117 3.890186 3.407638 2.158003 14 H 4.866094 4.616541 3.444863 2.195135 2.695990 15 O 4.925348 4.208150 2.898121 2.396498 3.515773 16 S 4.925550 3.852771 2.703503 3.055505 4.335626 17 O 6.210047 5.029594 3.861250 4.238584 5.593819 18 H 4.843780 4.205939 2.883619 2.179809 3.256119 19 H 4.058246 2.669118 2.172667 3.432184 4.597312 6 7 8 9 10 6 C 0.000000 7 H 4.817076 0.000000 8 H 2.159534 5.305592 0.000000 9 H 3.409947 3.421399 2.482017 0.000000 10 C 4.281677 1.108855 4.672166 2.746370 0.000000 11 C 3.813901 2.931997 5.389910 4.661177 2.823607 12 H 2.158547 4.973890 4.307530 4.982496 4.645023 13 H 1.088690 5.888283 2.486053 4.306827 5.370168 14 H 4.084689 4.026820 5.937162 5.569846 3.916626 15 O 4.647489 3.078108 5.975717 4.904970 2.725725 16 S 5.122468 2.457595 5.858719 4.193924 1.844289 17 O 6.447246 2.742381 7.130507 5.221370 2.630201 18 H 4.466173 2.569839 5.914769 4.970192 2.892675 19 H 4.844447 1.750869 4.749210 2.439313 1.104314 11 12 13 14 15 11 C 0.000000 12 H 2.761130 0.000000 13 H 4.692762 2.483896 0.000000 14 H 1.108909 2.465285 4.775803 0.000000 15 O 1.431279 3.813519 5.563993 1.992735 0.000000 16 S 2.716127 4.958947 6.149207 3.583658 1.693545 17 O 3.590599 6.155869 7.493343 4.417144 2.581403 18 H 1.106862 3.483622 5.360342 1.803844 2.080218 19 H 3.918071 5.553472 5.914376 5.001294 3.686905 16 17 18 19 16 S 0.000000 17 O 1.460222 0.000000 18 H 3.061155 3.546496 0.000000 19 H 2.431449 2.997153 3.975540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3518822 0.7037266 0.5780195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1622292230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774177095715E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235486 0.000105465 0.000285862 2 6 0.000185436 0.000022875 -0.000235183 3 6 0.000036429 -0.000078946 -0.000410821 4 6 0.000025503 -0.000061470 -0.000165049 5 6 0.000080738 0.000024444 0.000310184 6 6 0.000227563 0.000129713 0.000557666 7 1 0.000017883 -0.000070714 -0.000066453 8 1 0.000022913 0.000016236 0.000041226 9 1 0.000019882 0.000004828 -0.000038872 10 6 0.000020222 -0.000279609 -0.000607964 11 6 -0.000062656 -0.000108415 -0.000348782 12 1 0.000001861 0.000000342 0.000043126 13 1 0.000009262 0.000012193 0.000086109 14 1 -0.000005168 -0.000008932 -0.000027782 15 8 0.000143115 -0.000263424 -0.000717893 16 16 -0.001123147 0.000032266 0.000180261 17 8 0.000169968 0.000526071 0.001242753 18 1 -0.000018707 -0.000008488 -0.000036510 19 1 0.000013415 0.000005563 -0.000091876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242753 RMS 0.000304938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016634539 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 10.21636 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.943921 -1.085154 -0.231238 2 6 0 1.674008 -1.560317 0.104394 3 6 0 0.631359 -0.655552 0.351010 4 6 0 0.874874 0.731386 0.270052 5 6 0 2.148835 1.198334 -0.069441 6 6 0 3.181585 0.290651 -0.321042 7 1 0 -1.011383 -0.905620 1.719962 8 1 0 3.751663 -1.789632 -0.426440 9 1 0 1.495250 -2.631554 0.172935 10 6 0 -0.740635 -1.116841 0.665388 11 6 0 -0.280811 1.666477 0.493051 12 1 0 2.336200 2.268850 -0.145079 13 1 0 4.171434 0.655323 -0.590179 14 1 0 -0.061333 2.715827 0.209618 15 8 0 -1.350749 1.320681 -0.392634 16 16 0 -1.920547 -0.271061 -0.471993 17 8 0 -3.214952 -0.364687 0.197861 18 1 0 -0.645432 1.644173 1.537864 19 1 0 -0.873873 -2.207869 0.557459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396821 0.000000 3 C 2.423121 1.402332 0.000000 4 C 2.798582 2.432686 1.410479 0.000000 5 C 2.423356 2.804609 2.432366 1.398668 0.000000 6 C 1.399067 2.424844 2.801894 2.421684 1.397771 7 H 4.414051 3.201564 2.152943 2.887905 4.197090 8 H 1.089422 2.156623 3.409819 3.888000 3.409464 9 H 2.157164 1.088210 2.163932 3.421062 3.892809 10 C 3.792215 2.518310 1.481211 2.486383 3.774790 11 C 4.300577 3.792699 2.498809 1.503240 2.537466 12 H 3.409705 3.894003 3.421216 2.161389 1.089418 13 H 2.159835 3.410078 3.890548 3.407798 2.157993 14 H 4.865528 4.616047 3.444708 2.195027 2.695460 15 O 4.925269 4.206701 2.896075 2.395792 3.516605 16 S 4.937992 3.862024 2.708762 3.061031 4.345232 17 O 6.215699 5.033904 3.860332 4.234769 5.593272 18 H 4.843801 4.207540 2.885750 2.179876 3.254249 19 H 4.056857 2.667637 2.172103 3.432192 4.596954 6 7 8 9 10 6 C 0.000000 7 H 4.814327 0.000000 8 H 2.159554 5.298597 0.000000 9 H 3.409842 3.413993 2.481831 0.000000 10 C 4.282276 1.109074 4.671774 2.745186 0.000000 11 C 3.813638 2.941892 5.389898 4.661538 2.826304 12 H 2.158451 4.976138 4.307432 4.982197 4.646146 13 H 1.088679 5.885141 2.486126 4.306723 5.370794 14 H 4.084067 4.037154 5.936554 5.569451 3.918995 15 O 4.648455 3.087822 5.975767 4.903033 2.726382 16 S 5.135179 2.456403 5.872146 4.201849 1.844227 17 O 6.450923 2.732236 7.138203 5.227362 2.628034 18 H 4.464708 2.582348 5.914723 4.972665 2.897149 19 H 4.843667 1.751050 4.747480 2.437235 1.104420 11 12 13 14 15 11 C 0.000000 12 H 2.760219 0.000000 13 H 4.692367 2.483881 0.000000 14 H 1.108892 2.464501 4.775110 0.000000 15 O 1.431356 3.814957 5.565629 1.992921 0.000000 16 S 2.715529 4.967688 6.163148 3.583681 1.692516 17 O 3.580774 6.153732 7.498008 4.408516 2.581550 18 H 1.106834 3.480323 5.358040 1.803844 2.080611 19 H 3.920003 5.553300 5.913550 5.002399 3.685207 16 17 18 19 16 S 0.000000 17 O 1.460463 0.000000 18 H 3.055088 3.526125 0.000000 19 H 2.430334 3.001213 3.981408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3583453 0.7023904 0.5769562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1378548012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775728472008E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.87D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208840 0.000101720 0.000255742 2 6 0.000169083 0.000023312 -0.000230297 3 6 0.000031134 -0.000071744 -0.000381252 4 6 0.000021321 -0.000056345 -0.000144973 5 6 0.000068421 0.000023986 0.000308262 6 6 0.000203508 0.000121605 0.000527954 7 1 0.000016952 -0.000066943 -0.000064165 8 1 0.000020473 0.000015152 0.000036259 9 1 0.000018476 0.000005377 -0.000038158 10 6 0.000016083 -0.000264663 -0.000568437 11 6 -0.000065227 -0.000101868 -0.000334674 12 1 0.000000911 -0.000000247 0.000042943 13 1 0.000006741 0.000010899 0.000081473 14 1 -0.000005349 -0.000008584 -0.000027031 15 8 0.000143301 -0.000263605 -0.000696340 16 16 -0.001046429 0.000018269 0.000186729 17 8 0.000198072 0.000514007 0.001168166 18 1 -0.000018991 -0.000007430 -0.000035967 19 1 0.000012679 0.000007103 -0.000086236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168166 RMS 0.000288299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017628799 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 10.48549 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.948703 -1.082992 -0.226069 2 6 0 1.676989 -1.560113 0.099590 3 6 0 0.631847 -0.657119 0.342984 4 6 0 0.874743 0.730117 0.267204 5 6 0 2.150527 1.199147 -0.062872 6 6 0 3.185891 0.293304 -0.309879 7 1 0 -1.008582 -0.921400 1.710571 8 1 0 3.758314 -1.786216 -0.417976 9 1 0 1.498772 -2.631732 0.163514 10 6 0 -0.739823 -1.122336 0.653253 11 6 0 -0.282281 1.664453 0.485970 12 1 0 2.337294 2.270057 -0.134301 13 1 0 4.177305 0.659650 -0.570813 14 1 0 -0.062608 2.713770 0.202638 15 8 0 -1.348272 1.316682 -0.403836 16 16 0 -1.928068 -0.270935 -0.471086 17 8 0 -3.213524 -0.356563 0.217342 18 1 0 -0.650565 1.642487 1.529472 19 1 0 -0.871039 -2.212711 0.535643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.423430 1.402483 0.000000 4 C 2.798570 2.432457 1.410378 0.000000 5 C 2.423195 2.804309 2.432454 1.398772 0.000000 6 C 1.399097 2.424790 2.802263 2.421825 1.397692 7 H 4.408718 3.196170 2.152010 2.890975 4.197832 8 H 1.089413 2.156597 3.410090 3.887979 3.409320 9 H 2.157005 1.088216 2.163992 3.420847 3.892514 10 C 3.792094 2.517771 1.481274 2.487457 3.775744 11 C 4.300547 3.792868 2.499154 1.503178 2.536985 12 H 3.409572 3.893702 3.421215 2.161406 1.089419 13 H 2.159887 3.410040 3.890910 3.407954 2.157982 14 H 4.864893 4.615505 3.444540 2.194920 2.694912 15 O 4.924838 4.204948 2.893873 2.395026 3.517338 16 S 4.949987 3.870928 2.713856 3.066420 4.354621 17 O 6.220720 5.037809 3.859145 4.230519 5.592120 18 H 4.844058 4.209361 2.887997 2.179978 3.252419 19 H 4.055477 2.666171 2.171554 3.432208 4.596613 6 7 8 9 10 6 C 0.000000 7 H 4.811583 0.000000 8 H 2.159573 5.291683 0.000000 9 H 3.409737 3.406676 2.481644 0.000000 10 C 4.282860 1.109291 4.671349 2.743980 0.000000 11 C 3.813350 2.951915 5.389864 4.661901 2.829049 12 H 2.158356 4.978338 4.307333 4.981902 4.647281 13 H 1.088668 5.881995 2.486196 4.306619 5.371402 14 H 4.083391 4.047615 5.935863 5.569006 3.921400 15 O 4.649169 3.097598 5.975399 4.900766 2.726986 16 S 5.147517 2.455237 5.885052 4.209431 1.844166 17 O 6.453899 2.722231 7.145213 5.233071 2.625952 18 H 4.463396 2.595090 5.914962 4.975383 2.901719 19 H 4.842901 1.751244 4.745755 2.435171 1.104521 11 12 13 14 15 11 C 0.000000 12 H 2.759287 0.000000 13 H 4.691942 2.483867 0.000000 14 H 1.108873 2.463725 4.774359 0.000000 15 O 1.431446 3.816408 5.567008 1.993137 0.000000 16 S 2.714830 4.976282 6.176691 3.583617 1.691512 17 O 3.570554 6.150965 7.501882 4.399480 2.581622 18 H 1.106804 3.476966 5.355885 1.803837 2.081015 19 H 3.921925 5.553146 5.912738 5.003465 3.683338 16 17 18 19 16 S 0.000000 17 O 1.460706 0.000000 18 H 3.048841 3.505231 0.000000 19 H 2.429260 3.005635 3.987337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3645163 0.7011432 0.5759806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1178201328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000179 -0.000161 -0.000205 Rot= 1.000000 -0.000217 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777194128316E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185482 0.000097545 0.000230326 2 6 0.000154900 0.000023534 -0.000223210 3 6 0.000026535 -0.000065452 -0.000354149 4 6 0.000017498 -0.000051876 -0.000128834 5 6 0.000056869 0.000022684 0.000302249 6 6 0.000181636 0.000113357 0.000498827 7 1 0.000016151 -0.000063402 -0.000062188 8 1 0.000018285 0.000014174 0.000032150 9 1 0.000017271 0.000005857 -0.000037060 10 6 0.000012344 -0.000250519 -0.000531714 11 6 -0.000066263 -0.000095432 -0.000320558 12 1 -0.000000016 -0.000000861 0.000042176 13 1 0.000004409 0.000009624 0.000076975 14 1 -0.000005406 -0.000008239 -0.000026332 15 8 0.000139032 -0.000260436 -0.000668094 16 16 -0.000973878 0.000008126 0.000192035 17 8 0.000221976 0.000499004 0.001093539 18 1 -0.000018791 -0.000006389 -0.000035176 19 1 0.000011967 0.000008700 -0.000080961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093539 RMS 0.000271914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018761350 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 10.75462 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953261 -1.080821 -0.221117 2 6 0 1.679848 -1.559882 0.094673 3 6 0 0.632282 -0.658662 0.335064 4 6 0 0.874531 0.728864 0.264511 5 6 0 2.152083 1.199961 -0.056082 6 6 0 3.189976 0.295952 -0.298698 7 1 0 -1.005823 -0.937262 1.701152 8 1 0 3.764659 -1.782795 -0.409975 9 1 0 1.502186 -2.631871 0.153858 10 6 0 -0.739042 -1.127846 0.641194 11 6 0 -0.283845 1.662464 0.478790 12 1 0 2.338253 2.271259 -0.123150 13 1 0 4.182887 0.663956 -0.551435 14 1 0 -0.063961 2.711705 0.195424 15 8 0 -1.345752 1.312525 -0.415200 16 16 0 -1.935434 -0.270882 -0.470102 17 8 0 -3.211651 -0.348218 0.236769 18 1 0 -0.655928 1.640997 1.520923 19 1 0 -0.868216 -2.217466 0.513832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396711 0.000000 3 C 2.423737 1.402633 0.000000 4 C 2.798556 2.432229 1.410281 0.000000 5 C 2.423034 2.804009 2.432544 1.398875 0.000000 6 C 1.399127 2.424736 2.802631 2.421963 1.397612 7 H 4.403416 3.190809 2.151094 2.894071 4.198567 8 H 1.089404 2.156571 3.410359 3.887956 3.409175 9 H 2.156845 1.088222 2.164052 3.420634 3.892220 10 C 3.791951 2.517215 1.481343 2.488549 3.776703 11 C 4.300504 3.793040 2.499514 1.503116 2.536482 12 H 3.409439 3.893403 3.421219 2.161422 1.089420 13 H 2.159939 3.410002 3.891271 3.408108 2.157971 14 H 4.864194 4.614919 3.444362 2.194811 2.694341 15 O 4.924153 4.202969 2.891556 2.394227 3.518023 16 S 4.961586 3.879531 2.718792 3.071653 4.363782 17 O 6.225151 5.041338 3.857701 4.225844 5.590372 18 H 4.844507 4.211374 2.890360 2.180106 3.250598 19 H 4.054109 2.664722 2.171018 3.432228 4.596283 6 7 8 9 10 6 C 0.000000 7 H 4.808841 0.000000 8 H 2.159590 5.284817 0.000000 9 H 3.409632 3.399401 2.481456 0.000000 10 C 4.283431 1.109507 4.670893 2.742752 0.000000 11 C 3.813041 2.962093 5.389814 4.662274 2.831855 12 H 2.158260 4.980515 4.307233 4.981608 4.648428 13 H 1.088657 5.878840 2.486265 4.306515 5.371992 14 H 4.082662 4.058236 5.935096 5.568514 3.923849 15 O 4.649713 3.107417 5.974725 4.898248 2.727540 16 S 5.159507 2.454095 5.897505 4.216732 1.844104 17 O 6.456200 2.712392 7.151587 5.238531 2.623962 18 H 4.462191 2.608127 5.915430 4.978325 2.906427 19 H 4.842148 1.751452 4.744037 2.433129 1.104617 11 12 13 14 15 11 C 0.000000 12 H 2.758326 0.000000 13 H 4.691490 2.483852 0.000000 14 H 1.108852 2.462949 4.773551 0.000000 15 O 1.431545 3.817900 5.568218 1.993378 0.000000 16 S 2.714032 4.984703 6.189862 3.583457 1.690538 17 O 3.559981 6.147572 7.504995 4.390079 2.581610 18 H 1.106773 3.473518 5.353822 1.803826 2.081423 19 H 3.923846 5.553003 5.911939 5.004491 3.681301 16 17 18 19 16 S 0.000000 17 O 1.460951 0.000000 18 H 3.042465 3.483927 0.000000 19 H 2.428223 3.010406 3.993373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3704010 0.6999772 0.5750846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1015907605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000167 -0.000158 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778575124834E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=7.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164833 0.000092944 0.000208869 2 6 0.000142490 0.000023578 -0.000214200 3 6 0.000022551 -0.000059890 -0.000329063 4 6 0.000014149 -0.000047891 -0.000115931 5 6 0.000046113 0.000020715 0.000292744 6 6 0.000161682 0.000105004 0.000470105 7 1 0.000015459 -0.000060040 -0.000060514 8 1 0.000016299 0.000013266 0.000028760 9 1 0.000016226 0.000006267 -0.000035630 10 6 0.000008915 -0.000236937 -0.000497341 11 6 -0.000065926 -0.000089053 -0.000306236 12 1 -0.000000902 -0.000001476 0.000040904 13 1 0.000002236 0.000008368 0.000072573 14 1 -0.000005349 -0.000007888 -0.000025637 15 8 0.000131254 -0.000254222 -0.000634538 16 16 -0.000905057 0.000001295 0.000196245 17 8 0.000241947 0.000480942 0.001019005 18 1 -0.000018199 -0.000005377 -0.000034135 19 1 0.000011276 0.000010394 -0.000075980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019005 RMS 0.000255691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020066128 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 11.02375 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957627 -1.078646 -0.216325 2 6 0 1.682609 -1.559629 0.089673 3 6 0 0.632668 -0.660189 0.327222 4 6 0 0.874235 0.727618 0.261922 5 6 0 2.153500 1.200767 -0.049124 6 6 0 3.193857 0.298586 -0.287495 7 1 0 -1.003092 -0.953246 1.691673 8 1 0 3.770751 -1.779373 -0.402322 9 1 0 1.505523 -2.631975 0.144030 10 6 0 -0.738289 -1.133380 0.629171 11 6 0 -0.285488 1.660512 0.471508 12 1 0 2.339066 2.272441 -0.111712 13 1 0 4.188197 0.668231 -0.532033 14 1 0 -0.065371 2.709632 0.187957 15 8 0 -1.343239 1.308242 -0.426654 16 16 0 -1.942657 -0.270882 -0.469041 17 8 0 -3.209342 -0.339682 0.256129 18 1 0 -0.661440 1.639712 1.512233 19 1 0 -0.865403 -2.222139 0.491958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396656 0.000000 3 C 2.424043 1.402783 0.000000 4 C 2.798541 2.432003 1.410186 0.000000 5 C 2.422870 2.803710 2.432637 1.398978 0.000000 6 C 1.399156 2.424683 2.803001 2.422101 1.397531 7 H 4.398122 3.185451 2.150191 2.897214 4.199312 8 H 1.089396 2.156544 3.410626 3.887933 3.409030 9 H 2.156685 1.088228 2.164111 3.420422 3.891927 10 C 3.791787 2.516643 1.481420 2.489662 3.777667 11 C 4.300452 3.793219 2.499896 1.503055 2.535958 12 H 3.409303 3.893103 3.421224 2.161438 1.089421 13 H 2.159990 3.409964 3.891633 3.408260 2.157960 14 H 4.863436 4.614291 3.444175 2.194700 2.693746 15 O 4.923303 4.200837 2.889162 2.393418 3.518701 16 S 4.972839 3.887877 2.723581 3.076718 4.372709 17 O 6.229027 5.044518 3.856010 4.220754 5.588043 18 H 4.845104 4.213553 2.892838 2.180250 3.248753 19 H 4.052752 2.663291 2.170494 3.432248 4.595958 6 7 8 9 10 6 C 0.000000 7 H 4.806097 0.000000 8 H 2.159607 5.277961 0.000000 9 H 3.409526 3.392120 2.481267 0.000000 10 C 4.283990 1.109721 4.670409 2.741503 0.000000 11 C 3.812711 2.972455 5.389755 4.662660 2.834735 12 H 2.158164 4.982698 4.307130 4.981315 4.649585 13 H 1.088646 5.875674 2.486333 4.306410 5.372566 14 H 4.081882 4.069049 5.934258 5.567979 3.926351 15 O 4.650162 3.117265 5.973847 4.895552 2.728049 16 S 5.171173 2.452975 5.909571 4.223809 1.844038 17 O 6.457853 2.702736 7.157371 5.243769 2.622064 18 H 4.461049 2.621518 5.916078 4.981468 2.911314 19 H 4.841404 1.751675 4.742331 2.431113 1.104708 11 12 13 14 15 11 C 0.000000 12 H 2.757333 0.000000 13 H 4.691010 2.483837 0.000000 14 H 1.108830 2.462165 4.772688 0.000000 15 O 1.431652 3.819455 5.569336 1.993636 0.000000 16 S 2.713139 4.992928 6.202683 3.583198 1.689595 17 O 3.549097 6.143560 7.507375 4.380355 2.581509 18 H 1.106744 3.469954 5.351802 1.803811 2.081828 19 H 3.925774 5.552864 5.911149 5.005480 3.679099 16 17 18 19 16 S 0.000000 17 O 1.461196 0.000000 18 H 3.036006 3.462312 0.000000 19 H 2.427220 3.015511 3.999557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3760038 0.6988856 0.5742605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0886672031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000156 -0.000157 -0.000220 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779872012884E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146366 0.000087918 0.000190695 2 6 0.000131548 0.000023464 -0.000203560 3 6 0.000019093 -0.000054879 -0.000305583 4 6 0.000011319 -0.000044262 -0.000105614 5 6 0.000036197 0.000018241 0.000280320 6 6 0.000143411 0.000096619 0.000441611 7 1 0.000014856 -0.000056809 -0.000059129 8 1 0.000014474 0.000012402 0.000025957 9 1 0.000015304 0.000006604 -0.000033919 10 6 0.000005748 -0.000223719 -0.000464861 11 6 -0.000064383 -0.000082706 -0.000291549 12 1 -0.000001730 -0.000002072 0.000039222 13 1 0.000000201 0.000007130 0.000068237 14 1 -0.000005192 -0.000007530 -0.000024908 15 8 0.000120838 -0.000245316 -0.000596937 16 16 -0.000839527 -0.000002784 0.000199387 17 8 0.000258174 0.000459890 0.000944709 18 1 -0.000017299 -0.000004406 -0.000032858 19 1 0.000010602 0.000012216 -0.000071219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944709 RMS 0.000239573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021579390 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 11.29289 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.961828 -1.076473 -0.211638 2 6 0 1.685290 -1.559358 0.084619 3 6 0 0.633009 -0.661703 0.319434 4 6 0 0.873856 0.726373 0.259394 5 6 0 2.154778 1.201555 -0.042044 6 6 0 3.197546 0.301197 -0.276265 7 1 0 -1.000377 -0.969392 1.682103 8 1 0 3.776630 -1.775954 -0.394909 9 1 0 1.508808 -2.632046 0.134085 10 6 0 -0.737560 -1.138947 0.617146 11 6 0 -0.287191 1.658601 0.464119 12 1 0 2.339725 2.273594 -0.100066 13 1 0 4.193254 0.672467 -0.512595 14 1 0 -0.066821 2.707550 0.180220 15 8 0 -1.340775 1.303864 -0.438137 16 16 0 -1.949748 -0.270915 -0.467903 17 8 0 -3.206603 -0.330987 0.275415 18 1 0 -0.667029 1.638643 1.503421 19 1 0 -0.862600 -2.226731 0.469951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396601 0.000000 3 C 2.424349 1.402932 0.000000 4 C 2.798526 2.431776 1.410094 0.000000 5 C 2.422705 2.803408 2.432730 1.399079 0.000000 6 C 1.399183 2.424628 2.803370 2.422239 1.397451 7 H 4.392811 3.180067 2.149300 2.900425 4.200082 8 H 1.089388 2.156517 3.410894 3.887911 3.408882 9 H 2.156525 1.088234 2.164170 3.420211 3.891631 10 C 3.791603 2.516055 1.481504 2.490797 3.778637 11 C 4.300395 3.793410 2.500302 1.502994 2.535410 12 H 3.409165 3.892803 3.421232 2.161452 1.089422 13 H 2.160041 3.409925 3.891995 3.408413 2.157948 14 H 4.862622 4.613625 3.443981 2.194585 2.693125 15 O 4.922366 4.198617 2.886726 2.392621 3.519409 16 S 4.983791 3.896007 2.728232 3.081605 4.381399 17 O 6.232376 5.047367 3.854080 4.215260 5.585147 18 H 4.845811 4.215877 2.895430 2.180405 3.246860 19 H 4.051408 2.661881 2.169980 3.432264 4.595633 6 7 8 9 10 6 C 0.000000 7 H 4.803349 0.000000 8 H 2.159623 5.271083 0.000000 9 H 3.409419 3.384787 2.481078 0.000000 10 C 4.284537 1.109934 4.669898 2.740230 0.000000 11 C 3.812362 2.983029 5.389688 4.663066 2.837697 12 H 2.158067 4.984914 4.307026 4.981019 4.650754 13 H 1.088636 5.872496 2.486401 4.306304 5.373124 14 H 4.081054 4.080083 5.933355 5.567407 3.928911 15 O 4.650580 3.127135 5.972854 4.892744 2.728519 16 S 5.182536 2.451877 5.921307 4.230713 1.843966 17 O 6.458880 2.693281 7.162598 5.248804 2.620258 18 H 4.459931 2.635317 5.916861 4.984790 2.916414 19 H 4.840666 1.751912 4.740637 2.429127 1.104796 11 12 13 14 15 11 C 0.000000 12 H 2.756303 0.000000 13 H 4.690503 2.483820 0.000000 14 H 1.108809 2.461369 4.771771 0.000000 15 O 1.431762 3.821092 5.570429 1.993906 0.000000 16 S 2.712157 5.000941 6.215179 3.582839 1.688687 17 O 3.537942 6.138940 7.509046 4.370355 2.581319 18 H 1.106718 3.466252 5.349782 1.803794 2.082224 19 H 3.927713 5.552722 5.910364 5.006430 3.676734 16 17 18 19 16 S 0.000000 17 O 1.461443 0.000000 18 H 3.029505 3.440477 0.000000 19 H 2.426247 3.020933 4.005924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3813269 0.6978621 0.5735013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0785920616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781085058255E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.54D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=7.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.54D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129683 0.000082518 0.000175138 2 6 0.000121753 0.000023222 -0.000191582 3 6 0.000016090 -0.000050304 -0.000283362 4 6 0.000009072 -0.000040867 -0.000097297 5 6 0.000027101 0.000015413 0.000265540 6 6 0.000126623 0.000088248 0.000413220 7 1 0.000014324 -0.000053664 -0.000058011 8 1 0.000012775 0.000011562 0.000023634 9 1 0.000014476 0.000006869 -0.000031971 10 6 0.000002797 -0.000210718 -0.000433836 11 6 -0.000061829 -0.000076388 -0.000276380 12 1 -0.000002488 -0.000002636 0.000037193 13 1 -0.000001709 0.000005914 0.000063943 14 1 -0.000004952 -0.000007164 -0.000024111 15 8 0.000108590 -0.000234107 -0.000556410 16 16 -0.000776889 -0.000004642 0.000201461 17 8 0.000270811 0.000436050 0.000870809 18 1 -0.000016172 -0.000003488 -0.000031367 19 1 0.000009943 0.000014182 -0.000066611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870809 RMS 0.000223540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023346534 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 11.56202 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.965887 -1.074306 -0.207010 2 6 0 1.687908 -1.559072 0.079539 3 6 0 0.633309 -0.663209 0.311677 4 6 0 0.873394 0.725125 0.256888 5 6 0 2.155917 1.202316 -0.034884 6 6 0 3.201057 0.303779 -0.265006 7 1 0 -0.997670 -0.985737 1.672406 8 1 0 3.782334 -1.772544 -0.387638 9 1 0 1.512062 -2.632087 0.124077 10 6 0 -0.736853 -1.144553 0.605083 11 6 0 -0.288941 1.656734 0.456621 12 1 0 2.340223 2.274708 -0.088283 13 1 0 4.198071 0.676654 -0.493112 14 1 0 -0.068291 2.705462 0.172204 15 8 0 -1.338398 1.299419 -0.449595 16 16 0 -1.956718 -0.270965 -0.466690 17 8 0 -3.203443 -0.322165 0.294621 18 1 0 -0.672634 1.637796 1.494501 19 1 0 -0.859804 -2.231239 0.447743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396545 0.000000 3 C 2.424656 1.403081 0.000000 4 C 2.798514 2.431551 1.410004 0.000000 5 C 2.422538 2.803104 2.432822 1.399181 0.000000 6 C 1.399210 2.424571 2.803740 2.422379 1.397370 7 H 4.387463 3.174628 2.148418 2.903725 4.200896 8 H 1.089380 2.156490 3.411162 3.887891 3.408733 9 H 2.156365 1.088240 2.164228 3.420001 3.891332 10 C 3.791400 2.515450 1.481595 2.491953 3.779613 11 C 4.300336 3.793616 2.500737 1.502934 2.534837 12 H 3.409024 3.892499 3.421239 2.161466 1.089424 13 H 2.160091 3.409885 3.892357 3.408567 2.157936 14 H 4.861758 4.612925 3.443782 2.194466 2.692478 15 O 4.921411 4.196365 2.884280 2.391852 3.520178 16 S 4.994480 3.903957 2.732755 3.086308 4.389850 17 O 6.235221 5.049902 3.851917 4.209375 5.581698 18 H 4.846594 4.218322 2.898134 2.180563 3.244898 19 H 4.050075 2.660492 2.169475 3.432272 4.595302 6 7 8 9 10 6 C 0.000000 7 H 4.800596 0.000000 8 H 2.159639 5.264151 0.000000 9 H 3.409311 3.377357 2.480888 0.000000 10 C 4.285074 1.110147 4.669360 2.738931 0.000000 11 C 3.811996 2.993840 5.389619 4.663494 2.840752 12 H 2.157968 4.987189 4.306918 4.980721 4.651934 13 H 1.088625 5.869304 2.486470 4.306197 5.373668 14 H 4.080180 4.091369 5.932392 5.566800 3.931536 15 O 4.651024 3.137024 5.971825 4.889883 2.728956 16 S 5.193617 2.450797 5.932766 4.237492 1.843888 17 O 6.459304 2.684037 7.167298 5.253647 2.618544 18 H 4.458805 2.649571 5.917737 4.988272 2.921755 19 H 4.839930 1.752165 4.738957 2.427177 1.104880 11 12 13 14 15 11 C 0.000000 12 H 2.755233 0.000000 13 H 4.689970 2.483800 0.000000 14 H 1.108788 2.460557 4.770803 0.000000 15 O 1.431874 3.822824 5.571554 1.994182 0.000000 16 S 2.711090 5.008727 6.227368 3.582382 1.687815 17 O 3.526558 6.133726 7.510031 4.360125 2.581044 18 H 1.106695 3.462393 5.347725 1.803777 2.082607 19 H 3.929668 5.552572 5.909581 5.007338 3.674209 16 17 18 19 16 S 0.000000 17 O 1.461690 0.000000 18 H 3.022998 3.418502 0.000000 19 H 2.425300 3.026657 4.012501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3863708 0.6969015 0.5728008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0709538464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782214414390E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.46D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.77D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114429 0.000076785 0.000161614 2 6 0.000112877 0.000022873 -0.000178536 3 6 0.000013472 -0.000046057 -0.000262085 4 6 0.000007403 -0.000037625 -0.000090449 5 6 0.000018850 0.000012364 0.000248894 6 6 0.000111145 0.000079967 0.000384854 7 1 0.000013850 -0.000050564 -0.000057138 8 1 0.000011172 0.000010738 0.000021684 9 1 0.000013712 0.000007065 -0.000029842 10 6 0.000000015 -0.000197812 -0.000403901 11 6 -0.000058451 -0.000070112 -0.000260660 12 1 -0.000003168 -0.000003155 0.000034893 13 1 -0.000003503 0.000004725 0.000059668 14 1 -0.000004648 -0.000006790 -0.000023222 15 8 0.000095212 -0.000221000 -0.000513955 16 16 -0.000716827 -0.000004801 0.000202538 17 8 0.000280044 0.000409730 0.000797429 18 1 -0.000014880 -0.000002634 -0.000029695 19 1 0.000009299 0.000016304 -0.000062092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797429 RMS 0.000207597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025430956 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 11.83116 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.969824 -1.072153 -0.202396 2 6 0 1.690475 -1.558775 0.074459 3 6 0 0.633572 -0.664709 0.303933 4 6 0 0.872851 0.723869 0.254371 5 6 0 2.156919 1.203045 -0.027681 6 6 0 3.204400 0.306325 -0.253713 7 1 0 -0.994962 -1.002317 1.662551 8 1 0 3.787892 -1.769148 -0.380424 9 1 0 1.515302 -2.632101 0.114055 10 6 0 -0.736166 -1.150201 0.592949 11 6 0 -0.290723 1.654913 0.449014 12 1 0 2.340556 2.275775 -0.076427 13 1 0 4.202659 0.680784 -0.473578 14 1 0 -0.069767 2.703368 0.163902 15 8 0 -1.336139 1.294935 -0.460986 16 16 0 -1.963577 -0.271016 -0.465401 17 8 0 -3.199867 -0.313249 0.313745 18 1 0 -0.678201 1.637176 1.485488 19 1 0 -0.857016 -2.235659 0.425272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396490 0.000000 3 C 2.424965 1.403231 0.000000 4 C 2.798504 2.431326 1.409915 0.000000 5 C 2.422368 2.802794 2.432912 1.399283 0.000000 6 C 1.399235 2.424513 2.804110 2.422522 1.397289 7 H 4.382058 3.169110 2.147544 2.907132 4.201769 8 H 1.089372 2.156463 3.411432 3.887874 3.408583 9 H 2.156204 1.088247 2.164286 3.419790 3.891029 10 C 3.791178 2.514827 1.481693 2.493132 3.780594 11 C 4.300278 3.793841 2.501203 1.502875 2.534240 12 H 3.408880 3.892191 3.421245 2.161480 1.089425 13 H 2.160141 3.409844 3.892719 3.408723 2.157924 14 H 4.860848 4.612193 3.443580 2.194341 2.691803 15 O 4.920497 4.194134 2.881851 2.391127 3.521030 16 S 5.004941 3.911760 2.737161 3.090824 4.398061 17 O 6.237581 5.052132 3.849529 4.203114 5.577712 18 H 4.847422 4.220869 2.900948 2.180720 3.242846 19 H 4.048755 2.659126 2.168976 3.432266 4.594960 6 7 8 9 10 6 C 0.000000 7 H 4.797838 0.000000 8 H 2.159654 5.257135 0.000000 9 H 3.409201 3.369787 2.480698 0.000000 10 C 4.285600 1.110358 4.668796 2.737604 0.000000 11 C 3.811614 3.004913 5.389551 4.663948 2.843906 12 H 2.157868 4.989550 4.306809 4.980419 4.653127 13 H 1.088615 5.866101 2.486539 4.306089 5.374196 14 H 4.079264 4.102931 5.931377 5.566162 3.934230 15 O 4.651538 3.146931 5.970828 4.887023 2.729365 16 S 5.204433 2.449733 5.943990 4.244183 1.843802 17 O 6.459142 2.675014 7.171491 5.258305 2.616919 18 H 4.457642 2.664323 5.918671 4.991895 2.927364 19 H 4.839194 1.752433 4.737293 2.425266 1.104961 11 12 13 14 15 11 C 0.000000 12 H 2.754121 0.000000 13 H 4.689412 2.483778 0.000000 14 H 1.108769 2.459726 4.769786 0.000000 15 O 1.431984 3.824659 5.572757 1.994459 0.000000 16 S 2.709945 5.016274 6.239267 3.581829 1.686980 17 O 3.514979 6.127933 7.510351 4.349708 2.580687 18 H 1.106677 3.458363 5.345598 1.803759 2.082972 19 H 3.931642 5.552405 5.908797 5.008200 3.671526 16 17 18 19 16 S 0.000000 17 O 1.461938 0.000000 18 H 3.016514 3.396460 0.000000 19 H 2.424376 3.032664 4.019314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3911339 0.6959991 0.5721536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0653895062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000135 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783260250835E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.38D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100353 0.000070806 0.000149606 2 6 0.000104665 0.000022446 -0.000164694 3 6 0.000011182 -0.000042095 -0.000241492 4 6 0.000006316 -0.000034447 -0.000084632 5 6 0.000011422 0.000009220 0.000230885 6 6 0.000096849 0.000071811 0.000356458 7 1 0.000013423 -0.000047481 -0.000056487 8 1 0.000009640 0.000009921 0.000020013 9 1 0.000012992 0.000007196 -0.000027576 10 6 -0.000002625 -0.000184903 -0.000374729 11 6 -0.000054437 -0.000063907 -0.000244374 12 1 -0.000003764 -0.000003623 0.000032384 13 1 -0.000005193 0.000003570 0.000055391 14 1 -0.000004296 -0.000006413 -0.000022225 15 8 0.000081328 -0.000206389 -0.000470414 16 16 -0.000659020 -0.000003758 0.000202613 17 8 0.000285981 0.000381313 0.000724750 18 1 -0.000013483 -0.000001853 -0.000027874 19 1 0.000008665 0.000018585 -0.000057603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724750 RMS 0.000191765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.027909994 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 12.10030 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973654 -1.070017 -0.197759 2 6 0 1.693003 -1.558471 0.069401 3 6 0 0.633800 -0.666206 0.296186 4 6 0 0.872228 0.722604 0.251815 5 6 0 2.157785 1.203736 -0.020466 6 6 0 3.207583 0.308827 -0.242386 7 1 0 -0.992250 -1.019165 1.652506 8 1 0 3.793326 -1.765774 -0.373191 9 1 0 1.518542 -2.632090 0.104062 10 6 0 -0.735497 -1.155895 0.580711 11 6 0 -0.292525 1.653144 0.441297 12 1 0 2.340722 2.276789 -0.064552 13 1 0 4.207028 0.684849 -0.453990 14 1 0 -0.071233 2.701272 0.155312 15 8 0 -1.334024 1.290436 -0.472274 16 16 0 -1.970332 -0.271054 -0.464035 17 8 0 -3.195879 -0.304271 0.332784 18 1 0 -0.683686 1.636788 1.476396 19 1 0 -0.854233 -2.239984 0.402479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396434 0.000000 3 C 2.425276 1.403382 0.000000 4 C 2.798499 2.431101 1.409827 0.000000 5 C 2.422195 2.802479 2.432999 1.399386 0.000000 6 C 1.399259 2.424451 2.804480 2.422670 1.397207 7 H 4.376580 3.163488 2.146676 2.910665 4.202718 8 H 1.089365 2.156436 3.411703 3.887862 3.408430 9 H 2.156042 1.088253 2.164343 3.419580 3.890720 10 C 3.790935 2.514184 1.481797 2.494336 3.781581 11 C 4.300224 3.794088 2.501703 1.502817 2.533617 12 H 3.408733 3.891877 3.421248 2.161493 1.089428 13 H 2.160190 3.409801 3.893080 3.408882 2.157911 14 H 4.859899 4.611434 3.443374 2.194210 2.691102 15 O 4.919673 4.191966 2.879463 2.390457 3.521984 16 S 5.015201 3.919442 2.741457 3.095149 4.406031 17 O 6.239470 5.054064 3.846918 4.196490 5.573203 18 H 4.848270 4.223502 2.903867 2.180871 3.240693 19 H 4.047447 2.657784 2.168483 3.432244 4.594600 6 7 8 9 10 6 C 0.000000 7 H 4.795078 0.000000 8 H 2.159669 5.250010 0.000000 9 H 3.409087 3.362036 2.480507 0.000000 10 C 4.286115 1.110568 4.668203 2.736246 0.000000 11 C 3.811216 3.016268 5.389487 4.664432 2.847167 12 H 2.157765 4.992024 4.306696 4.980111 4.654332 13 H 1.088604 5.862889 2.486610 4.305980 5.374709 14 H 4.078307 4.114791 5.930314 5.565497 3.936997 15 O 4.652160 3.156858 5.969920 4.884210 2.729752 16 S 5.214997 2.448685 5.955014 4.250820 1.843707 17 O 6.458408 2.666219 7.175192 5.262778 2.615380 18 H 4.456419 2.679610 5.919631 4.995641 2.933260 19 H 4.838454 1.752717 4.735646 2.423399 1.105040 11 12 13 14 15 11 C 0.000000 12 H 2.752964 0.000000 13 H 4.688828 2.483754 0.000000 14 H 1.108751 2.458872 4.768723 0.000000 15 O 1.432092 3.826602 5.574076 1.994734 0.000000 16 S 2.708727 5.023573 6.250890 3.581186 1.686181 17 O 3.503243 6.121577 7.510020 4.339147 2.580255 18 H 1.106663 3.454152 5.343375 1.803743 2.083318 19 H 3.933633 5.552216 5.908007 5.009011 3.668686 16 17 18 19 16 S 0.000000 17 O 1.462187 0.000000 18 H 3.010082 3.374414 0.000000 19 H 2.423471 3.038939 4.026381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3956131 0.6951514 0.5715552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0615838577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784222843762E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.25D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.30D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087202 0.000064619 0.000138654 2 6 0.000097009 0.000021947 -0.000150315 3 6 0.000009182 -0.000038315 -0.000221406 4 6 0.000005758 -0.000031317 -0.000079448 5 6 0.000004851 0.000006061 0.000211901 6 6 0.000083600 0.000063895 0.000328026 7 1 0.000013035 -0.000044369 -0.000056031 8 1 0.000008167 0.000009109 0.000018539 9 1 0.000012297 0.000007265 -0.000025215 10 6 -0.000005187 -0.000171975 -0.000346031 11 6 -0.000049931 -0.000057792 -0.000227507 12 1 -0.000004270 -0.000004031 0.000029735 13 1 -0.000006772 0.000002456 0.000051117 14 1 -0.000003916 -0.000006036 -0.000021113 15 8 0.000067438 -0.000190714 -0.000426545 16 16 -0.000603251 -0.000001895 0.000201773 17 8 0.000288777 0.000351217 0.000652898 18 1 -0.000012036 -0.000001152 -0.000025934 19 1 0.000008049 0.000021026 -0.000053098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652898 RMS 0.000176083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.030886989 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 12.36944 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.977387 -1.067906 -0.193065 2 6 0 1.695500 -1.558163 0.064388 3 6 0 0.633996 -0.667700 0.288425 4 6 0 0.871528 0.721329 0.249197 5 6 0 2.158517 1.204385 -0.013269 6 6 0 3.210612 0.311280 -0.231025 7 1 0 -0.989529 -1.036308 1.642239 8 1 0 3.798653 -1.762427 -0.365872 9 1 0 1.521791 -2.632058 0.094139 10 6 0 -0.734846 -1.161636 0.568342 11 6 0 -0.294338 1.651429 0.433472 12 1 0 2.340721 2.277746 -0.052709 13 1 0 4.211183 0.688843 -0.434349 14 1 0 -0.072675 2.699175 0.146434 15 8 0 -1.332073 1.285945 -0.483431 16 16 0 -1.976992 -0.271067 -0.462594 17 8 0 -3.191485 -0.295261 0.351738 18 1 0 -0.689054 1.636634 1.467237 19 1 0 -0.851456 -2.244205 0.379310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.425589 1.403534 0.000000 4 C 2.798500 2.430877 1.409738 0.000000 5 C 2.422020 2.802157 2.433082 1.399490 0.000000 6 C 1.399282 2.424387 2.804850 2.422822 1.397125 7 H 4.371015 3.157741 2.145814 2.914342 4.203762 8 H 1.089357 2.156409 3.411977 3.887855 3.408277 9 H 2.155880 1.088260 2.164401 3.419369 3.890405 10 C 3.790673 2.513520 1.481908 2.495565 3.782575 11 C 4.300177 3.794359 2.502240 1.502761 2.532968 12 H 3.408583 3.891557 3.421248 2.161506 1.089430 13 H 2.160240 3.409756 3.893441 3.409044 2.157899 14 H 4.858913 4.610650 3.443166 2.194073 2.690376 15 O 4.918981 4.189898 2.877137 2.389852 3.523056 16 S 5.025283 3.927024 2.745652 3.099284 4.413761 17 O 6.240896 5.055701 3.844089 4.189517 5.568186 18 H 4.849116 4.226204 2.906890 2.181014 3.238425 19 H 4.046151 2.656466 2.167993 3.432199 4.594217 6 7 8 9 10 6 C 0.000000 7 H 4.792317 0.000000 8 H 2.159685 5.242752 0.000000 9 H 3.408971 3.354067 2.480316 0.000000 10 C 4.286620 1.110778 4.667582 2.734853 0.000000 11 C 3.810805 3.027927 5.389429 4.664948 2.850539 12 H 2.157660 4.994634 4.306581 4.979798 4.655552 13 H 1.088594 5.859673 2.486684 4.305869 5.375208 14 H 4.077314 4.126970 5.929210 5.564809 3.939839 15 O 4.652920 3.166808 5.969149 4.881483 2.730121 16 S 5.225322 2.447652 5.965868 4.257430 1.843602 17 O 6.457117 2.657659 7.178410 5.267063 2.613924 18 H 4.455115 2.695464 5.920592 4.999496 2.939460 19 H 4.837707 1.753017 4.734018 2.421581 1.105118 11 12 13 14 15 11 C 0.000000 12 H 2.751760 0.000000 13 H 4.688220 2.483725 0.000000 14 H 1.108736 2.457995 4.767618 0.000000 15 O 1.432196 3.828656 5.575538 1.995002 0.000000 16 S 2.707444 5.030616 6.262247 3.580457 1.685420 17 O 3.491382 6.114675 7.509054 4.328484 2.579755 18 H 1.106656 3.449753 5.341035 1.803728 2.083642 19 H 3.935642 5.551997 5.907209 5.009763 3.665688 16 17 18 19 16 S 0.000000 17 O 1.462435 0.000000 18 H 3.003723 3.352420 0.000000 19 H 2.422582 3.045468 4.033716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3998040 0.6943553 0.5710017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592667340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000127 -0.000158 -0.000260 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785102637580E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.61D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074829 0.000058313 0.000128356 2 6 0.000089736 0.000021402 -0.000135648 3 6 0.000007422 -0.000034711 -0.000201663 4 6 0.000005708 -0.000028186 -0.000074575 5 6 -0.000000913 0.000002980 0.000192360 6 6 0.000071335 0.000056243 0.000299583 7 1 0.000012675 -0.000041210 -0.000055758 8 1 0.000006732 0.000008308 0.000017195 9 1 0.000011615 0.000007282 -0.000022793 10 6 -0.000007624 -0.000159006 -0.000317555 11 6 -0.000045099 -0.000051815 -0.000210113 12 1 -0.000004685 -0.000004380 0.000026980 13 1 -0.000008243 0.000001388 0.000046849 14 1 -0.000003519 -0.000005666 -0.000019883 15 8 0.000053989 -0.000174288 -0.000382926 16 16 -0.000549460 0.000000357 0.000200001 17 8 0.000288632 0.000319899 0.000582033 18 1 -0.000010576 -0.000000537 -0.000023916 19 1 0.000007445 0.000023628 -0.000048529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582033 RMS 0.000160603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034509064 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 12.63858 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.981033 -1.065824 -0.188287 2 6 0 1.697971 -1.557852 0.059439 3 6 0 0.634162 -0.669191 0.280640 4 6 0 0.870754 0.720042 0.246498 5 6 0 2.159117 1.204988 -0.006115 6 6 0 3.213492 0.313680 -0.219632 7 1 0 -0.986799 -1.053773 1.631723 8 1 0 3.803886 -1.759116 -0.358414 9 1 0 1.525057 -2.632006 0.084325 10 6 0 -0.734210 -1.167424 0.555817 11 6 0 -0.296152 1.649773 0.425542 12 1 0 2.340553 2.278643 -0.040942 13 1 0 4.215129 0.692758 -0.414660 14 1 0 -0.074082 2.697080 0.137272 15 8 0 -1.330302 1.281482 -0.494435 16 16 0 -1.983561 -0.271046 -0.461076 17 8 0 -3.186688 -0.286251 0.370606 18 1 0 -0.694272 1.636716 1.458022 19 1 0 -0.848684 -2.248308 0.355720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396320 0.000000 3 C 2.425905 1.403687 0.000000 4 C 2.798506 2.430654 1.409649 0.000000 5 C 2.421843 2.801828 2.433160 1.399595 0.000000 6 C 1.399304 2.424318 2.805219 2.422980 1.397042 7 H 4.365350 3.151851 2.144958 2.918179 4.204915 8 H 1.089350 2.156383 3.412254 3.887854 3.408121 9 H 2.155716 1.088268 2.164458 3.419158 3.890082 10 C 3.790389 2.512833 1.482026 2.496821 3.783577 11 C 4.300139 3.794656 2.502813 1.502706 2.532293 12 H 3.408428 3.891231 3.421244 2.161520 1.089434 13 H 2.160289 3.409707 3.893800 3.409212 2.157886 14 H 4.857898 4.609846 3.442956 2.193929 2.689624 15 O 4.918454 4.187963 2.874889 2.389319 3.524253 16 S 5.035204 3.934524 2.749751 3.103228 4.421249 17 O 6.241865 5.057043 3.841045 4.182208 5.562675 18 H 4.849942 4.228963 2.910013 2.181144 3.236035 19 H 4.044867 2.655177 2.167506 3.432128 4.593806 6 7 8 9 10 6 C 0.000000 7 H 4.789561 0.000000 8 H 2.159701 5.235344 0.000000 9 H 3.408852 3.345846 2.480125 0.000000 10 C 4.287114 1.110986 4.666930 2.733421 0.000000 11 C 3.810380 3.039905 5.389381 4.665497 2.854027 12 H 2.157552 4.997406 4.306463 4.979478 4.656787 13 H 1.088583 5.856459 2.486759 4.305756 5.375692 14 H 4.076288 4.139485 5.928071 5.564100 3.942758 15 O 4.653840 3.176784 5.968553 4.878876 2.730476 16 S 5.235414 2.446630 5.976574 4.264035 1.843487 17 O 6.455278 2.649342 7.181151 5.271154 2.612550 18 H 4.453715 2.711913 5.921533 5.003445 2.945976 19 H 4.836951 1.753333 4.732410 2.419819 1.105194 11 12 13 14 15 11 C 0.000000 12 H 2.750508 0.000000 13 H 4.687587 2.483693 0.000000 14 H 1.108723 2.457094 4.766474 0.000000 15 O 1.432293 3.830817 5.577165 1.995259 0.000000 16 S 2.706102 5.037398 6.273343 3.579651 1.684697 17 O 3.479427 6.107245 7.507463 4.317757 2.579196 18 H 1.106655 3.445160 5.338560 1.803715 2.083942 19 H 3.937665 5.551744 5.906400 5.010449 3.662532 16 17 18 19 16 S 0.000000 17 O 1.462683 0.000000 18 H 2.997458 3.330528 0.000000 19 H 2.421708 3.052237 4.041328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4037009 0.6936085 0.5704901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582125267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000124 -0.000159 -0.000268 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785900283653E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063121 0.000051962 0.000118426 2 6 0.000082755 0.000020831 -0.000120914 3 6 0.000005855 -0.000031257 -0.000182163 4 6 0.000006111 -0.000025049 -0.000069783 5 6 -0.000005854 0.000000047 0.000172572 6 6 0.000059974 0.000048913 0.000271175 7 1 0.000012341 -0.000037983 -0.000055641 8 1 0.000005329 0.000007521 0.000015920 9 1 0.000010933 0.000007245 -0.000020361 10 6 -0.000009968 -0.000145993 -0.000289120 11 6 -0.000040086 -0.000046014 -0.000192267 12 1 -0.000005007 -0.000004669 0.000024206 13 1 -0.000009608 0.000000376 0.000042580 14 1 -0.000003121 -0.000005305 -0.000018535 15 8 0.000041325 -0.000157471 -0.000340061 16 16 -0.000497384 0.000002670 0.000197278 17 8 0.000285561 0.000287811 0.000512396 18 1 -0.000009134 -0.000000012 -0.000021847 19 1 0.000006858 0.000026377 -0.000043860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512396 RMS 0.000145369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.038945018 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 12.90771 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.984597 -1.063777 -0.183403 2 6 0 1.700420 -1.557541 0.054573 3 6 0 0.634299 -0.670678 0.272825 4 6 0 0.869907 0.718745 0.243705 5 6 0 2.159588 1.205544 0.000976 6 6 0 3.216227 0.316022 -0.208211 7 1 0 -0.984060 -1.071579 1.620928 8 1 0 3.809032 -1.755847 -0.350772 9 1 0 1.528342 -2.631938 0.074654 10 6 0 -0.733591 -1.173257 0.543117 11 6 0 -0.297958 1.648180 0.417510 12 1 0 2.340220 2.279476 -0.029287 13 1 0 4.218870 0.696589 -0.394930 14 1 0 -0.075443 2.694992 0.127828 15 8 0 -1.328725 1.277067 -0.505268 16 16 0 -1.990043 -0.270980 -0.459481 17 8 0 -3.181491 -0.277269 0.389385 18 1 0 -0.699319 1.637039 1.448763 19 1 0 -0.845917 -2.252281 0.331666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396261 0.000000 3 C 2.426225 1.403843 0.000000 4 C 2.798520 2.430432 1.409558 0.000000 5 C 2.421663 2.801490 2.433232 1.399703 0.000000 6 C 1.399325 2.424245 2.805587 2.423144 1.396959 7 H 4.359576 3.145800 2.144106 2.922191 4.206193 8 H 1.089342 2.156357 3.412534 3.887861 3.407965 9 H 2.155552 1.088276 2.164515 3.418946 3.889752 10 C 3.790083 2.512122 1.482149 2.498104 3.784587 11 C 4.300113 3.794981 2.503425 1.502653 2.531592 12 H 3.408271 3.890897 3.421234 2.161533 1.089437 13 H 2.160339 3.409655 3.894158 3.409384 2.157873 14 H 4.856856 4.609023 3.442745 2.193780 2.688850 15 O 4.918118 4.186185 2.872734 2.388863 3.525582 16 S 5.044976 3.941955 2.753761 3.106983 4.428496 17 O 6.242381 5.058088 3.837788 4.174577 5.556683 18 H 4.850732 4.231767 2.913232 2.181261 3.233516 19 H 4.043597 2.653917 2.167019 3.432024 4.593362 6 7 8 9 10 6 C 0.000000 7 H 4.786815 0.000000 8 H 2.159717 5.227768 0.000000 9 H 3.408729 3.337341 2.479934 0.000000 10 C 4.287599 1.111193 4.666248 2.731949 0.000000 11 C 3.809943 3.052219 5.389343 4.666083 2.857632 12 H 2.157442 5.000361 4.306343 4.979151 4.658039 13 H 1.088572 5.853254 2.486837 4.305641 5.376163 14 H 4.075232 4.152348 5.926902 5.563375 3.945754 15 O 4.654937 3.186792 5.968164 4.876419 2.730821 16 S 5.245279 2.445621 5.987146 4.270650 1.843361 17 O 6.452899 2.641274 7.183414 5.275040 2.611254 18 H 4.452207 2.728979 5.922434 5.007476 2.952818 19 H 4.836182 1.753664 4.730827 2.418119 1.105270 11 12 13 14 15 11 C 0.000000 12 H 2.749208 0.000000 13 H 4.686931 2.483657 0.000000 14 H 1.108713 2.456169 4.765293 0.000000 15 O 1.432384 3.833084 5.578973 1.995504 0.000000 16 S 2.704707 5.043914 6.284183 3.578773 1.684010 17 O 3.467407 6.099305 7.505258 4.307004 2.578587 18 H 1.106660 3.440371 5.335938 1.803706 2.084218 19 H 3.939699 5.551448 5.905578 5.011057 3.659216 16 17 18 19 16 S 0.000000 17 O 1.462930 0.000000 18 H 2.991304 3.308781 0.000000 19 H 2.420845 3.059234 4.049223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4072978 0.6929094 0.5700178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582349793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000121 -0.000160 -0.000277 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786616661523E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.07D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052002 0.000045643 0.000108592 2 6 0.000075980 0.000020248 -0.000106331 3 6 0.000004454 -0.000027955 -0.000162850 4 6 0.000006924 -0.000021890 -0.000064881 5 6 -0.000010016 -0.000002690 0.000152854 6 6 0.000049478 0.000041949 0.000242882 7 1 0.000012028 -0.000034671 -0.000055661 8 1 0.000003955 0.000006754 0.000014672 9 1 0.000010244 0.000007166 -0.000017948 10 6 -0.000012223 -0.000132963 -0.000260594 11 6 -0.000034998 -0.000040433 -0.000174044 12 1 -0.000005240 -0.000004899 0.000021439 13 1 -0.000010858 -0.000000576 0.000038324 14 1 -0.000002732 -0.000004959 -0.000017078 15 8 0.000029709 -0.000140573 -0.000298359 16 16 -0.000447008 0.000004772 0.000193666 17 8 0.000279752 0.000255394 0.000444137 18 1 -0.000007738 0.000000422 -0.000019759 19 1 0.000006287 0.000029261 -0.000039063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447008 RMS 0.000130447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044463781 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 13.17685 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988080 -1.061768 -0.178393 2 6 0 1.702849 -1.557233 0.049808 3 6 0 0.634410 -0.672159 0.264978 4 6 0 0.868992 0.717438 0.240808 5 6 0 2.159932 1.206050 0.007985 6 6 0 3.218817 0.318301 -0.196767 7 1 0 -0.981312 -1.089745 1.609830 8 1 0 3.814094 -1.752627 -0.342909 9 1 0 1.531647 -2.631856 0.065156 10 6 0 -0.732987 -1.179133 0.530223 11 6 0 -0.299750 1.646653 0.409379 12 1 0 2.339724 2.280245 -0.017776 13 1 0 4.222406 0.700331 -0.375170 14 1 0 -0.076750 2.692913 0.118109 15 8 0 -1.327350 1.272715 -0.515915 16 16 0 -1.996440 -0.270865 -0.457809 17 8 0 -3.175898 -0.268342 0.408074 18 1 0 -0.704175 1.637602 1.439467 19 1 0 -0.843155 -2.256107 0.307115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396201 0.000000 3 C 2.426548 1.404000 0.000000 4 C 2.798542 2.430211 1.409466 0.000000 5 C 2.421480 2.801144 2.433297 1.399812 0.000000 6 C 1.399346 2.424167 2.805954 2.423316 1.396874 7 H 4.353688 3.139576 2.143260 2.926390 4.207612 8 H 1.089335 2.156330 3.412818 3.887875 3.407807 9 H 2.155386 1.088284 2.164573 3.418734 3.889413 10 C 3.789755 2.511385 1.482279 2.499416 3.785606 11 C 4.300098 3.795336 2.504076 1.502602 2.530866 12 H 3.408111 3.890554 3.421219 2.161547 1.089442 13 H 2.160388 3.409599 3.894514 3.409561 2.157860 14 H 4.855793 4.608186 3.442533 2.193623 2.688054 15 O 4.917994 4.184585 2.870685 2.388489 3.527045 16 S 5.054606 3.949324 2.757686 3.110548 4.435502 17 O 6.242443 5.058831 3.834318 4.166638 5.550224 18 H 4.851476 4.234606 2.916545 2.181362 3.230865 19 H 4.042341 2.652691 2.166533 3.431882 4.592879 6 7 8 9 10 6 C 0.000000 7 H 4.784085 0.000000 8 H 2.159735 5.220012 0.000000 9 H 3.408603 3.328527 2.479743 0.000000 10 C 4.288073 1.111399 4.665533 2.730432 0.000000 11 C 3.809494 3.064879 5.389319 4.666706 2.861357 12 H 2.157328 5.003520 4.306220 4.978816 4.659308 13 H 1.088562 5.850067 2.486918 4.305525 5.376620 14 H 4.074149 4.165569 5.925709 5.562636 3.948826 15 O 4.656220 3.196834 5.968004 4.874134 2.731159 16 S 5.254918 2.444623 5.997594 4.277286 1.843224 17 O 6.449989 2.633463 7.185198 5.278710 2.610034 18 H 4.450582 2.746680 5.923282 5.011577 2.959992 19 H 4.835399 1.754012 4.729270 2.416488 1.105345 11 12 13 14 15 11 C 0.000000 12 H 2.747858 0.000000 13 H 4.686250 2.483617 0.000000 14 H 1.108706 2.455220 4.764079 0.000000 15 O 1.432466 3.835452 5.580970 1.995733 0.000000 16 S 2.703266 5.050160 6.294768 3.577831 1.683359 17 O 3.455348 6.090873 7.502447 4.296258 2.577934 18 H 1.106672 3.435385 5.333159 1.803699 2.084469 19 H 3.941736 5.551105 5.904739 5.011577 3.655736 16 17 18 19 16 S 0.000000 17 O 1.463175 0.000000 18 H 2.985273 3.287219 0.000000 19 H 2.419992 3.066447 4.057402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4105880 0.6922567 0.5695829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591852342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000120 -0.000162 -0.000286 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787252889700E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041415 0.000039416 0.000098664 2 6 0.000069385 0.000019666 -0.000092090 3 6 0.000003185 -0.000024786 -0.000143700 4 6 0.000008084 -0.000018733 -0.000059729 5 6 -0.000013404 -0.000005195 0.000133452 6 6 0.000039808 0.000035403 0.000214806 7 1 0.000011735 -0.000031260 -0.000055799 8 1 0.000002609 0.000006011 0.000013416 9 1 0.000009546 0.000007047 -0.000015588 10 6 -0.000014384 -0.000119961 -0.000231885 11 6 -0.000029935 -0.000035116 -0.000155536 12 1 -0.000005384 -0.000005073 0.000018715 13 1 -0.000011992 -0.000001463 0.000034098 14 1 -0.000002362 -0.000004631 -0.000015522 15 8 0.000019328 -0.000123868 -0.000258144 16 16 -0.000398303 0.000006448 0.000189192 17 8 0.000271345 0.000223066 0.000377445 18 1 -0.000006410 0.000000763 -0.000017678 19 1 0.000005734 0.000032265 -0.000034116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398303 RMS 0.000115904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051443100 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 13.44599 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.991483 -1.059804 -0.173244 2 6 0 1.705259 -1.556928 0.045157 3 6 0 0.634494 -0.673634 0.257097 4 6 0 0.868011 0.716124 0.237799 5 6 0 2.160151 1.206507 0.014898 6 6 0 3.221264 0.320516 -0.185304 7 1 0 -0.978558 -1.108282 1.598404 8 1 0 3.819073 -1.749463 -0.334797 9 1 0 1.534972 -2.631762 0.055859 10 6 0 -0.732398 -1.185047 0.517121 11 6 0 -0.301522 1.645197 0.401154 12 1 0 2.339070 2.280950 -0.006436 13 1 0 4.225739 0.703978 -0.355391 14 1 0 -0.077993 2.690847 0.108121 15 8 0 -1.326182 1.268439 -0.526369 16 16 0 -2.002755 -0.270695 -0.456059 17 8 0 -3.169911 -0.259493 0.426671 18 1 0 -0.708826 1.638410 1.430145 19 1 0 -0.840397 -2.259768 0.282038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396139 0.000000 3 C 2.426874 1.404160 0.000000 4 C 2.798573 2.429992 1.409372 0.000000 5 C 2.421296 2.800788 2.433355 1.399924 0.000000 6 C 1.399367 2.424084 2.806320 2.423494 1.396790 7 H 4.347680 3.133167 2.142420 2.930789 4.209185 8 H 1.089328 2.156304 3.413106 3.887898 3.407648 9 H 2.155218 1.088292 2.164630 3.418520 3.889066 10 C 3.789404 2.510621 1.482414 2.500756 3.786635 11 C 4.300098 3.795722 2.504766 1.502554 2.530115 12 H 3.407947 3.890204 3.421197 2.161561 1.089447 13 H 2.160438 3.409539 3.894868 3.409745 2.157847 14 H 4.854713 4.607337 3.442320 2.193461 2.687238 15 O 4.918094 4.183178 2.868748 2.388197 3.528644 16 S 5.064098 3.956638 2.761528 3.113928 4.442265 17 O 6.242049 5.059266 3.830636 4.158403 5.543309 18 H 4.852164 4.237473 2.919948 2.181447 3.228079 19 H 4.041101 2.651501 2.166045 3.431698 4.592354 6 7 8 9 10 6 C 0.000000 7 H 4.781379 0.000000 8 H 2.159754 5.212068 0.000000 9 H 3.408473 3.319378 2.479553 0.000000 10 C 4.288539 1.111603 4.664785 2.728867 0.000000 11 C 3.809034 3.077894 5.389308 4.667367 2.865202 12 H 2.157212 5.006901 4.306095 4.978473 4.660597 13 H 1.088551 5.846906 2.487001 4.305406 5.377064 14 H 4.073042 4.179156 5.924497 5.561885 3.951973 15 O 4.657698 3.206916 5.968089 4.872039 2.731491 16 S 5.264334 2.443635 6.007923 4.283949 1.843075 17 O 6.446553 2.625915 7.186498 5.282149 2.608889 18 H 4.448834 2.765029 5.924067 5.015741 2.967504 19 H 4.834601 1.754374 4.727743 2.414936 1.105420 11 12 13 14 15 11 C 0.000000 12 H 2.746459 0.000000 13 H 4.685547 2.483572 0.000000 14 H 1.108701 2.454248 4.762836 0.000000 15 O 1.432540 3.837913 5.583160 1.995946 0.000000 16 S 2.701786 5.056134 6.305098 3.576834 1.682744 17 O 3.443276 6.081965 7.499036 4.285550 2.577246 18 H 1.106691 3.430202 5.330218 1.803696 2.084695 19 H 3.943770 5.550707 5.903883 5.011996 3.652089 16 17 18 19 16 S 0.000000 17 O 1.463418 0.000000 18 H 2.979379 3.265875 0.000000 19 H 2.419148 3.073867 4.065864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4135651 0.6916497 0.5691841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0609483628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000118 -0.000164 -0.000295 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787810327750E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.22D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.85D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031355 0.000033355 0.000088498 2 6 0.000062927 0.000019096 -0.000078352 3 6 0.000002033 -0.000021769 -0.000124724 4 6 0.000009547 -0.000015576 -0.000054251 5 6 -0.000016071 -0.000007444 0.000114584 6 6 0.000030950 0.000029289 0.000187059 7 1 0.000011461 -0.000027743 -0.000056040 8 1 0.000001294 0.000005301 0.000012126 9 1 0.000008837 0.000006896 -0.000013310 10 6 -0.000016448 -0.000107041 -0.000202954 11 6 -0.000024976 -0.000030100 -0.000136854 12 1 -0.000005446 -0.000005193 0.000016066 13 1 -0.000013005 -0.000002280 0.000029916 14 1 -0.000002020 -0.000004328 -0.000013878 15 8 0.000010306 -0.000107588 -0.000219656 16 16 -0.000351292 0.000007532 0.000183900 17 8 0.000260512 0.000191212 0.000312501 18 1 -0.000005163 0.000001011 -0.000015626 19 1 0.000005199 0.000035370 -0.000029005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351292 RMS 0.000101820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060448025 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 13.71513 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994806 -1.057887 -0.167945 2 6 0 1.707647 -1.556629 0.040635 3 6 0 0.634553 -0.675098 0.249183 4 6 0 0.866967 0.714804 0.234676 5 6 0 2.160249 1.206913 0.021704 6 6 0 3.223568 0.322662 -0.173830 7 1 0 -0.975801 -1.127201 1.586629 8 1 0 3.823966 -1.746362 -0.326419 9 1 0 1.538313 -2.631659 0.046787 10 6 0 -0.731826 -1.190995 0.503800 11 6 0 -0.303270 1.643814 0.392838 12 1 0 2.338261 2.281590 0.004712 13 1 0 4.228868 0.707527 -0.335608 14 1 0 -0.079168 2.688797 0.097872 15 8 0 -1.325225 1.264251 -0.536622 16 16 0 -2.008987 -0.270466 -0.454231 17 8 0 -3.163535 -0.250744 0.445171 18 1 0 -0.713262 1.639462 1.420802 19 1 0 -0.837644 -2.263246 0.256414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396076 0.000000 3 C 2.427203 1.404322 0.000000 4 C 2.798613 2.429774 1.409275 0.000000 5 C 2.421109 2.800424 2.433406 1.400039 0.000000 6 C 1.399387 2.423995 2.806683 2.423680 1.396704 7 H 4.341550 3.126563 2.141588 2.935397 4.210925 8 H 1.089320 2.156278 3.413397 3.887931 3.407488 9 H 2.155050 1.088302 2.164688 3.418307 3.888711 10 C 3.789029 2.509828 1.482555 2.502126 3.787675 11 C 4.300113 3.796139 2.505495 1.502508 2.529338 12 H 3.407780 3.889845 3.421168 2.161576 1.089453 13 H 2.160487 3.409475 3.895219 3.409935 2.157832 14 H 4.853619 4.606477 3.442105 2.193293 2.686405 15 O 4.918426 4.181974 2.866931 2.387990 3.530375 16 S 5.073453 3.963896 2.765288 3.117123 4.448785 17 O 6.241198 5.059387 3.826743 4.149884 5.535952 18 H 4.852790 4.240361 2.923437 2.181516 3.225157 19 H 4.039881 2.650353 2.165554 3.431464 4.591781 6 7 8 9 10 6 C 0.000000 7 H 4.778706 0.000000 8 H 2.159773 5.203929 0.000000 9 H 3.408339 3.309876 2.479363 0.000000 10 C 4.288996 1.111805 4.664004 2.727253 0.000000 11 C 3.808562 3.091272 5.389314 4.668067 2.869167 12 H 2.157092 5.010521 4.305968 4.978122 4.661906 13 H 1.088540 5.843783 2.487087 4.305284 5.377497 14 H 4.071914 4.193112 5.923269 5.561125 3.955190 15 O 4.659370 3.217038 5.968429 4.870147 2.731819 16 S 5.273524 2.442657 6.018134 4.290639 1.842915 17 O 6.442597 2.618641 7.187308 5.285342 2.607819 18 H 4.446959 2.784035 5.924780 5.019959 2.975353 19 H 4.833785 1.754752 4.726253 2.413471 1.105495 11 12 13 14 15 11 C 0.000000 12 H 2.745011 0.000000 13 H 4.684820 2.483523 0.000000 14 H 1.108700 2.453255 4.761566 0.000000 15 O 1.432605 3.840463 5.585543 1.996139 0.000000 16 S 2.700271 5.061836 6.315170 3.575787 1.682164 17 O 3.431211 6.072601 7.495033 4.274908 2.576531 18 H 1.106717 3.424826 5.327112 1.803697 2.084896 19 H 3.945793 5.550248 5.903009 5.012300 3.648270 16 17 18 19 16 S 0.000000 17 O 1.463659 0.000000 18 H 2.973630 3.244777 0.000000 19 H 2.418312 3.081487 4.074604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4162230 0.6910880 0.5688205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0634401676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788290573714E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.32D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.04D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021824 0.000027521 0.000078014 2 6 0.000056598 0.000018547 -0.000065263 3 6 0.000000982 -0.000018921 -0.000105964 4 6 0.000011263 -0.000012434 -0.000048409 5 6 -0.000018054 -0.000009420 0.000096426 6 6 0.000022890 0.000023629 0.000159758 7 1 0.000011205 -0.000024117 -0.000056366 8 1 0.000000016 0.000004628 0.000010788 9 1 0.000008120 0.000006719 -0.000011134 10 6 -0.000018409 -0.000094271 -0.000173801 11 6 -0.000020190 -0.000025423 -0.000118102 12 1 -0.000005429 -0.000005266 0.000013521 13 1 -0.000013896 -0.000003025 0.000025799 14 1 -0.000001711 -0.000004051 -0.000012160 15 8 0.000002714 -0.000091928 -0.000183081 16 16 -0.000306025 0.000007922 0.000177834 17 8 0.000247426 0.000160172 0.000249488 18 1 -0.000004006 0.000001165 -0.000013625 19 1 0.000004684 0.000038554 -0.000023724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306025 RMS 0.000088291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.072350575 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 13.98427 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998044 -1.056021 -0.162489 2 6 0 1.710011 -1.556337 0.036253 3 6 0 0.634585 -0.676551 0.241240 4 6 0 0.865863 0.713481 0.231437 5 6 0 2.160228 1.207270 0.028393 6 6 0 3.225730 0.324739 -0.162352 7 1 0 -0.973045 -1.146506 1.574482 8 1 0 3.828767 -1.743329 -0.317760 9 1 0 1.541665 -2.631548 0.037959 10 6 0 -0.731271 -1.196970 0.490253 11 6 0 -0.304990 1.642510 0.384438 12 1 0 2.337303 2.282167 0.015653 13 1 0 4.231791 0.710975 -0.315835 14 1 0 -0.080269 2.686766 0.087367 15 8 0 -1.324480 1.260161 -0.546670 16 16 0 -2.015134 -0.270177 -0.452325 17 8 0 -3.156773 -0.242116 0.463571 18 1 0 -0.717478 1.640761 1.411445 19 1 0 -0.834895 -2.266518 0.230227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396011 0.000000 3 C 2.427536 1.404487 0.000000 4 C 2.798663 2.429559 1.409175 0.000000 5 C 2.420921 2.800051 2.433449 1.400156 0.000000 6 C 1.399407 2.423901 2.807044 2.423873 1.396617 7 H 4.335298 3.119759 2.140763 2.940222 4.212844 8 H 1.089313 2.156251 3.413692 3.887973 3.407328 9 H 2.154879 1.088311 2.164747 3.418093 3.888346 10 C 3.788631 2.509007 1.482702 2.503526 3.788727 11 C 4.300143 3.796588 2.506263 1.502465 2.528537 12 H 3.407611 3.889477 3.421133 2.161591 1.089459 13 H 2.160537 3.409406 3.895568 3.410130 2.157817 14 H 4.852514 4.605609 3.441888 2.193120 2.685556 15 O 4.918994 4.180980 2.865239 2.387867 3.532235 16 S 5.082668 3.971098 2.768968 3.120137 4.455064 17 O 6.239885 5.059186 3.822638 4.141093 5.528164 18 H 4.853350 4.243264 2.927011 2.181567 3.222102 19 H 4.038682 2.649250 2.165061 3.431177 4.591155 6 7 8 9 10 6 C 0.000000 7 H 4.776072 0.000000 8 H 2.159795 5.195592 0.000000 9 H 3.408200 3.300003 2.479174 0.000000 10 C 4.289445 1.112005 4.663189 2.725586 0.000000 11 C 3.808081 3.105015 5.389335 4.668806 2.873249 12 H 2.156968 5.014395 4.305839 4.977764 4.663237 13 H 1.088529 5.840707 2.487176 4.305161 5.377919 14 H 4.070769 4.207438 5.922030 5.560357 3.958475 15 O 4.661236 3.227203 5.969029 4.868467 2.732142 16 S 5.282487 2.441690 6.028222 4.297356 1.842743 17 O 6.438124 2.611649 7.187620 5.288275 2.606822 18 H 4.444956 2.803704 5.925417 5.024223 2.983539 19 H 4.832950 1.755145 4.724802 2.412105 1.105570 11 12 13 14 15 11 C 0.000000 12 H 2.743515 0.000000 13 H 4.684071 2.483468 0.000000 14 H 1.108702 2.452244 4.760272 0.000000 15 O 1.432660 3.843092 5.588116 1.996313 0.000000 16 S 2.698729 5.067265 6.324980 3.574700 1.681618 17 O 3.419173 6.062797 7.490443 4.264358 2.575795 18 H 1.106749 3.419258 5.323839 1.803702 2.085072 19 H 3.947795 5.549723 5.902115 5.012474 3.644273 16 17 18 19 16 S 0.000000 17 O 1.463896 0.000000 18 H 2.968036 3.223950 0.000000 19 H 2.417482 3.089300 4.083614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4185560 0.6905713 0.5684913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0666030217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000115 -0.000167 -0.000314 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788695457729E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012833 0.000021964 0.000067185 2 6 0.000050416 0.000018024 -0.000052938 3 6 0.000000021 -0.000016251 -0.000087466 4 6 0.000013178 -0.000009331 -0.000042196 5 6 -0.000019398 -0.000011120 0.000079107 6 6 0.000015627 0.000018430 0.000133013 7 1 0.000010972 -0.000020380 -0.000056763 8 1 -0.000001220 0.000003997 0.000009385 9 1 0.000007395 0.000006521 -0.000009085 10 6 -0.000020278 -0.000081713 -0.000144486 11 6 -0.000015634 -0.000021121 -0.000099404 12 1 -0.000005342 -0.000005295 0.000011087 13 1 -0.000014664 -0.000003698 0.000021791 14 1 -0.000001439 -0.000003805 -0.000010380 15 8 -0.000003453 -0.000077076 -0.000148538 16 16 -0.000262503 0.000007596 0.000171033 17 8 0.000232246 0.000130238 0.000188613 18 1 -0.000002945 0.000001225 -0.000011688 19 1 0.000004187 0.000041795 -0.000018269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262503 RMS 0.000075436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.088576714 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 14.25341 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001367 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765745 -1.139987 -0.433398 2 6 0 1.613842 -1.555167 0.141858 3 6 0 0.631897 -0.606421 0.667744 4 6 0 0.934229 0.819882 0.535052 5 6 0 2.180804 1.198762 -0.126232 6 6 0 3.058420 0.272895 -0.575837 7 1 0 -1.201774 -0.463963 1.803907 8 1 0 3.505278 -1.848506 -0.806797 9 1 0 1.384384 -2.614238 0.253174 10 6 0 -0.573564 -1.046862 1.138434 11 6 0 0.021321 1.772633 0.884679 12 1 0 2.378151 2.266276 -0.231589 13 1 0 3.995320 0.552220 -1.052691 14 1 0 0.135493 2.813943 0.608191 15 8 0 -1.424487 1.184823 -0.548028 16 16 0 -1.942320 -0.165583 -0.591482 17 8 0 -3.208271 -0.653493 -0.150853 18 1 0 -0.820749 1.596397 1.543904 19 1 0 -0.834713 -2.097108 1.158128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352839 0.000000 3 C 2.459779 1.463179 0.000000 4 C 2.851917 2.501466 1.464019 0.000000 5 C 2.430279 2.824437 2.507627 1.461094 0.000000 6 C 1.449891 2.437971 2.864910 2.458751 1.352621 7 H 4.604752 3.446857 2.161830 2.796562 4.234610 8 H 1.090108 2.136241 3.460255 3.940958 3.391643 9 H 2.133765 1.089346 2.183904 3.474949 3.913720 10 C 3.691925 2.456884 1.366994 2.474316 3.772101 11 C 4.213377 3.763264 2.465717 1.365055 2.452476 12 H 3.434179 3.914979 3.480027 2.182821 1.090703 13 H 2.181500 3.396979 3.951577 3.458735 2.137478 14 H 4.861758 4.635958 3.456711 2.149328 2.707671 15 O 4.793321 4.149088 2.985862 2.621028 3.629908 16 S 4.810439 3.887803 2.899410 3.242646 4.367842 17 O 6.000447 4.914414 3.926730 4.449900 5.698560 18 H 4.925490 4.222004 2.780331 2.168111 3.457858 19 H 4.051213 2.705906 2.147922 3.467882 4.648191 6 7 8 9 10 6 C 0.000000 7 H 4.935119 0.000000 8 H 2.180222 5.557794 0.000000 9 H 3.438778 3.703602 2.491601 0.000000 10 C 4.227504 1.085022 4.589500 2.659683 0.000000 11 C 3.688671 2.709853 5.302047 4.636958 2.892720 12 H 2.134207 4.940983 4.304964 5.004197 4.643971 13 H 1.087747 6.016857 2.462538 4.306823 5.313454 14 H 4.049982 3.736669 5.924194 5.581300 3.961027 15 O 4.574806 2.880920 5.794017 4.792134 2.923806 16 S 5.019951 2.524942 5.705691 4.216196 2.375448 17 O 6.349034 2.807675 6.850552 5.010013 2.959507 18 H 4.614424 2.111367 6.008965 4.925245 2.685577 19 H 4.876478 1.794136 4.770561 2.451685 1.082406 11 12 13 14 15 11 C 0.000000 12 H 2.654126 0.000000 13 H 4.586446 2.495483 0.000000 14 H 1.083424 2.456559 4.772021 0.000000 15 O 2.118615 3.966072 5.479889 2.534643 0.000000 16 S 3.129156 4.970908 5.998627 3.825454 1.446940 17 O 4.169973 6.303942 7.359265 4.876476 2.592111 18 H 1.083844 3.719418 5.570200 1.808971 2.215869 19 H 3.972714 5.594008 5.935982 5.036085 3.745647 16 17 18 19 16 S 0.000000 17 O 1.426479 0.000000 18 H 2.987034 3.692488 0.000000 19 H 2.831734 3.071031 3.713623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9972113 0.6882481 0.5905438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9632943600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= -0.008551 0.007192 0.006240 Rot= 0.999979 0.005703 -0.002458 0.001789 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387194419432E-02 A.U. after 19 cycles NFock= 18 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077094 0.000010569 -0.000126840 2 6 -0.000058464 -0.000052132 -0.000015932 3 6 0.000396902 0.000075435 0.000123827 4 6 0.000499615 -0.000083285 0.000226624 5 6 0.000121591 0.000082661 0.000058608 6 6 0.000091462 -0.000132704 -0.000126435 7 1 0.000085297 -0.000061419 -0.000010651 8 1 -0.000001032 -0.000001233 -0.000015351 9 1 0.000002166 -0.000007204 -0.000012724 10 6 0.000561998 -0.000331379 0.001386496 11 6 0.000925783 0.000641352 0.001427403 12 1 0.000023244 0.000002313 -0.000009248 13 1 -0.000001244 -0.000012375 -0.000024909 14 1 0.000194915 0.000048591 0.000246951 15 8 -0.001255437 0.000176714 -0.001515069 16 16 -0.001757928 0.000017613 -0.001589449 17 8 -0.000163063 -0.000421000 -0.000109075 18 1 0.000167319 0.000085434 -0.000069401 19 1 0.000089782 -0.000037953 0.000155176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757928 RMS 0.000532446 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 = 0.000003243 at pt 18 Maximum DWI gradient std dev = 0.077004231 at pt 18 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 = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 0.26905 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765595 -1.141082 -0.434511 2 6 0 1.614712 -1.555881 0.140808 3 6 0 0.632711 -0.607222 0.670858 4 6 0 0.936533 0.822454 0.538637 5 6 0 2.183881 1.199041 -0.126279 6 6 0 3.059033 0.272953 -0.577100 7 1 0 -1.201327 -0.461649 1.803528 8 1 0 3.505061 -1.849011 -0.809017 9 1 0 1.384454 -2.614915 0.251493 10 6 0 -0.563274 -1.050143 1.153236 11 6 0 0.036515 1.777740 0.899892 12 1 0 2.381387 2.266517 -0.232182 13 1 0 3.995423 0.550768 -1.055988 14 1 0 0.157637 2.821094 0.635299 15 8 0 -1.436339 1.183310 -0.560647 16 16 0 -1.949200 -0.163995 -0.598127 17 8 0 -3.209717 -0.657210 -0.151841 18 1 0 -0.819486 1.599461 1.539488 19 1 0 -0.825499 -2.099911 1.174566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351881 0.000000 3 C 2.460903 1.464661 0.000000 4 C 2.854463 2.504930 1.467571 0.000000 5 C 2.430962 2.825754 2.510806 1.462808 0.000000 6 C 1.451183 2.438460 2.866905 2.460046 1.351580 7 H 4.605097 3.448486 2.160516 2.796304 4.235762 8 H 1.090059 2.135769 3.461569 3.943378 3.391499 9 H 2.133152 1.089415 2.184449 3.478304 3.915107 10 C 3.689252 2.454466 1.363542 2.476646 3.773970 11 C 4.212841 3.765626 2.468998 1.361289 2.449306 12 H 3.435154 3.916329 3.483063 2.183364 1.090746 13 H 2.181987 3.396774 3.953577 3.460267 2.136890 14 H 4.862590 4.639558 3.461259 2.147227 2.704944 15 O 4.803640 4.159822 3.000596 2.639917 3.646219 16 S 4.817755 3.896773 2.910849 3.254653 4.377541 17 O 6.001533 4.916134 3.929833 4.456182 5.704141 18 H 4.925450 4.223483 2.780800 2.165421 3.457648 19 H 4.050240 2.705413 2.146676 3.471222 4.650984 6 7 8 9 10 6 C 0.000000 7 H 4.935351 0.000000 8 H 2.180701 5.558799 0.000000 9 H 3.439558 3.705622 2.491639 0.000000 10 C 4.226790 1.084582 4.586935 2.656181 0.000000 11 C 3.685309 2.713608 5.301368 4.640343 2.901870 12 H 2.133652 4.941947 4.304991 5.005616 4.646573 13 H 1.087815 6.017311 2.461786 4.306764 5.312749 14 H 4.047349 3.740045 5.924624 5.585927 3.971706 15 O 4.586653 2.889713 5.802938 4.800308 2.947533 16 S 5.027301 2.532955 5.712505 4.223993 2.402774 17 O 6.351636 2.809865 6.851315 5.010160 2.976791 18 H 4.613294 2.112745 6.009088 4.927195 2.689840 19 H 4.877336 1.794643 4.769833 2.449733 1.082233 11 12 13 14 15 11 C 0.000000 12 H 2.649324 0.000000 13 H 4.582998 2.495508 0.000000 14 H 1.083175 2.450540 4.769007 0.000000 15 O 2.157736 3.981992 5.490856 2.579415 0.000000 16 S 3.155545 4.979486 6.004920 3.856275 1.442103 17 O 4.192034 6.309919 7.361436 4.904820 2.588340 18 H 1.083330 3.718786 5.569524 1.806852 2.228061 19 H 3.981795 5.597209 5.936561 5.047143 3.763459 16 17 18 19 16 S 0.000000 17 O 1.425250 0.000000 18 H 2.992562 3.696804 0.000000 19 H 2.855331 3.086298 3.717332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9827377 0.6853367 0.5889873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5798585056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000381 0.000088 0.000333 Rot= 1.000000 -0.000048 -0.000036 0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422914583589E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043056 -0.000073635 -0.000188980 2 6 0.000024842 -0.000080281 -0.000082954 3 6 0.000355332 0.000024714 0.000341857 4 6 0.000535654 0.000118900 0.000424948 5 6 0.000334356 0.000066977 0.000064588 6 6 0.000118508 -0.000098949 -0.000190271 7 1 0.000064750 -0.000027664 -0.000000383 8 1 -0.000004353 -0.000005052 -0.000028510 9 1 -0.000000301 -0.000007866 -0.000022762 10 6 0.001166192 -0.000418680 0.002060359 11 6 0.001748988 0.000800176 0.002080771 12 1 0.000038770 0.000001866 -0.000008953 13 1 -0.000001275 -0.000018378 -0.000039308 14 1 0.000285457 0.000051630 0.000367430 15 8 -0.002051671 -0.000007589 -0.002301088 16 16 -0.002652311 0.000339141 -0.002451702 17 8 -0.000259350 -0.000712866 -0.000188388 18 1 0.000127987 0.000086225 -0.000061191 19 1 0.000125369 -0.000038671 0.000224537 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652311 RMS 0.000820486 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 = 0.000002060 at pt 14 Maximum DWI gradient std dev = 0.038972085 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 0.53810 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765479 -1.142137 -0.435821 2 6 0 1.615531 -1.556465 0.139848 3 6 0 0.633910 -0.607750 0.674017 4 6 0 0.939226 0.824775 0.542269 5 6 0 2.187119 1.199235 -0.126041 6 6 0 3.059770 0.272816 -0.578447 7 1 0 -1.199950 -0.459392 1.804387 8 1 0 3.504571 -1.849656 -0.811696 9 1 0 1.384315 -2.615442 0.249647 10 6 0 -0.553156 -1.052894 1.168099 11 6 0 0.051213 1.782560 0.914873 12 1 0 2.384906 2.266637 -0.232527 13 1 0 3.995505 0.549241 -1.059555 14 1 0 0.180606 2.827980 0.663541 15 8 0 -1.448004 1.182296 -0.573201 16 16 0 -1.956354 -0.162498 -0.604917 17 8 0 -3.211284 -0.661377 -0.152885 18 1 0 -0.817242 1.602942 1.536378 19 1 0 -0.815631 -2.102372 1.192251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351089 0.000000 3 C 2.461888 1.465939 0.000000 4 C 2.856676 2.507914 1.470613 0.000000 5 C 2.431560 2.826887 2.513514 1.464273 0.000000 6 C 1.452254 2.438861 2.868599 2.461172 1.350720 7 H 4.605355 3.449811 2.159349 2.796087 4.236725 8 H 1.090011 2.135385 3.462711 3.945477 3.391392 9 H 2.132629 1.089473 2.184954 3.481210 3.916299 10 C 3.686985 2.452364 1.360660 2.478812 3.775711 11 C 4.212536 3.767870 2.472070 1.358217 2.446603 12 H 3.435972 3.917488 3.485673 2.183865 1.090782 13 H 2.182377 3.396592 3.955278 3.461589 2.136398 14 H 4.863331 4.642910 3.465521 2.145470 2.702285 15 O 4.814073 4.170671 3.015657 2.659128 3.662562 16 S 4.825349 3.905917 2.922908 3.267282 4.387712 17 O 6.002739 4.917827 3.933466 4.463028 5.710110 18 H 4.925537 4.224990 2.781487 2.163095 3.457283 19 H 4.049323 2.704832 2.145607 3.474218 4.653495 6 7 8 9 10 6 C 0.000000 7 H 4.935508 0.000000 8 H 2.181087 5.559608 0.000000 9 H 3.440193 3.707317 2.491659 0.000000 10 C 4.226247 1.084182 4.584710 2.653093 0.000000 11 C 3.682492 2.717166 5.300916 4.643502 2.910187 12 H 2.133173 4.942817 4.304992 5.006833 4.649005 13 H 1.087877 6.017662 2.461129 4.306686 5.312212 14 H 4.044871 3.743565 5.924976 5.590265 3.981729 15 O 4.598610 2.899930 5.811852 4.808527 2.971356 16 S 5.035048 2.542645 5.719351 4.231701 2.430095 17 O 6.354521 2.813748 6.851916 5.009984 2.993983 18 H 4.612260 2.114596 6.009322 4.929229 2.694223 19 H 4.878076 1.794936 4.769048 2.447755 1.082072 11 12 13 14 15 11 C 0.000000 12 H 2.645180 0.000000 13 H 4.580052 2.495487 0.000000 14 H 1.082965 2.444786 4.766042 0.000000 15 O 2.195981 3.997881 5.501735 2.624915 0.000000 16 S 3.181720 4.988578 6.011480 3.888257 1.438018 17 O 4.213884 6.316403 7.363793 4.934276 2.585527 18 H 1.082934 3.717965 5.568814 1.805066 2.241679 19 H 3.990120 5.600149 5.937063 5.057706 3.782296 16 17 18 19 16 S 0.000000 17 O 1.424100 0.000000 18 H 2.999917 3.702997 0.000000 19 H 2.879962 3.102421 3.721261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9683244 0.6823347 0.5873887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1900221658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000414 0.000091 0.000380 Rot= 1.000000 -0.000052 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470581108237E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.42D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030794 -0.000112273 -0.000255519 2 6 0.000060533 -0.000075423 -0.000105115 3 6 0.000398043 0.000033295 0.000458413 4 6 0.000628057 0.000191053 0.000558019 5 6 0.000472240 0.000048067 0.000111305 6 6 0.000153612 -0.000112944 -0.000240000 7 1 0.000072195 -0.000012506 0.000022566 8 1 -0.000009171 -0.000008823 -0.000040927 9 1 -0.000002801 -0.000006224 -0.000026884 10 6 0.001457314 -0.000392224 0.002443828 11 6 0.002116015 0.000855920 0.002419128 12 1 0.000051443 0.000000195 -0.000003558 13 1 -0.000001455 -0.000022737 -0.000050758 14 1 0.000329252 0.000044461 0.000427131 15 8 -0.002433142 0.000009663 -0.002718805 16 16 -0.003263265 0.000468138 -0.002995253 17 8 -0.000340282 -0.000961442 -0.000234226 18 1 0.000128488 0.000088625 -0.000042112 19 1 0.000152130 -0.000034821 0.000272766 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263265 RMS 0.000987056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001376 at pt 14 Maximum DWI gradient std dev = 0.021718697 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 0.80717 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765370 -1.143173 -0.437399 2 6 0 1.616320 -1.556903 0.138985 3 6 0 0.635538 -0.607991 0.677298 4 6 0 0.942402 0.826872 0.546078 5 6 0 2.190606 1.199328 -0.125450 6 6 0 3.060654 0.272475 -0.579911 7 1 0 -1.197506 -0.457027 1.806616 8 1 0 3.503752 -1.850473 -0.814946 9 1 0 1.384004 -2.615794 0.247769 10 6 0 -0.543182 -1.055001 1.183023 11 6 0 0.065372 1.786999 0.929571 12 1 0 2.388860 2.266625 -0.232404 13 1 0 3.995584 0.547611 -1.063438 14 1 0 0.203605 2.834309 0.691976 15 8 0 -1.459472 1.181761 -0.585665 16 16 0 -1.963857 -0.161040 -0.611898 17 8 0 -3.212970 -0.666084 -0.153979 18 1 0 -0.813869 1.606591 1.534852 19 1 0 -0.805252 -2.104330 1.210969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350447 0.000000 3 C 2.462753 1.467020 0.000000 4 C 2.858587 2.510433 1.473166 0.000000 5 C 2.432073 2.827816 2.515760 1.465499 0.000000 6 C 1.453121 2.439167 2.870015 2.462153 1.350028 7 H 4.605516 3.450845 2.158285 2.795810 4.237416 8 H 1.089965 2.135081 3.463699 3.947287 3.391319 9 H 2.132191 1.089520 2.185400 3.483670 3.917277 10 C 3.685112 2.450585 1.358291 2.480746 3.777261 11 C 4.212423 3.769901 2.474815 1.355763 2.444391 12 H 3.436642 3.918433 3.487853 2.184300 1.090810 13 H 2.182683 3.396425 3.956702 3.462723 2.136001 14 H 4.864000 4.645892 3.469325 2.144041 2.699912 15 O 4.824582 4.181614 3.031065 2.678766 3.679019 16 S 4.833283 3.915345 2.935753 3.280735 4.398500 17 O 6.004039 4.919494 3.937691 4.470583 5.716574 18 H 4.925639 4.226341 2.782185 2.161046 3.456781 19 H 4.048490 2.704225 2.144693 3.476826 4.655678 6 7 8 9 10 6 C 0.000000 7 H 4.935545 0.000000 8 H 2.181395 5.560225 0.000000 9 H 3.440684 3.708702 2.491668 0.000000 10 C 4.225844 1.083780 4.582830 2.650438 0.000000 11 C 3.680222 2.720243 5.300661 4.646315 2.917454 12 H 2.132769 4.943471 4.304978 5.007826 4.651183 13 H 1.087931 6.017864 2.460580 4.306593 5.311812 14 H 4.042700 3.746789 5.925282 5.594130 3.990683 15 O 4.610680 2.911574 5.820705 4.816783 2.995154 16 S 5.043279 2.554234 5.726269 4.239460 2.457483 17 O 6.357725 2.819527 6.852299 5.009485 3.011079 18 H 4.611292 2.116496 6.009550 4.931102 2.698356 19 H 4.878696 1.795067 4.768258 2.445852 1.081921 11 12 13 14 15 11 C 0.000000 12 H 2.641747 0.000000 13 H 4.577635 2.495434 0.000000 14 H 1.082783 2.439690 4.763357 0.000000 15 O 2.233250 4.013899 5.512536 2.670038 0.000000 16 S 3.207609 4.998372 6.018389 3.920471 1.434645 17 O 4.235472 6.323562 7.366371 4.964008 2.583726 18 H 1.082578 3.717030 5.568068 1.803603 2.256962 19 H 3.997451 5.602761 5.937486 5.067277 3.801880 16 17 18 19 16 S 0.000000 17 O 1.423040 0.000000 18 H 3.009240 3.711185 0.000000 19 H 2.905441 3.119093 3.725038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9540217 0.6792265 0.5857441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7945685735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000442 0.000092 0.000421 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524164529617E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016706 -0.000134585 -0.000314933 2 6 0.000079422 -0.000057419 -0.000106811 3 6 0.000442699 0.000056427 0.000536789 4 6 0.000704011 0.000220840 0.000643696 5 6 0.000571652 0.000025271 0.000167949 6 6 0.000182026 -0.000131777 -0.000272225 7 1 0.000079330 0.000001410 0.000045733 8 1 -0.000014992 -0.000012080 -0.000052091 9 1 -0.000005616 -0.000003640 -0.000028299 10 6 0.001586377 -0.000301366 0.002595517 11 6 0.002242853 0.000823868 0.002521366 12 1 0.000061550 -0.000001760 0.000004396 13 1 -0.000001381 -0.000025570 -0.000058020 14 1 0.000341426 0.000033829 0.000445111 15 8 -0.002579868 0.000054506 -0.002875773 16 16 -0.003614982 0.000539759 -0.003270451 17 8 -0.000384379 -0.001147270 -0.000264217 18 1 0.000127480 0.000085374 -0.000015461 19 1 0.000165688 -0.000025818 0.000297723 ------------------------------------------------------------------- Cartesian Forces: Max 0.003614982 RMS 0.001063508 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 = 0.000000924 at pt 33 Maximum DWI gradient std dev = 0.015047011 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 1.07627 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765226 -1.144211 -0.439265 2 6 0 1.617084 -1.557206 0.138224 3 6 0 0.637571 -0.607967 0.680760 4 6 0 0.946049 0.828797 0.550096 5 6 0 2.194380 1.199327 -0.124504 6 6 0 3.061679 0.271950 -0.581482 7 1 0 -1.194130 -0.454402 1.810016 8 1 0 3.502558 -1.851462 -0.818823 9 1 0 1.383525 -2.615978 0.245905 10 6 0 -0.533342 -1.056433 1.197922 11 6 0 0.079048 1.791042 0.943961 12 1 0 2.393311 2.266492 -0.231729 13 1 0 3.995688 0.545864 -1.067583 14 1 0 0.226241 2.839991 0.720104 15 8 0 -1.470804 1.181598 -0.598012 16 16 0 -1.971685 -0.159585 -0.619035 17 8 0 -3.214730 -0.671323 -0.155140 18 1 0 -0.809485 1.610239 1.534829 19 1 0 -0.794577 -2.105695 1.230386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349923 0.000000 3 C 2.463520 1.467939 0.000000 4 C 2.860246 2.512556 1.475304 0.000000 5 C 2.432512 2.828564 2.517621 1.466529 0.000000 6 C 1.453830 2.439394 2.871203 2.463014 1.349469 7 H 4.605606 3.451664 2.157297 2.795418 4.237828 8 H 1.089920 2.134839 3.464560 3.948856 3.391272 9 H 2.131820 1.089561 2.185784 3.485741 3.918066 10 C 3.683564 2.449094 1.356325 2.482412 3.778589 11 C 4.212431 3.771675 2.477189 1.353785 2.442616 12 H 3.437192 3.919192 3.489667 2.184671 1.090831 13 H 2.182927 3.396268 3.957900 3.463703 2.135679 14 H 4.864612 4.648480 3.472629 2.142878 2.697909 15 O 4.835137 4.192630 3.046809 2.698851 3.695687 16 S 4.841501 3.925054 2.949361 3.294986 4.409909 17 O 6.005350 4.921105 3.942457 4.478817 5.723526 18 H 4.925709 4.227464 2.782776 2.159224 3.456218 19 H 4.047763 2.703657 2.143905 3.479054 4.657549 6 7 8 9 10 6 C 0.000000 7 H 4.935459 0.000000 8 H 2.181647 5.560705 0.000000 9 H 3.441060 3.709872 2.491673 0.000000 10 C 4.225524 1.083393 4.581246 2.648187 0.000000 11 C 3.678410 2.722692 5.300534 4.648738 2.923634 12 H 2.132426 4.943857 4.304957 5.008624 4.653068 13 H 1.087978 6.017916 2.460128 4.306494 5.311495 14 H 4.040875 3.749451 5.925561 5.597478 3.998424 15 O 4.622892 2.924320 5.829455 4.825036 3.018775 16 S 5.051968 2.567450 5.733210 4.247284 2.484855 17 O 6.361198 2.826962 6.852384 5.008639 3.028024 18 H 4.610390 2.118118 6.009723 4.932699 2.702018 19 H 4.879218 1.795099 4.767521 2.444119 1.081780 11 12 13 14 15 11 C 0.000000 12 H 2.638961 0.000000 13 H 4.575680 2.495361 0.000000 14 H 1.082622 2.435381 4.761048 0.000000 15 O 2.269614 4.030205 5.523332 2.714343 0.000000 16 S 3.233173 5.008897 6.025644 3.952420 1.431815 17 O 4.256788 6.331410 7.369140 4.993562 2.582776 18 H 1.082269 3.716087 5.567327 1.802441 2.273783 19 H 4.003726 5.605037 5.937850 5.075654 3.821861 16 17 18 19 16 S 0.000000 17 O 1.422054 0.000000 18 H 3.020284 3.721118 0.000000 19 H 2.931431 3.135960 3.728414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9399126 0.6760252 0.5840613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3964533046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000461 0.000092 0.000451 Rot= 1.000000 -0.000055 -0.000054 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579697977491E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.74D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000735 -0.000146524 -0.000365911 2 6 0.000087304 -0.000035794 -0.000096069 3 6 0.000483895 0.000084166 0.000588896 4 6 0.000762979 0.000226389 0.000695451 5 6 0.000641716 0.000003954 0.000224266 6 6 0.000203344 -0.000150155 -0.000289774 7 1 0.000085360 0.000013371 0.000064395 8 1 -0.000021177 -0.000014608 -0.000061766 9 1 -0.000008221 -0.000000890 -0.000027633 10 6 0.001607266 -0.000183566 0.002593577 11 6 0.002223459 0.000747604 0.002477822 12 1 0.000069634 -0.000003585 0.000013501 13 1 -0.000000938 -0.000027380 -0.000061626 14 1 0.000331839 0.000022131 0.000434277 15 8 -0.002586772 0.000102203 -0.002865011 16 16 -0.003775955 0.000574130 -0.003355298 17 8 -0.000398058 -0.001275876 -0.000284117 18 1 0.000126579 0.000078735 0.000010901 19 1 0.000168480 -0.000014303 0.000304119 ------------------------------------------------------------------- Cartesian Forces: Max 0.003775955 RMS 0.001080661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011736433 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 1.34537 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765010 -1.145265 -0.441440 2 6 0 1.617827 -1.557390 0.137571 3 6 0 0.639998 -0.607698 0.684449 4 6 0 0.950164 0.830590 0.554346 5 6 0 2.198474 1.199241 -0.123200 6 6 0 3.062841 0.271256 -0.583150 7 1 0 -1.189935 -0.451410 1.814414 8 1 0 3.500947 -1.852621 -0.823377 9 1 0 1.382883 -2.616005 0.244100 10 6 0 -0.523638 -1.057184 1.212721 11 6 0 0.092294 1.794696 0.958017 12 1 0 2.398316 2.266250 -0.230434 13 1 0 3.995843 0.543983 -1.071937 14 1 0 0.248215 2.844995 0.747506 15 8 0 -1.482066 1.181731 -0.610215 16 16 0 -1.979815 -0.158114 -0.626295 17 8 0 -3.216527 -0.677081 -0.156380 18 1 0 -0.804185 1.613768 1.536223 19 1 0 -0.783809 -2.106407 1.250182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349492 0.000000 3 C 2.464199 1.468720 0.000000 4 C 2.861688 2.514343 1.477093 0.000000 5 C 2.432889 2.829163 2.519161 1.467395 0.000000 6 C 1.454412 2.439559 2.872200 2.463768 1.349015 7 H 4.605638 3.452321 2.156364 2.794874 4.237961 8 H 1.089877 2.134648 3.465313 3.950219 3.391246 9 H 2.131506 1.089594 2.186111 3.487480 3.918699 10 C 3.682284 2.447862 1.354680 2.483796 3.779687 11 C 4.212512 3.773176 2.479177 1.352181 2.441227 12 H 3.437647 3.919797 3.491170 2.184981 1.090845 13 H 2.183125 3.396121 3.958908 3.464549 2.135417 14 H 4.865185 4.650683 3.475423 2.141932 2.696321 15 O 4.845725 4.203725 3.062902 2.719420 3.712663 16 S 4.849949 3.935034 2.963714 3.310019 4.421947 17 O 6.006600 4.922634 3.947733 4.487708 5.730962 18 H 4.925704 4.228310 2.783181 2.157589 3.455644 19 H 4.047160 2.703180 2.143224 3.480920 4.659131 6 7 8 9 10 6 C 0.000000 7 H 4.935247 0.000000 8 H 2.181856 5.561089 0.000000 9 H 3.441348 3.710896 2.491678 0.000000 10 C 4.225250 1.083027 4.579924 2.646313 0.000000 11 C 3.676985 2.724430 5.300490 4.650761 2.928731 12 H 2.132136 4.943949 4.304936 5.009262 4.654646 13 H 1.088019 6.017818 2.459759 4.306395 5.311225 14 H 4.039419 3.751381 5.925836 5.600305 4.004895 15 O 4.635287 2.937910 5.838077 4.833279 3.042108 16 S 5.061087 2.582052 5.740117 4.255180 2.512122 17 O 6.364900 2.835847 6.852097 5.007433 3.044761 18 H 4.609552 2.119234 6.009802 4.933946 2.705058 19 H 4.879663 1.795080 4.766885 2.442631 1.081648 11 12 13 14 15 11 C 0.000000 12 H 2.636763 0.000000 13 H 4.574133 2.495280 0.000000 14 H 1.082476 2.431923 4.759175 0.000000 15 O 2.305144 4.046948 5.534203 2.757486 0.000000 16 S 3.258396 5.020187 6.033243 3.983731 1.429404 17 O 4.277834 6.339965 7.372078 5.022596 2.582539 18 H 1.082004 3.715215 5.566615 1.801539 2.292024 19 H 4.008930 5.606985 5.938172 5.082730 3.841938 16 17 18 19 16 S 0.000000 17 O 1.421129 0.000000 18 H 3.032846 3.732598 0.000000 19 H 2.957608 3.152698 3.731211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9260497 0.6727424 0.5823441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9977287439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000473 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634667069676E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021388 -0.000152178 -0.000407184 2 6 0.000088717 -0.000015632 -0.000078660 3 6 0.000517031 0.000109864 0.000622748 4 6 0.000804158 0.000219875 0.000722982 5 6 0.000689437 -0.000013901 0.000274148 6 6 0.000217481 -0.000164802 -0.000295284 7 1 0.000089102 0.000023554 0.000077670 8 1 -0.000027268 -0.000016326 -0.000069761 9 1 -0.000010366 0.000001594 -0.000025531 10 6 0.001560463 -0.000063143 0.002492551 11 6 0.002122556 0.000654229 0.002347654 12 1 0.000075967 -0.000005132 0.000022626 13 1 -0.000000188 -0.000028457 -0.000062304 14 1 0.000309033 0.000012246 0.000404787 15 8 -0.002515817 0.000141428 -0.002750332 16 16 -0.003797727 0.000583228 -0.003309475 17 8 -0.000388718 -0.001354027 -0.000297093 18 1 0.000124391 0.000070036 0.000033937 19 1 0.000163135 -0.000002454 0.000296522 ------------------------------------------------------------------- Cartesian Forces: Max 0.003797727 RMS 0.001059851 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= -0.0000086240 Current lowest Hessian eigenvalue = 0.0000444751 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009877950 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 1.61447 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764688 -1.146345 -0.443936 2 6 0 1.618553 -1.557469 0.137032 3 6 0 0.642809 -0.607207 0.688402 4 6 0 0.954746 0.832284 0.558847 5 6 0 2.202913 1.199080 -0.121538 6 6 0 3.064137 0.270405 -0.584900 7 1 0 -1.185026 -0.447990 1.819653 8 1 0 3.498880 -1.853944 -0.828652 9 1 0 1.382088 -2.615892 0.242392 10 6 0 -0.514083 -1.057265 1.227344 11 6 0 0.105159 1.797992 0.971712 12 1 0 2.403923 2.265909 -0.228471 13 1 0 3.996073 0.541955 -1.076449 14 1 0 0.269325 2.849352 0.773845 15 8 0 -1.493327 1.182106 -0.622245 16 16 0 -1.988217 -0.156620 -0.633647 17 8 0 -3.218329 -0.683337 -0.157710 18 1 0 -0.798054 1.617110 1.538925 19 1 0 -0.773134 -2.106437 1.270050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349137 0.000000 3 C 2.464798 1.469381 0.000000 4 C 2.862941 2.515847 1.478588 0.000000 5 C 2.433218 2.829646 2.520436 1.468122 0.000000 6 C 1.454895 2.439676 2.873035 2.464426 1.348648 7 H 4.605624 3.452855 2.155472 2.794164 4.237828 8 H 1.089835 2.134496 3.465969 3.951403 3.391239 9 H 2.131243 1.089622 2.186384 3.488937 3.919210 10 C 3.681229 2.446859 1.353296 2.484903 3.780561 11 C 4.212633 3.774410 2.480789 1.350870 2.440177 12 H 3.438030 3.920282 3.492416 2.185237 1.090854 13 H 2.183286 3.395985 3.959754 3.465278 2.135203 14 H 4.865739 4.652528 3.477728 2.141166 2.695156 15 O 4.856353 4.214922 3.079370 2.740514 3.730038 16 S 4.858564 3.945264 2.978782 3.325809 4.434608 17 O 6.007727 4.924063 3.953491 4.497234 5.738873 18 H 4.925602 4.228859 2.783355 2.156111 3.455096 19 H 4.046691 2.702825 2.142639 3.482450 4.660452 6 7 8 9 10 6 C 0.000000 7 H 4.934911 0.000000 8 H 2.182034 5.561402 0.000000 9 H 3.441571 3.711823 2.491687 0.000000 10 C 4.224996 1.082687 4.578830 2.644789 0.000000 11 C 3.675883 2.725438 5.300499 4.652400 2.932798 12 H 2.131892 4.943744 4.304920 5.009774 4.655925 13 H 1.088055 6.017573 2.459458 4.306304 5.310976 14 H 4.038333 3.752508 5.926130 5.602640 4.010118 15 O 4.647911 2.952139 5.846566 4.841529 3.065075 16 S 5.070602 2.597825 5.746926 4.263146 2.539197 17 O 6.368791 2.845993 6.851377 5.005865 3.061233 18 H 4.608771 2.119715 6.009765 4.934808 2.707399 19 H 4.880048 1.795039 4.766383 2.441436 1.081524 11 12 13 14 15 11 C 0.000000 12 H 2.635090 0.000000 13 H 4.572943 2.495201 0.000000 14 H 1.082340 2.429310 4.757764 0.000000 15 O 2.339909 4.064264 5.545233 2.799236 0.000000 16 S 3.283277 5.032266 6.041176 4.014150 1.427317 17 O 4.298623 6.349234 7.375162 5.050883 2.582886 18 H 1.081778 3.714469 5.565950 1.800852 2.311556 19 H 4.013100 5.608624 5.938466 5.088496 3.861861 16 17 18 19 16 S 0.000000 17 O 1.420254 0.000000 18 H 3.046749 3.745445 0.000000 19 H 2.983668 3.169020 3.733326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9124648 0.6693901 0.5805949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5998347215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687547002917E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043647 -0.000153787 -0.000438018 2 6 0.000086454 0.000001024 -0.000058343 3 6 0.000540402 0.000130653 0.000642253 4 6 0.000828485 0.000207817 0.000732715 5 6 0.000719365 -0.000027962 0.000314941 6 6 0.000225082 -0.000174821 -0.000291422 7 1 0.000090390 0.000031796 0.000085935 8 1 -0.000032920 -0.000017236 -0.000075910 9 1 -0.000011973 0.000003641 -0.000022564 10 6 0.001473208 0.000045350 0.002332035 11 6 0.001980841 0.000560954 0.002170494 12 1 0.000080689 -0.000006416 0.000030973 13 1 0.000000716 -0.000028975 -0.000060837 14 1 0.000279786 0.000005445 0.000365086 15 8 -0.002405481 0.000170428 -0.002575568 16 16 -0.003720604 0.000572675 -0.003178547 17 8 -0.000363815 -0.001389548 -0.000304728 18 1 0.000120722 0.000060756 0.000052213 19 1 0.000152300 0.000008207 0.000279292 ------------------------------------------------------------------- Cartesian Forces: Max 0.003720604 RMS 0.001015749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008537942 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 1.88357 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764232 -1.147459 -0.446757 2 6 0 1.619263 -1.557460 0.136615 3 6 0 0.645990 -0.606513 0.692643 4 6 0 0.959785 0.833906 0.563611 5 6 0 2.207713 1.198853 -0.119521 6 6 0 3.065561 0.269407 -0.586716 7 1 0 -1.179499 -0.444123 1.825593 8 1 0 3.496331 -1.855422 -0.834666 9 1 0 1.381151 -2.615653 0.240812 10 6 0 -0.504692 -1.056712 1.241720 11 6 0 0.117692 1.800979 0.985021 12 1 0 2.410164 2.265477 -0.225812 13 1 0 3.996394 0.539769 -1.081071 14 1 0 0.289470 2.853132 0.798880 15 8 0 -1.504656 1.182687 -0.634075 16 16 0 -1.996856 -0.155110 -0.641061 17 8 0 -3.220107 -0.690061 -0.159139 18 1 0 -0.791179 1.620249 1.542803 19 1 0 -0.762708 -2.105790 1.289709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348843 0.000000 3 C 2.465320 1.469941 0.000000 4 C 2.864032 2.517116 1.479839 0.000000 5 C 2.433512 2.830043 2.521495 1.468735 0.000000 6 C 1.455300 2.439760 2.873729 2.464996 1.348349 7 H 4.605570 3.453294 2.154614 2.793295 4.237458 8 H 1.089795 2.134374 3.466538 3.952434 3.391248 9 H 2.131022 1.089645 2.186609 3.490159 3.919631 10 C 3.680360 2.446056 1.352122 2.485752 3.781229 11 C 4.212772 3.775397 2.482056 1.349791 2.439417 12 H 3.438360 3.920680 3.493450 2.185448 1.090858 13 H 2.183419 3.395863 3.960458 3.465904 2.135030 14 H 4.866291 4.654059 3.479588 2.140548 2.694393 15 O 4.867040 4.226256 3.096239 2.762168 3.747895 16 S 4.867286 3.955715 2.994523 3.342322 4.447878 17 O 6.008681 4.925378 3.959700 4.507365 5.747243 18 H 4.925394 4.229117 2.783289 2.154768 3.454599 19 H 4.046359 2.702606 2.142138 3.483679 4.661545 6 7 8 9 10 6 C 0.000000 7 H 4.934460 0.000000 8 H 2.182187 5.561666 0.000000 9 H 3.441745 3.712681 2.491704 0.000000 10 C 4.224745 1.082377 4.577936 2.643580 0.000000 11 C 3.675051 2.725757 5.300540 4.653688 2.935925 12 H 2.131688 4.943266 4.304913 5.010193 4.656928 13 H 1.088087 6.017193 2.459211 4.306223 5.310733 14 H 4.037597 3.752853 5.926458 5.604535 4.014185 15 O 4.660816 2.966852 5.854931 4.849814 3.087628 16 S 5.080475 2.614572 5.753577 4.271171 2.565990 17 O 6.372834 2.857224 6.850178 5.003942 3.077388 18 H 4.608044 2.119527 6.009608 4.935288 2.709031 19 H 4.880387 1.795000 4.766033 2.440548 1.081407 11 12 13 14 15 11 C 0.000000 12 H 2.633875 0.000000 13 H 4.572058 2.495129 0.000000 14 H 1.082212 2.427483 4.756801 0.000000 15 O 2.373978 4.082270 5.556501 2.839479 0.000000 16 S 3.307830 5.045146 6.049422 4.043543 1.425485 17 O 4.319177 6.359214 7.378369 5.078302 2.583703 18 H 1.081588 3.713881 5.565340 1.800340 2.332232 19 H 4.016315 5.609982 5.938740 5.093025 3.881432 16 17 18 19 16 S 0.000000 17 O 1.419424 0.000000 18 H 3.061832 3.759499 0.000000 19 H 3.009344 3.184692 3.734734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8991747 0.6659804 0.5788144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2037307917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000064 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737484013376E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065544 -0.000152582 -0.000457967 2 6 0.000082183 0.000013852 -0.000037820 3 6 0.000553420 0.000145812 0.000649269 4 6 0.000837556 0.000193718 0.000728946 5 6 0.000734806 -0.000038747 0.000345874 6 6 0.000227154 -0.000180407 -0.000280644 7 1 0.000089521 0.000037929 0.000090019 8 1 -0.000037873 -0.000017413 -0.000080081 9 1 -0.000013068 0.000005232 -0.000019203 10 6 0.001364099 0.000134516 0.002140333 11 6 0.001823842 0.000477598 0.001972886 12 1 0.000083900 -0.000007517 0.000038051 13 1 0.000001634 -0.000029048 -0.000057936 14 1 0.000248923 0.000001728 0.000321571 15 8 -0.002279175 0.000190511 -0.002370535 16 16 -0.003575919 0.000546355 -0.002996435 17 8 -0.000329595 -0.001390476 -0.000307869 18 1 0.000115828 0.000052102 0.000065309 19 1 0.000138308 0.000016838 0.000256236 ------------------------------------------------------------------- Cartesian Forces: Max 0.003575919 RMS 0.000958409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007512584 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 2.15268 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763625 -1.148611 -0.449893 2 6 0 1.619957 -1.557377 0.136323 3 6 0 0.649520 -0.605634 0.697175 4 6 0 0.965265 0.835480 0.568640 5 6 0 2.212883 1.198566 -0.117155 6 6 0 3.067105 0.268271 -0.588584 7 1 0 -1.173448 -0.439829 1.832114 8 1 0 3.493289 -1.857043 -0.841410 9 1 0 1.380080 -2.615302 0.239383 10 6 0 -0.495486 -1.055576 1.255785 11 6 0 0.129948 1.803719 0.997921 12 1 0 2.417058 2.264959 -0.222451 13 1 0 3.996818 0.537418 -1.085764 14 1 0 0.308642 2.856431 0.822467 15 8 0 -1.516123 1.183449 -0.645678 16 16 0 -2.005693 -0.153595 -0.648510 17 8 0 -3.221840 -0.697215 -0.160671 18 1 0 -0.783643 1.623212 1.547704 19 1 0 -0.752652 -2.104501 1.308924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465771 1.470414 0.000000 4 C 2.864983 2.518191 1.480887 0.000000 5 C 2.433778 2.830377 2.522375 1.469251 0.000000 6 C 1.455641 2.439819 2.874300 2.465487 1.348106 7 H 4.605483 3.453655 2.153785 2.792288 4.236889 8 H 1.089758 2.134277 3.467029 3.953332 3.391273 9 H 2.130840 1.089664 2.186792 3.491186 3.919984 10 C 3.679646 2.445423 1.351122 2.486374 3.781717 11 C 4.212918 3.776168 2.483020 1.348897 2.438898 12 H 3.438649 3.921013 3.494311 2.185621 1.090857 13 H 2.183528 3.395752 3.961041 3.466440 2.134887 14 H 4.866848 4.655324 3.481062 2.140053 2.693983 15 O 4.877815 4.237764 3.113531 2.784409 3.766305 16 S 4.876053 3.966346 3.010873 3.359511 4.461733 17 O 6.009426 4.926569 3.966322 4.518063 5.756048 18 H 4.925089 4.229117 2.783003 2.153547 3.454164 19 H 4.046154 2.702519 2.141711 3.484645 4.662441 6 7 8 9 10 6 C 0.000000 7 H 4.933910 0.000000 8 H 2.182318 5.561894 0.000000 9 H 3.441886 3.713486 2.491731 0.000000 10 C 4.224490 1.082097 4.577215 2.642643 0.000000 11 C 3.674438 2.725477 5.300603 4.654671 2.938236 12 H 2.131521 4.942555 4.304915 5.010546 4.657687 13 H 1.088115 6.016700 2.459003 4.306156 5.310487 14 H 4.037172 3.752507 5.926830 5.606053 4.017237 15 O 4.674055 2.981930 5.863200 4.858172 3.109742 16 S 5.090662 2.632120 5.760013 4.279230 2.592419 17 O 6.376998 2.869381 6.848472 5.001677 3.093183 18 H 4.607369 2.118720 6.009342 4.935423 2.710010 19 H 4.880689 1.794974 4.765836 2.439955 1.081297 11 12 13 14 15 11 C 0.000000 12 H 2.633044 0.000000 13 H 4.571427 2.495065 0.000000 14 H 1.082090 2.426337 4.756239 0.000000 15 O 2.407426 4.101060 5.568083 2.878209 0.000000 16 S 3.332083 5.058819 6.057955 4.071876 1.423859 17 O 4.339526 6.369887 7.381676 5.104828 2.584879 18 H 1.081431 3.713458 5.564792 1.799968 2.353899 19 H 4.018693 5.611092 5.939001 5.096454 3.900509 16 17 18 19 16 S 0.000000 17 O 1.418635 0.000000 18 H 3.077954 3.774616 0.000000 19 H 3.034418 3.199539 3.735481 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8861854 0.6625255 0.5770028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8100229708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784071785779E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085287 -0.000149340 -0.000467075 2 6 0.000076735 0.000023361 -0.000019052 3 6 0.000556193 0.000155720 0.000644838 4 6 0.000833317 0.000179442 0.000714632 5 6 0.000738373 -0.000047027 0.000367116 6 6 0.000224924 -0.000182178 -0.000264983 7 1 0.000086900 0.000041969 0.000090890 8 1 -0.000041927 -0.000016974 -0.000082190 9 1 -0.000013735 0.000006421 -0.000015821 10 6 0.001245880 0.000202019 0.001937251 11 6 0.001667125 0.000408564 0.001772424 12 1 0.000085713 -0.000008526 0.000043611 13 1 0.000002467 -0.000028766 -0.000054166 14 1 0.000219507 0.000000446 0.000278642 15 8 -0.002150473 0.000203652 -0.002155233 16 16 -0.003388072 0.000507862 -0.002787751 17 8 -0.000290804 -0.001364606 -0.000307094 18 1 0.000110147 0.000044803 0.000073534 19 1 0.000123016 0.000023156 0.000230426 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388072 RMS 0.000894680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006709993 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 2.42179 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.762859 -1.149803 -0.453322 2 6 0 1.620631 -1.557229 0.136154 3 6 0 0.653367 -0.604587 0.701983 4 6 0 0.971161 0.837024 0.573924 5 6 0 2.218421 1.198221 -0.114452 6 6 0 3.068764 0.267005 -0.590483 7 1 0 -1.166961 -0.435152 1.839107 8 1 0 3.489762 -1.858796 -0.848839 9 1 0 1.378883 -2.614851 0.238118 10 6 0 -0.486481 -1.053920 1.269487 11 6 0 0.141981 1.806282 1.010401 12 1 0 2.424607 2.264355 -0.218402 13 1 0 3.997352 0.534901 -1.090491 14 1 0 0.326908 2.859357 0.844554 15 8 0 -1.527792 1.184377 -0.657028 16 16 0 -2.014685 -0.152095 -0.655969 17 8 0 -3.223509 -0.704756 -0.162304 18 1 0 -0.775523 1.626059 1.553467 19 1 0 -0.743050 -2.102627 1.327505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466159 1.470812 0.000000 4 C 2.865815 2.519107 1.481767 0.000000 5 C 2.434022 2.830665 2.523109 1.469688 0.000000 6 C 1.455932 2.439860 2.874767 2.465909 1.347907 7 H 4.605370 3.453951 2.152987 2.791180 4.236167 8 H 1.089722 2.134198 3.467452 3.954118 3.391311 9 H 2.130691 1.089681 2.186940 3.492054 3.920287 10 C 3.679059 2.444931 1.350265 2.486805 3.782053 11 C 4.213066 3.776761 2.483733 1.348152 2.438572 12 H 3.438907 3.921300 3.495029 2.185763 1.090853 13 H 2.183618 3.395654 3.961518 3.466899 2.134770 14 H 4.867412 4.656370 3.482214 2.139657 2.693861 15 O 4.888719 4.249483 3.131255 2.807252 3.785326 16 S 4.884814 3.977108 3.027752 3.377316 4.476134 17 O 6.009938 4.927624 3.973310 4.529279 5.765259 18 H 4.924709 4.228907 2.782541 2.152437 3.453795 19 H 4.046061 2.702548 2.141351 3.485391 4.663170 6 7 8 9 10 6 C 0.000000 7 H 4.933285 0.000000 8 H 2.182434 5.562094 0.000000 9 H 3.442001 3.714239 2.491768 0.000000 10 C 4.224228 1.081847 4.576641 2.641933 0.000000 11 C 3.673999 2.724722 5.300680 4.655402 2.939872 12 H 2.131383 4.941664 4.304925 5.010849 4.658240 13 H 1.088141 6.016118 2.458827 4.306103 5.310236 14 H 4.037003 3.751609 5.927242 5.607261 4.019441 15 O 4.687678 2.997292 5.871417 4.866639 3.131415 16 S 5.101116 2.650313 5.766192 4.287291 2.618411 17 O 6.381250 2.882311 6.846251 4.999081 3.108578 18 H 4.606745 2.117405 6.008989 4.935274 2.710439 19 H 4.880959 1.794968 4.765777 2.439618 1.081194 11 12 13 14 15 11 C 0.000000 12 H 2.632522 0.000000 13 H 4.571000 2.495010 0.000000 14 H 1.081975 2.425746 4.756012 0.000000 15 O 2.440333 4.120704 5.580047 2.915514 0.000000 16 S 3.356075 5.073264 6.066742 4.099204 1.422400 17 O 4.359710 6.381221 7.385060 5.130509 2.586316 18 H 1.081302 3.713190 5.564304 1.799704 2.376400 19 H 4.020374 5.611989 5.939248 5.098955 3.919003 16 17 18 19 16 S 0.000000 17 O 1.417884 0.000000 18 H 3.094989 3.790673 0.000000 19 H 3.058725 3.213448 3.735668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8734963 0.6590374 0.5751598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4190621466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000479 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827194475636E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101566 -0.000144604 -0.000465827 2 6 0.000070430 0.000030311 -0.000003411 3 6 0.000549415 0.000161240 0.000630009 4 6 0.000817947 0.000165951 0.000691968 5 6 0.000732274 -0.000053484 0.000379246 6 6 0.000219680 -0.000180908 -0.000245996 7 1 0.000083053 0.000044109 0.000089446 8 1 -0.000044961 -0.000016064 -0.000082280 9 1 -0.000014097 0.000007289 -0.000012706 10 6 0.001127055 0.000248906 0.001736140 11 6 0.001519547 0.000354465 0.001580397 12 1 0.000086255 -0.000009500 0.000047570 13 1 0.000003182 -0.000028206 -0.000049927 14 1 0.000193166 0.000000746 0.000238995 15 8 -0.002026574 0.000211613 -0.001942713 16 16 -0.003175891 0.000460916 -0.002569812 17 8 -0.000250810 -0.001319199 -0.000302894 18 1 0.000104116 0.000039139 0.000077646 19 1 0.000107779 0.000027280 0.000204149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003175891 RMS 0.000829153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006094861 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 2.69090 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.761934 -1.151034 -0.457007 2 6 0 1.621281 -1.557023 0.136097 3 6 0 0.657493 -0.603387 0.707035 4 6 0 0.977441 0.838552 0.579441 5 6 0 2.224316 1.197820 -0.111432 6 6 0 3.070535 0.265617 -0.592395 7 1 0 -1.160117 -0.430153 1.846483 8 1 0 3.485775 -1.860667 -0.856875 9 1 0 1.377561 -2.614308 0.237011 10 6 0 -0.477694 -1.051813 1.282785 11 6 0 0.153851 1.808737 1.022461 12 1 0 2.432797 2.263663 -0.213706 13 1 0 3.998002 0.532218 -1.095217 14 1 0 0.344391 2.862013 0.865168 15 8 0 -1.539723 1.185460 -0.668105 16 16 0 -2.023791 -0.150629 -0.663417 17 8 0 -3.225098 -0.712640 -0.164034 18 1 0 -0.766887 1.628871 1.559938 19 1 0 -0.733951 -2.100237 1.345320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466492 1.471149 0.000000 4 C 2.866547 2.519893 1.482510 0.000000 5 C 2.434250 2.830916 2.523721 1.470060 0.000000 6 C 1.456181 2.439888 2.875144 2.466272 1.347744 7 H 4.605239 3.454190 2.152222 2.790011 4.235341 8 H 1.089688 2.134135 3.467816 3.954811 3.391358 9 H 2.130568 1.089694 2.187058 3.492792 3.920552 10 C 3.678575 2.444550 1.349527 2.487085 3.782268 11 C 4.213214 3.777212 2.484249 1.347526 2.438393 12 H 3.439140 3.921551 3.495632 2.185883 1.090846 13 H 2.183693 3.395566 3.961908 3.467292 2.134672 14 H 4.867978 4.657239 3.483107 2.139343 2.693957 15 O 4.899798 4.261443 3.149403 2.830694 3.805000 16 S 4.893525 3.987946 3.045064 3.395670 4.491037 17 O 6.010206 4.928534 3.980605 4.540957 5.774837 18 H 4.924278 4.228544 2.781955 2.151431 3.453487 19 H 4.046057 2.702669 2.141048 3.485960 4.663760 6 7 8 9 10 6 C 0.000000 7 H 4.932610 0.000000 8 H 2.182535 5.562268 0.000000 9 H 3.442098 3.714935 2.491812 0.000000 10 C 4.223961 1.081627 4.576186 2.641403 0.000000 11 C 3.673694 2.723629 5.300769 4.655934 2.940980 12 H 2.131268 4.940653 4.304943 5.011115 4.658629 13 H 1.088165 6.015476 2.458675 4.306062 5.309982 14 H 4.037032 3.750318 5.927684 5.608218 4.020977 15 O 4.701736 3.012882 5.879639 4.875246 3.152660 16 S 5.111797 2.669019 5.772087 4.295310 2.643908 17 O 6.385568 2.895880 6.843524 4.996164 3.123548 18 H 4.606170 2.115731 6.008576 4.934912 2.710444 19 H 4.881200 1.794983 4.765831 2.439488 1.081098 11 12 13 14 15 11 C 0.000000 12 H 2.632235 0.000000 13 H 4.570729 2.494962 0.000000 14 H 1.081867 2.425579 4.756042 0.000000 15 O 2.472788 4.141246 5.592455 2.951548 0.000000 16 S 3.379856 5.088441 6.075750 4.125636 1.421084 17 O 4.379773 6.393170 7.388501 5.155449 2.587926 18 H 1.081199 3.713051 5.563871 1.799523 2.399596 19 H 4.021506 5.612707 5.939480 5.100715 3.936871 16 17 18 19 16 S 0.000000 17 O 1.417172 0.000000 18 H 3.112834 3.807566 0.000000 19 H 3.082156 3.226359 3.735424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611032 0.6555272 0.5732853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0310285427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866917021938E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113625 -0.000138798 -0.000455230 2 6 0.000063319 0.000035395 0.000008287 3 6 0.000534328 0.000163342 0.000606170 4 6 0.000793760 0.000153680 0.000662776 5 6 0.000718405 -0.000058582 0.000383026 6 6 0.000212660 -0.000177382 -0.000224813 7 1 0.000078454 0.000044686 0.000086454 8 1 -0.000046923 -0.000014841 -0.000080517 9 1 -0.000014283 0.000007916 -0.000010065 10 6 0.001013072 0.000278194 0.001545450 11 6 0.001385432 0.000313590 0.001403520 12 1 0.000085670 -0.000010461 0.000049959 13 1 0.000003796 -0.000027445 -0.000045473 14 1 0.000170497 0.000001860 0.000203984 15 8 -0.001910680 0.000215708 -0.001741085 16 16 -0.002953637 0.000409242 -0.002354237 17 8 -0.000211795 -0.001260705 -0.000295784 18 1 0.000098088 0.000035023 0.000078621 19 1 0.000093463 0.000029576 0.000178957 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953637 RMS 0.000764816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005653562 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 2.96002 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.760862 -1.152303 -0.460900 2 6 0 1.621893 -1.556764 0.136135 3 6 0 0.661852 -0.602045 0.712285 4 6 0 0.984069 0.840076 0.585161 5 6 0 2.230551 1.197362 -0.108124 6 6 0 3.072416 0.264113 -0.594294 7 1 0 -1.152987 -0.424896 1.854168 8 1 0 3.481372 -1.862646 -0.865408 9 1 0 1.376110 -2.613678 0.236044 10 6 0 -0.469134 -1.049320 1.295655 11 6 0 0.165616 1.811146 1.034116 12 1 0 2.441597 2.262879 -0.208421 13 1 0 3.998779 0.529370 -1.099904 14 1 0 0.361238 2.864491 0.884396 15 8 0 -1.551966 1.186691 -0.678894 16 16 0 -2.032974 -0.149218 -0.670837 17 8 0 -3.226595 -0.720823 -0.165855 18 1 0 -0.757788 1.631727 1.566981 19 1 0 -0.725373 -2.097405 1.362288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348069 0.000000 3 C 2.466777 1.471433 0.000000 4 C 2.867196 2.520572 1.483138 0.000000 5 C 2.434461 2.831136 2.524233 1.470379 0.000000 6 C 1.456397 2.439904 2.875448 2.466586 1.347610 7 H 4.605092 3.454377 2.151492 2.788824 4.234458 8 H 1.089655 2.134084 3.468130 3.955424 3.391412 9 H 2.130467 1.089707 2.187153 3.493422 3.920784 10 C 3.678174 2.444254 1.348889 2.487250 3.782389 11 C 4.213360 3.777556 2.484616 1.346997 2.438319 12 H 3.439352 3.921773 3.496138 2.185985 1.090838 13 H 2.183755 3.395486 3.962223 3.467630 2.134589 14 H 4.868536 4.657965 3.483801 2.139092 2.694206 15 O 4.911100 4.273664 3.167956 2.854724 3.825353 16 S 4.902154 3.998805 3.062705 3.414496 4.506391 17 O 6.010230 4.929283 3.988139 4.553034 5.784739 18 H 4.923822 4.228082 2.781299 2.150522 3.453233 19 H 4.046118 2.702852 2.140794 3.486390 4.664235 6 7 8 9 10 6 C 0.000000 7 H 4.931909 0.000000 8 H 2.182624 5.562419 0.000000 9 H 3.442179 3.715565 2.491862 0.000000 10 C 4.223694 1.081433 4.575827 2.641007 0.000000 11 C 3.673488 2.722330 5.300865 4.656317 2.941696 12 H 2.131173 4.939578 4.304964 5.011349 4.658890 13 H 1.088187 6.014803 2.458543 4.306031 5.309727 14 H 4.037199 3.748787 5.928142 5.608981 4.022011 15 O 4.716272 3.028663 5.887932 4.884010 3.173502 16 S 5.122666 2.688126 5.777690 4.303237 2.668870 17 O 6.389929 2.909968 6.840319 4.992926 3.138075 18 H 4.605642 2.113849 6.008131 4.934408 2.710158 19 H 4.881412 1.795017 4.765968 2.439507 1.081009 11 12 13 14 15 11 C 0.000000 12 H 2.632119 0.000000 13 H 4.570572 2.494917 0.000000 14 H 1.081767 2.425712 4.756252 0.000000 15 O 2.504883 4.162700 5.605362 2.986509 0.000000 16 S 3.403482 5.104295 6.084950 4.151318 1.419890 17 O 4.399761 6.405676 7.391986 5.179774 2.589634 18 H 1.081116 3.713013 5.563487 1.799402 2.423371 19 H 4.022230 5.613279 5.939693 5.101913 3.954108 16 17 18 19 16 S 0.000000 17 O 1.416499 0.000000 18 H 3.131404 3.825209 0.000000 19 H 3.104650 3.238257 3.734887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490004 0.6520047 0.5713791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6460031031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000474 0.000104 0.000457 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903409879510E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121225 -0.000132282 -0.000436744 2 6 0.000055393 0.000039127 0.000015783 3 6 0.000512570 0.000162905 0.000575112 4 6 0.000763025 0.000142758 0.000628701 5 6 0.000698402 -0.000062575 0.000379354 6 6 0.000204926 -0.000172314 -0.000202255 7 1 0.000073505 0.000044100 0.000082524 8 1 -0.000047835 -0.000013454 -0.000077194 9 1 -0.000014407 0.000008372 -0.000008019 10 6 0.000907128 0.000293712 0.001369975 11 6 0.001266144 0.000283135 0.001245175 12 1 0.000084109 -0.000011391 0.000050882 13 1 0.000004357 -0.000026552 -0.000040958 14 1 0.000151449 0.000003224 0.000174031 15 8 -0.001803643 0.000216826 -0.001554955 16 16 -0.002731753 0.000356281 -0.002148326 17 8 -0.000174987 -0.001194525 -0.000286325 18 1 0.000092310 0.000032153 0.000077452 19 1 0.000080533 0.000030500 0.000155787 ------------------------------------------------------------------- Cartesian Forces: Max 0.002731753 RMS 0.000703518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005374760 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 3.22914 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.759660 -1.153605 -0.464944 2 6 0 1.622456 -1.556452 0.136243 3 6 0 0.666394 -0.600573 0.717678 4 6 0 0.991003 0.841605 0.591046 5 6 0 2.237100 1.196845 -0.104566 6 6 0 3.074410 0.262500 -0.596156 7 1 0 -1.145627 -0.419435 1.862103 8 1 0 3.476610 -1.864720 -0.874312 9 1 0 1.374515 -2.612966 0.235179 10 6 0 -0.460805 -1.046502 1.308083 11 6 0 0.177332 1.813560 1.045396 12 1 0 2.450960 2.261999 -0.202631 13 1 0 3.999694 0.526360 -1.104508 14 1 0 0.377606 2.866866 0.902367 15 8 0 -1.564561 1.188065 -0.689388 16 16 0 -2.042199 -0.147877 -0.678216 17 8 0 -3.227988 -0.729265 -0.167757 18 1 0 -0.748267 1.634699 1.574492 19 1 0 -0.717317 -2.094197 1.378373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.467024 1.471675 0.000000 4 C 2.867774 2.521162 1.483673 0.000000 5 C 2.434658 2.831329 2.524662 1.470656 0.000000 6 C 1.456584 2.439911 2.875691 2.466859 1.347498 7 H 4.604935 3.454517 2.150799 2.787651 4.233556 8 H 1.089625 2.134042 3.468402 3.955971 3.391471 9 H 2.130383 1.089718 2.187228 3.493964 3.920988 10 C 3.677838 2.444020 1.348334 2.487335 3.782443 11 C 4.213504 3.777820 2.484878 1.346548 2.438318 12 H 3.439543 3.921967 3.496565 2.186073 1.090828 13 H 2.183806 3.395413 3.962478 3.467925 2.134519 14 H 4.869077 4.658577 3.484342 2.138892 2.694550 15 O 4.922670 4.286155 3.186882 2.879315 3.846391 16 S 4.910684 4.009629 3.080572 3.433717 4.522140 17 O 6.010018 4.929854 3.995843 4.565447 5.794919 18 H 4.923362 4.227568 2.780617 2.149703 3.453023 19 H 4.046221 2.703072 2.140581 3.486715 4.664617 6 7 8 9 10 6 C 0.000000 7 H 4.931205 0.000000 8 H 2.182704 5.562544 0.000000 9 H 3.442247 3.716124 2.491916 0.000000 10 C 4.223429 1.081264 4.575539 2.640707 0.000000 11 C 3.673355 2.720937 5.300967 4.656590 2.942138 12 H 2.131091 4.938487 4.304988 5.011556 4.659056 13 H 1.088207 6.014120 2.458428 4.306007 5.309476 14 H 4.037455 3.747147 5.928602 5.609593 4.022684 15 O 4.731322 3.044614 5.896363 4.892937 3.193972 16 S 5.133695 2.707546 5.783014 4.311019 2.693272 17 O 6.394321 2.924475 6.836674 4.989361 3.152149 18 H 4.605160 2.111890 6.007675 4.933824 2.709694 19 H 4.881596 1.795069 4.766159 2.439626 1.080928 11 12 13 14 15 11 C 0.000000 12 H 2.632119 0.000000 13 H 4.570494 2.494875 0.000000 14 H 1.081675 2.426042 4.756578 0.000000 15 O 2.536713 4.185054 5.618817 3.020608 0.000000 16 S 3.427009 5.120758 6.094324 4.176407 1.418804 17 O 4.419718 6.418670 7.395504 5.203618 2.591379 18 H 1.081050 3.713048 5.563145 1.799327 2.447646 19 H 4.022666 5.613733 5.939883 5.102704 3.970731 16 17 18 19 16 S 0.000000 17 O 1.415866 0.000000 18 H 3.150640 3.843537 0.000000 19 H 3.126185 3.249158 3.734178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8371830 0.6484787 0.5694419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2640256990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936898699325E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124561 -0.000125364 -0.000412135 2 6 0.000046698 0.000041848 0.000019308 3 6 0.000485962 0.000160632 0.000538863 4 6 0.000727829 0.000133152 0.000591339 5 6 0.000673656 -0.000065574 0.000369285 6 6 0.000197260 -0.000166313 -0.000178999 7 1 0.000068525 0.000042731 0.000078085 8 1 -0.000047772 -0.000012031 -0.000072678 9 1 -0.000014543 0.000008708 -0.000006598 10 6 0.000810795 0.000299234 0.001211910 11 6 0.001161305 0.000260110 0.001106364 12 1 0.000081731 -0.000012248 0.000050509 13 1 0.000004915 -0.000025588 -0.000036481 14 1 0.000135615 0.000004486 0.000148953 15 8 -0.001705050 0.000215643 -0.001386480 16 16 -0.002517461 0.000304870 -0.001956252 17 8 -0.000140991 -0.001124948 -0.000275075 18 1 0.000086924 0.000030158 0.000074990 19 1 0.000069163 0.000030492 0.000135089 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517461 RMS 0.000646301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005239829 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 3.49826 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.758351 -1.154940 -0.469079 2 6 0 1.622954 -1.556091 0.136392 3 6 0 0.671070 -0.598978 0.723156 4 6 0 0.998204 0.843147 0.597052 5 6 0 2.243933 1.196271 -0.100804 6 6 0 3.076521 0.260783 -0.597952 7 1 0 -1.138082 -0.413817 1.870245 8 1 0 3.471553 -1.866880 -0.883451 9 1 0 1.372758 -2.612173 0.234369 10 6 0 -0.452707 -1.043407 1.320069 11 6 0 0.189048 1.816016 1.056339 12 1 0 2.460827 2.261022 -0.196436 13 1 0 4.000762 0.523194 -1.108985 14 1 0 0.393637 2.869193 0.919234 15 8 0 -1.577536 1.189575 -0.699587 16 16 0 -2.051439 -0.146619 -0.685543 17 8 0 -3.229267 -0.737932 -0.169728 18 1 0 -0.738349 1.637835 1.582401 19 1 0 -0.709765 -2.090672 1.393578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467237 1.471883 0.000000 4 C 2.868293 2.521678 1.484130 0.000000 5 C 2.434841 2.831497 2.525021 1.470898 0.000000 6 C 1.456748 2.439908 2.875884 2.467100 1.347404 7 H 4.604768 3.454614 2.150147 2.786521 4.232664 8 H 1.089595 2.134007 3.468640 3.956461 3.391531 9 H 2.130313 1.089728 2.187288 3.494433 3.921165 10 C 3.677552 2.443830 1.347850 2.487365 3.782448 11 C 4.213645 3.778028 2.485067 1.346163 2.438364 12 H 3.439717 3.922136 3.496924 2.186152 1.090817 13 H 2.183850 3.395344 3.962683 3.468182 2.134458 14 H 4.869593 4.659099 3.484771 2.138730 2.694947 15 O 4.934552 4.298916 3.206143 2.904432 3.868102 16 S 4.919110 4.020367 3.098567 3.453261 4.538226 17 O 6.009582 4.930227 4.003646 4.578130 5.805326 18 H 4.922914 4.227039 2.779946 2.148967 3.452849 19 H 4.046346 2.703308 2.140403 3.486962 4.664923 6 7 8 9 10 6 C 0.000000 7 H 4.930513 0.000000 8 H 2.182776 5.562640 0.000000 9 H 3.442302 3.716608 2.491972 0.000000 10 C 4.223171 1.081117 4.575306 2.640473 0.000000 11 C 3.673273 2.719536 5.301071 4.656787 2.942398 12 H 2.131020 4.937416 4.305012 5.011738 4.659155 13 H 1.088226 6.013445 2.458329 4.305988 5.309231 14 H 4.037762 3.745496 5.929049 5.610088 4.023109 15 O 4.746918 3.060723 5.905000 4.902020 3.214104 16 S 5.144863 2.727209 5.788083 4.318602 2.717104 17 O 6.398732 2.939318 6.832636 4.985450 3.165769 18 H 4.604720 2.109957 6.007223 4.933207 2.709146 19 H 4.881752 1.795135 4.766378 2.439801 1.080855 11 12 13 14 15 11 C 0.000000 12 H 2.632196 0.000000 13 H 4.570469 2.494833 0.000000 14 H 1.081589 2.426493 4.756967 0.000000 15 O 2.568370 4.208270 5.632858 3.054050 0.000000 16 S 3.450489 5.137753 6.103859 4.201051 1.417814 17 O 4.439681 6.432077 7.399052 5.227105 2.593116 18 H 1.080997 3.713133 5.562838 1.799285 2.472376 19 H 4.022911 5.614093 5.940049 5.103211 3.986777 16 17 18 19 16 S 0.000000 17 O 1.415272 0.000000 18 H 3.170498 3.862499 0.000000 19 H 3.146772 3.259098 3.733395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256464 0.6449560 0.5674746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8851326411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967631730509E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124128 -0.000118296 -0.000383278 2 6 0.000037440 0.000043757 0.000019502 3 6 0.000456275 0.000157068 0.000499501 4 6 0.000689974 0.000124709 0.000552161 5 6 0.000645389 -0.000067630 0.000354038 6 6 0.000190118 -0.000159863 -0.000155697 7 1 0.000063718 0.000040905 0.000073487 8 1 -0.000046869 -0.000010667 -0.000067363 9 1 -0.000014728 0.000008964 -0.000005759 10 6 0.000724545 0.000297951 0.001071625 11 6 0.001069560 0.000241948 0.000986473 12 1 0.000078699 -0.000012984 0.000049054 13 1 0.000005499 -0.000024596 -0.000032122 14 1 0.000122472 0.000005472 0.000128258 15 8 -0.001613988 0.000212584 -0.001236146 16 16 -0.002315401 0.000257146 -0.001779995 17 8 -0.000109903 -0.001055073 -0.000262607 18 1 0.000081995 0.000028694 0.000071885 19 1 0.000059332 0.000029912 0.000116982 ------------------------------------------------------------------- Cartesian Forces: Max 0.002315401 RMS 0.000593651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005225682 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 3.76739 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.756962 -1.156305 -0.473246 2 6 0 1.623371 -1.555680 0.136552 3 6 0 0.675837 -0.597270 0.728661 4 6 0 1.005632 0.844704 0.603136 5 6 0 2.251016 1.195640 -0.096887 6 6 0 3.078755 0.258969 -0.599656 7 1 0 -1.130385 -0.408074 1.878558 8 1 0 3.466271 -1.869118 -0.892692 9 1 0 1.370818 -2.611301 0.233562 10 6 0 -0.444837 -1.040076 1.331624 11 6 0 0.200804 1.818538 1.066994 12 1 0 2.471131 2.259946 -0.189943 13 1 0 4.002003 0.519874 -1.113287 14 1 0 0.409456 2.871509 0.935156 15 8 0 -1.590907 1.191217 -0.709496 16 16 0 -2.060672 -0.145450 -0.692813 17 8 0 -3.230421 -0.746794 -0.171756 18 1 0 -0.728051 1.641166 1.590667 19 1 0 -0.702695 -2.086876 1.407929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347732 0.000000 3 C 2.467423 1.472061 0.000000 4 C 2.868761 2.522131 1.484524 0.000000 5 C 2.435010 2.831642 2.525321 1.471112 0.000000 6 C 1.456891 2.439897 2.876036 2.467313 1.347323 7 H 4.604595 3.454672 2.149534 2.785448 4.231803 8 H 1.089567 2.133979 3.468847 3.956902 3.391591 9 H 2.130254 1.089738 2.187337 3.494841 3.921319 10 C 3.677306 2.443671 1.347425 2.487359 3.782419 11 C 4.213783 3.778196 2.485207 1.345832 2.438440 12 H 3.439873 3.922282 3.497226 2.186223 1.090805 13 H 2.183886 3.395278 3.962848 3.468410 2.134405 14 H 4.870079 4.659546 3.485116 2.138599 2.695366 15 O 4.946780 4.311940 3.225696 2.930032 3.890461 16 S 4.927437 4.030977 3.116604 3.473055 4.554592 17 O 6.008938 4.930380 4.011479 4.591020 5.815910 18 H 4.922488 4.226519 2.779308 2.148308 3.452705 19 H 4.046481 2.703545 2.140254 3.487153 4.665169 6 7 8 9 10 6 C 0.000000 7 H 4.929843 0.000000 8 H 2.182841 5.562708 0.000000 9 H 3.442347 3.717020 2.492028 0.000000 10 C 4.222921 1.080990 4.575113 2.640282 0.000000 11 C 3.673224 2.718180 5.301174 4.656931 2.942542 12 H 2.130957 4.936389 4.305035 5.011895 4.659204 13 H 1.088244 6.012789 2.458242 4.305972 5.308995 14 H 4.038090 3.743900 5.929477 5.610496 4.023370 15 O 4.763077 3.076985 5.913904 4.911244 3.233932 16 S 5.156156 2.747064 5.792934 4.325936 2.740370 17 O 6.403152 2.954432 6.828253 4.981171 3.178937 18 H 4.604319 2.108113 6.006788 4.932592 2.708574 19 H 4.881881 1.795212 4.766608 2.440004 1.080788 11 12 13 14 15 11 C 0.000000 12 H 2.632321 0.000000 13 H 4.570478 2.494792 0.000000 14 H 1.081511 2.427007 4.757385 0.000000 15 O 2.599938 4.232289 5.647513 3.087024 0.000000 16 S 3.473967 5.155196 6.113550 4.225383 1.416910 17 O 4.459678 6.445813 7.402627 5.250340 2.594813 18 H 1.080956 3.713250 5.562561 1.799267 2.497544 19 H 4.023035 5.614377 5.940191 5.103527 4.002287 16 17 18 19 16 S 0.000000 17 O 1.414718 0.000000 18 H 3.190950 3.882054 0.000000 19 H 3.166443 3.268122 3.732605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143867 0.6414428 0.5654787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5093782175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000472 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995859490996E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120627 -0.000111272 -0.000351999 2 6 0.000027918 0.000044996 0.000017238 3 6 0.000425102 0.000152586 0.000458945 4 6 0.000650933 0.000117239 0.000512527 5 6 0.000614662 -0.000068791 0.000334933 6 6 0.000183644 -0.000153318 -0.000133005 7 1 0.000059218 0.000038847 0.000068910 8 1 -0.000045283 -0.000009423 -0.000061619 9 1 -0.000014955 0.000009167 -0.000005391 10 6 0.000648121 0.000292284 0.000948419 11 6 0.000989181 0.000226716 0.000883892 12 1 0.000075176 -0.000013551 0.000046763 13 1 0.000006108 -0.000023609 -0.000027959 14 1 0.000111495 0.000006123 0.000111307 15 8 -0.001529424 0.000208005 -0.001103351 16 16 -0.002128135 0.000214471 -0.001620110 17 8 -0.000081591 -0.000986983 -0.000249430 18 1 0.000077531 0.000027499 0.000068568 19 1 0.000050927 0.000029015 0.000101362 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128135 RMS 0.000545676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005302880 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 4.03652 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.755517 -1.157697 -0.477388 2 6 0 1.623695 -1.555222 0.136696 3 6 0 0.680655 -0.595456 0.734145 4 6 0 1.013250 0.846280 0.609257 5 6 0 2.258311 1.194952 -0.092868 6 6 0 3.081118 0.257062 -0.601243 7 1 0 -1.122559 -0.402228 1.887018 8 1 0 3.460829 -1.871427 -0.901915 9 1 0 1.368675 -2.610351 0.232707 10 6 0 -0.437188 -1.036541 1.342762 11 6 0 0.212634 1.821134 1.077410 12 1 0 2.481797 2.258773 -0.183262 13 1 0 4.003433 0.516405 -1.117374 14 1 0 0.425159 2.873837 0.950285 15 8 0 -1.604680 1.192983 -0.719124 16 16 0 -2.069884 -0.144371 -0.700022 17 8 0 -3.231439 -0.755827 -0.173829 18 1 0 -0.717380 1.644701 1.599273 19 1 0 -0.696080 -2.082846 1.421474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347646 0.000000 3 C 2.467586 1.472215 0.000000 4 C 2.869184 2.522531 1.484863 0.000000 5 C 2.435165 2.831765 2.525571 1.471302 0.000000 6 C 1.457018 2.439879 2.876156 2.467503 1.347255 7 H 4.604414 3.454697 2.148962 2.784443 4.230983 8 H 1.089540 2.133955 3.469029 3.957299 3.391650 9 H 2.130204 1.089748 2.187375 3.495198 3.921451 10 C 3.677090 2.443534 1.347050 2.487330 3.782368 11 C 4.213917 3.778335 2.485314 1.345546 2.438534 12 H 3.440014 3.922406 3.497480 2.186288 1.090794 13 H 2.183917 3.395215 3.962979 3.468611 2.134359 14 H 4.870533 4.659933 3.485397 2.138490 2.695787 15 O 4.959380 4.325212 3.245499 2.956071 3.913426 16 S 4.935676 4.041426 3.134610 3.493038 4.571181 17 O 6.008102 4.930292 4.019280 4.604058 5.826615 18 H 4.922091 4.226023 2.778715 2.147717 3.452586 19 H 4.046616 2.703774 2.140128 3.487303 4.665364 6 7 8 9 10 6 C 0.000000 7 H 4.929200 0.000000 8 H 2.182900 5.562746 0.000000 9 H 3.442381 3.717364 2.492084 0.000000 10 C 4.222682 1.080880 4.574948 2.640121 0.000000 11 C 3.673200 2.716900 5.301275 4.657039 2.942616 12 H 2.130901 4.935420 4.305057 5.012029 4.659218 13 H 1.088262 6.012158 2.458167 4.305957 5.308768 14 H 4.038424 3.742393 5.929880 5.610834 4.023523 15 O 4.779806 3.093399 5.923125 4.920586 3.253489 16 S 5.167566 2.767073 5.797610 4.332982 2.763084 17 O 6.407574 2.969763 6.823571 4.976503 3.191659 18 H 4.603955 2.106392 6.006375 4.931997 2.708019 19 H 4.881985 1.795297 4.766836 2.440213 1.080729 11 12 13 14 15 11 C 0.000000 12 H 2.632475 0.000000 13 H 4.570508 2.494751 0.000000 14 H 1.081439 2.427549 4.757808 0.000000 15 O 2.631490 4.257036 5.662798 3.119687 0.000000 16 S 3.497480 5.173002 6.123397 4.249510 1.416084 17 O 4.479728 6.459796 7.406228 5.273405 2.596450 18 H 1.080924 3.713388 5.562310 1.799265 2.523156 19 H 4.023084 5.614600 5.940309 5.103715 4.017309 16 17 18 19 16 S 0.000000 17 O 1.414202 0.000000 18 H 3.211979 3.902168 0.000000 19 H 3.185243 3.276281 3.731846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8033991 0.6379437 0.5634563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1368420762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102182262229E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114848 -0.000104436 -0.000319887 2 6 0.000018516 0.000045659 0.000013469 3 6 0.000393752 0.000147453 0.000418847 4 6 0.000611840 0.000110540 0.000473614 5 6 0.000582407 -0.000069126 0.000313298 6 6 0.000177749 -0.000146899 -0.000111589 7 1 0.000055083 0.000036699 0.000064468 8 1 -0.000043194 -0.000008329 -0.000055766 9 1 -0.000015188 0.000009336 -0.000005356 10 6 0.000580852 0.000283900 0.000840954 11 6 0.000918385 0.000213114 0.000796488 12 1 0.000071319 -0.000013921 0.000043882 13 1 0.000006713 -0.000022641 -0.000024075 14 1 0.000102220 0.000006455 0.000097446 15 8 -0.001450418 0.000202203 -0.000986817 16 16 -0.001956680 0.000177513 -0.001476271 17 8 -0.000055794 -0.000921889 -0.000235998 18 1 0.000073497 0.000026402 0.000065279 19 1 0.000043789 0.000027967 0.000088015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956680 RMS 0.000502240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005443524 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 4.30565 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.754044 -1.159115 -0.481461 2 6 0 1.623915 -1.554717 0.136803 3 6 0 0.685491 -0.593545 0.739565 4 6 0 1.021023 0.847873 0.615381 5 6 0 2.265780 1.194211 -0.088795 6 6 0 3.083612 0.255068 -0.602696 7 1 0 -1.114623 -0.396295 1.895604 8 1 0 3.455290 -1.873801 -0.911016 9 1 0 1.366315 -2.609324 0.231763 10 6 0 -0.429749 -1.032827 1.353505 11 6 0 0.224559 1.823808 1.087634 12 1 0 2.492752 2.257506 -0.176498 13 1 0 4.005060 0.512794 -1.121213 14 1 0 0.440821 2.876186 0.964760 15 8 0 -1.618849 1.194867 -0.728487 16 16 0 -2.079064 -0.143379 -0.707169 17 8 0 -3.232309 -0.765010 -0.175935 18 1 0 -0.706344 1.648435 1.608215 19 1 0 -0.689889 -2.078611 1.434268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347569 0.000000 3 C 2.467729 1.472349 0.000000 4 C 2.869569 2.522886 1.485157 0.000000 5 C 2.435309 2.831870 2.525780 1.471473 0.000000 6 C 1.457129 2.439856 2.876247 2.467672 1.347195 7 H 4.604228 3.454694 2.148428 2.783507 4.230209 8 H 1.089514 2.133934 3.469188 3.957658 3.391708 9 H 2.130161 1.089757 2.187407 3.495512 3.921565 10 C 3.676899 2.443413 1.346718 2.487288 3.782301 11 C 4.214046 3.778453 2.485399 1.345298 2.438639 12 H 3.440141 3.922509 3.497693 2.186349 1.090781 13 H 2.183943 3.395153 3.963083 3.468792 2.134318 14 H 4.870955 4.660271 3.485629 2.138399 2.696199 15 O 4.972368 4.338716 3.265514 2.982501 3.936946 16 S 4.943844 4.051693 3.152532 3.513155 4.587941 17 O 6.007086 4.929944 4.026996 4.617186 5.837390 18 H 4.921724 4.225559 2.778171 2.147188 3.452490 19 H 4.046747 2.703991 2.140024 3.487421 4.665518 6 7 8 9 10 6 C 0.000000 7 H 4.928586 0.000000 8 H 2.182954 5.562756 0.000000 9 H 3.442407 3.717649 2.492139 0.000000 10 C 4.222452 1.080785 4.574803 2.639980 0.000000 11 C 3.673193 2.715710 5.301372 4.657121 2.942646 12 H 2.130850 4.934513 4.305078 5.012142 4.659207 13 H 1.088278 6.011554 2.458103 4.305943 5.308551 14 H 4.038753 3.740991 5.930256 5.611118 4.023605 15 O 4.797102 3.109967 5.932700 4.930026 3.272808 16 S 5.179083 2.787210 5.802154 4.339714 2.785271 17 O 6.411984 2.985267 6.818632 4.971424 3.203944 18 H 4.603626 2.104806 6.005987 4.931435 2.707499 19 H 4.882068 1.795388 4.767055 2.440420 1.080676 11 12 13 14 15 11 C 0.000000 12 H 2.632646 0.000000 13 H 4.570553 2.494711 0.000000 14 H 1.081373 2.428097 4.758225 0.000000 15 O 2.663084 4.282424 5.678716 3.152168 0.000000 16 S 3.521054 5.191085 6.133398 4.273516 1.415329 17 O 4.499835 6.473942 7.409848 5.296355 2.598016 18 H 1.080898 3.713541 5.562085 1.799276 2.549229 19 H 4.023089 5.614773 5.940405 5.103818 4.031890 16 17 18 19 16 S 0.000000 17 O 1.413721 0.000000 18 H 3.233568 3.922806 0.000000 19 H 3.203231 3.283626 3.731140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926776 0.6344628 0.5614100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7676261154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104574503412E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107600 -0.000097904 -0.000288276 2 6 0.000009678 0.000045816 0.000009112 3 6 0.000363201 0.000141865 0.000380498 4 6 0.000573528 0.000104438 0.000436314 5 6 0.000549452 -0.000068751 0.000290367 6 6 0.000172150 -0.000140681 -0.000092025 7 1 0.000051328 0.000034537 0.000060224 8 1 -0.000040774 -0.000007389 -0.000050047 9 1 -0.000015382 0.000009473 -0.000005503 10 6 0.000521883 0.000273870 0.000747630 11 6 0.000855514 0.000200350 0.000721972 12 1 0.000067273 -0.000014092 0.000040655 13 1 0.000007274 -0.000021702 -0.000020533 14 1 0.000094268 0.000006514 0.000086071 15 8 -0.001376156 0.000195455 -0.000884891 16 16 -0.001800997 0.000146387 -0.001347679 17 8 -0.000032221 -0.000860358 -0.000222666 18 1 0.000069835 0.000025306 0.000062111 19 1 0.000037747 0.000026863 0.000076665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800997 RMS 0.000463061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005626884 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 4.57478 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752561 -1.160557 -0.485426 2 6 0 1.624026 -1.554168 0.136858 3 6 0 0.690319 -0.591547 0.744895 4 6 0 1.028922 0.849483 0.621480 5 6 0 2.273386 1.193418 -0.084710 6 6 0 3.086235 0.252990 -0.604006 7 1 0 -1.106592 -0.390288 1.904299 8 1 0 3.449706 -1.876234 -0.919916 9 1 0 1.363733 -2.608223 0.230706 10 6 0 -0.422510 -1.028957 1.363877 11 6 0 0.236592 1.826552 1.097710 12 1 0 2.503925 2.256150 -0.169740 13 1 0 4.006890 0.509048 -1.124787 14 1 0 0.456493 2.878557 0.978700 15 8 0 -1.633401 1.196863 -0.737599 16 16 0 -2.088205 -0.142466 -0.714258 17 8 0 -3.233020 -0.774324 -0.178065 18 1 0 -0.694953 1.652352 1.617495 19 1 0 -0.684092 -2.074197 1.446371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347501 0.000000 3 C 2.467854 1.472467 0.000000 4 C 2.869919 2.523202 1.485413 0.000000 5 C 2.435443 2.831959 2.525954 1.471627 0.000000 6 C 1.457229 2.439827 2.876315 2.467824 1.347144 7 H 4.604037 3.454669 2.147932 2.782638 4.229483 8 H 1.089489 2.133918 3.469328 3.957983 3.391764 9 H 2.130123 1.089767 2.187432 3.495788 3.921662 10 C 3.676727 2.443304 1.346423 2.487236 3.782223 11 C 4.214171 3.778555 2.485468 1.345081 2.438750 12 H 3.440256 3.922595 3.497871 2.186407 1.090769 13 H 2.183965 3.395092 3.963163 3.468954 2.134282 14 H 4.871349 4.660568 3.485823 2.138322 2.696597 15 O 4.985748 4.352435 3.285708 3.009274 3.960967 16 S 4.951958 4.061768 3.170330 3.533360 4.604822 17 O 6.005899 4.929324 4.034582 4.630352 5.848181 18 H 4.921390 4.225130 2.777678 2.146716 3.452413 19 H 4.046871 2.704194 2.139936 3.487516 4.665640 6 7 8 9 10 6 C 0.000000 7 H 4.928001 0.000000 8 H 2.183004 5.562740 0.000000 9 H 3.442426 3.717883 2.492193 0.000000 10 C 4.222232 1.080704 4.574675 2.639853 0.000000 11 C 3.673200 2.714610 5.301466 4.657185 2.942650 12 H 2.130803 4.933670 4.305097 5.012237 4.659177 13 H 1.088294 6.010979 2.458047 4.305928 5.308342 14 H 4.039072 3.739695 5.930608 5.611358 4.023639 15 O 4.814946 3.126692 5.942655 4.939545 3.291919 16 S 5.190700 2.807457 5.806608 4.346123 2.806964 17 O 6.416368 3.000903 6.813470 4.965925 3.215802 18 H 4.603331 2.103351 6.005628 4.930910 2.707021 19 H 4.882132 1.795482 4.767263 2.440617 1.080629 11 12 13 14 15 11 C 0.000000 12 H 2.632827 0.000000 13 H 4.570607 2.494671 0.000000 14 H 1.081312 2.428638 4.758629 0.000000 15 O 2.694762 4.308366 5.695251 3.184562 0.000000 16 S 3.544706 5.209368 6.143548 4.297462 1.414636 17 O 4.519996 6.488171 7.413475 5.319224 2.599507 18 H 1.080878 3.713704 5.561886 1.799295 2.575777 19 H 4.023067 5.614906 5.940482 5.103864 4.046078 16 17 18 19 16 S 0.000000 17 O 1.413275 0.000000 18 H 3.255702 3.943929 0.000000 19 H 3.220470 3.290212 3.730492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822139 0.6310036 0.5593429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4018471764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106783035651E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099595 -0.000091709 -0.000258133 2 6 0.000001733 0.000045547 0.000004907 3 6 0.000334186 0.000135923 0.000344810 4 6 0.000536578 0.000098764 0.000401328 5 6 0.000516461 -0.000067796 0.000267139 6 6 0.000166549 -0.000134703 -0.000074722 7 1 0.000047931 0.000032409 0.000056207 8 1 -0.000038183 -0.000006589 -0.000044638 9 1 -0.000015481 0.000009585 -0.000005703 10 6 0.000470296 0.000262828 0.000666801 11 6 0.000799094 0.000188005 0.000658081 12 1 0.000063158 -0.000014077 0.000037279 13 1 0.000007731 -0.000020785 -0.000017395 14 1 0.000087331 0.000006355 0.000076658 15 8 -0.001305985 0.000188015 -0.000795755 16 16 -0.001660327 0.000120834 -0.001233257 17 8 -0.000010607 -0.000802518 -0.000209729 18 1 0.000066483 0.000024167 0.000059079 19 1 0.000032648 0.000025745 0.000067046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660327 RMS 0.000427772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005842573 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 4.84391 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751086 -1.162021 -0.489257 2 6 0 1.624031 -1.553579 0.136860 3 6 0 0.695122 -0.589471 0.750116 4 6 0 1.036919 0.851106 0.627534 5 6 0 2.281094 1.192577 -0.080650 6 6 0 3.088979 0.250836 -0.605171 7 1 0 -1.098477 -0.384219 1.913090 8 1 0 3.444118 -1.878719 -0.928558 9 1 0 1.360931 -2.607051 0.229525 10 6 0 -0.415458 -1.024951 1.373907 11 6 0 0.248739 1.829356 1.107672 12 1 0 2.515250 2.254711 -0.163062 13 1 0 4.008913 0.505175 -1.128096 14 1 0 0.472203 2.880947 0.992201 15 8 0 -1.648318 1.198965 -0.746475 16 16 0 -2.097303 -0.141623 -0.721294 17 8 0 -3.233558 -0.783751 -0.180209 18 1 0 -0.683218 1.656429 1.627111 19 1 0 -0.678658 -2.069627 1.457845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467964 1.472569 0.000000 4 C 2.870238 2.523484 1.485636 0.000000 5 C 2.435566 2.832034 2.526099 1.471767 0.000000 6 C 1.457317 2.439795 2.876364 2.467962 1.347099 7 H 4.603844 3.454627 2.147471 2.781834 4.228804 8 H 1.089465 2.133904 3.469450 3.958279 3.391818 9 H 2.130091 1.089776 2.187452 3.496033 3.921745 10 C 3.676570 2.443205 1.346160 2.487180 3.782137 11 C 4.214292 3.778645 2.485524 1.344892 2.438865 12 H 3.440360 3.922665 3.498018 2.186461 1.090757 13 H 2.183984 3.395032 3.963224 3.469100 2.134250 14 H 4.871715 4.660830 3.485986 2.138256 2.696978 15 O 4.999517 4.366354 3.306055 3.036347 3.985428 16 S 4.960033 4.071654 3.187985 3.553617 4.621782 17 O 6.004545 4.928421 4.042001 4.643509 5.858939 18 H 4.921089 4.224737 2.777231 2.146293 3.452355 19 H 4.046986 2.704382 2.139863 3.487593 4.665734 6 7 8 9 10 6 C 0.000000 7 H 4.927446 0.000000 8 H 2.183050 5.562702 0.000000 9 H 3.442439 3.718073 2.492246 0.000000 10 C 4.222021 1.080634 4.574559 2.639737 0.000000 11 C 3.673217 2.713596 5.301556 4.657234 2.942636 12 H 2.130760 4.932888 4.305116 5.012316 4.659132 13 H 1.088309 6.010430 2.457999 4.305914 5.308142 14 H 4.039380 3.738500 5.930936 5.611563 4.023640 15 O 4.833311 3.143577 5.952999 4.949133 3.310855 16 S 5.202406 2.827805 5.811007 4.352215 2.828203 17 O 6.420704 3.016636 6.808108 4.960004 3.227249 18 H 4.603069 2.102015 6.005299 4.930422 2.706586 19 H 4.882179 1.795577 4.767457 2.440803 1.080587 11 12 13 14 15 11 C 0.000000 12 H 2.633014 0.000000 13 H 4.570670 2.494633 0.000000 14 H 1.081255 2.429165 4.759020 0.000000 15 O 2.726550 4.334774 5.712376 3.216934 0.000000 16 S 3.568443 5.227780 6.153837 4.321383 1.414001 17 O 4.540193 6.502410 7.417089 5.342024 2.600924 18 H 1.080863 3.713874 5.561713 1.799320 2.602806 19 H 4.023028 5.615006 5.940540 5.103870 4.059921 16 17 18 19 16 S 0.000000 17 O 1.412861 0.000000 18 H 3.278358 3.965491 0.000000 19 H 3.237035 3.296090 3.729902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7719969 0.6275690 0.5572584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0396259328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000480 0.000128 0.000402 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108826050728E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091429 -0.000085886 -0.000230122 2 6 -0.000005019 0.000044897 0.000001404 3 6 0.000307170 0.000129714 0.000312363 4 6 0.000501333 0.000093379 0.000369015 5 6 0.000483986 -0.000066409 0.000244397 6 6 0.000160645 -0.000128905 -0.000059933 7 1 0.000044861 0.000030326 0.000052431 8 1 -0.000035556 -0.000005906 -0.000039651 9 1 -0.000015451 0.000009662 -0.000005853 10 6 0.000425199 0.000251149 0.000596924 11 6 0.000747860 0.000175884 0.000602784 12 1 0.000059071 -0.000013904 0.000033908 13 1 0.000008041 -0.000019888 -0.000014689 14 1 0.000081173 0.000006037 0.000068767 15 8 -0.001239365 0.000180117 -0.000717580 16 16 -0.001533517 0.000100364 -0.001131807 17 8 0.000009272 -0.000748230 -0.000197409 18 1 0.000063370 0.000022969 0.000056149 19 1 0.000028356 0.000024631 0.000058903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533517 RMS 0.000395972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006090187 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 5.11304 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.749629 -1.163505 -0.492939 2 6 0 1.623934 -1.552954 0.136811 3 6 0 0.699889 -0.587329 0.755225 4 6 0 1.044993 0.852736 0.633531 5 6 0 2.288872 1.191689 -0.076643 6 6 0 3.091832 0.248612 -0.606199 7 1 0 -1.090288 -0.378102 1.921967 8 1 0 3.438555 -1.881250 -0.936907 9 1 0 1.357927 -2.605814 0.228229 10 6 0 -0.408577 -1.020831 1.383626 11 6 0 0.260995 1.832207 1.117546 12 1 0 2.526671 2.253195 -0.156521 13 1 0 4.011113 0.501186 -1.131155 14 1 0 0.487966 2.883345 1.005337 15 8 0 -1.663576 1.201166 -0.755126 16 16 0 -2.106357 -0.140837 -0.728287 17 8 0 -3.233911 -0.793274 -0.182360 18 1 0 -0.671161 1.660639 1.637054 19 1 0 -0.673552 -2.064923 1.468755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468061 1.472659 0.000000 4 C 2.870531 2.523737 1.485831 0.000000 5 C 2.435680 2.832097 2.526218 1.471894 0.000000 6 C 1.457397 2.439760 2.876397 2.468086 1.347059 7 H 4.603650 3.454571 2.147044 2.781089 4.228169 8 H 1.089442 2.133893 3.469558 3.958547 3.391870 9 H 2.130064 1.089785 2.187469 3.496250 3.921815 10 C 3.676427 2.443114 1.345923 2.487119 3.782045 11 C 4.214411 3.778725 2.485570 1.344726 2.438983 12 H 3.440454 3.922722 3.498141 2.186512 1.090744 13 H 2.184000 3.394974 3.963268 3.469232 2.134222 14 H 4.872058 4.661064 3.486122 2.138199 2.697341 15 O 5.013660 4.380462 3.326536 3.063677 4.010271 16 S 4.968083 4.081365 3.205493 3.573898 4.638783 17 O 6.003023 4.927235 4.049230 4.656614 5.869616 18 H 4.920820 4.224378 2.776826 2.145915 3.452314 19 H 4.047093 2.704557 2.139801 3.487654 4.665805 6 7 8 9 10 6 C 0.000000 7 H 4.926918 0.000000 8 H 2.183093 5.562647 0.000000 9 H 3.442447 3.718226 2.492298 0.000000 10 C 4.221819 1.080575 4.574453 2.639630 0.000000 11 C 3.673243 2.712660 5.301644 4.657271 2.942609 12 H 2.130721 4.932163 4.305133 5.012381 4.659075 13 H 1.088324 6.009908 2.457958 4.305899 5.307949 14 H 4.039677 3.737397 5.931244 5.611738 4.023616 15 O 4.852159 3.160628 5.963730 4.958786 3.329647 16 S 5.214187 2.848251 5.815377 4.358015 2.849038 17 O 6.424966 3.032438 6.802561 4.953671 3.238303 18 H 4.602839 2.100787 6.005000 4.929970 2.706188 19 H 4.882212 1.795672 4.767637 2.440978 1.080550 11 12 13 14 15 11 C 0.000000 12 H 2.633205 0.000000 13 H 4.570740 2.494597 0.000000 14 H 1.081203 2.429675 4.759396 0.000000 15 O 2.758457 4.361567 5.730049 3.249322 0.000000 16 S 3.592264 5.246261 6.164247 4.345301 1.413417 17 O 4.560403 6.516590 7.420661 5.364748 2.602269 18 H 1.080851 3.714050 5.561565 1.799348 2.630310 19 H 4.022978 5.615077 5.940583 5.103846 4.073467 16 17 18 19 16 S 0.000000 17 O 1.412476 0.000000 18 H 3.301506 3.987436 0.000000 19 H 3.253004 3.301320 3.729362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620126 0.6241614 0.5551601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6810720884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110719567236E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083531 -0.000080431 -0.000204596 2 6 -0.000010438 0.000043916 -0.000001070 3 6 0.000282407 0.000123280 0.000283409 4 6 0.000467983 0.000088164 0.000339520 5 6 0.000452403 -0.000064725 0.000222661 6 6 0.000154233 -0.000123234 -0.000047722 7 1 0.000042085 0.000028294 0.000048905 8 1 -0.000032994 -0.000005314 -0.000035137 9 1 -0.000015269 0.000009696 -0.000005889 10 6 0.000385803 0.000239049 0.000536609 11 6 0.000700757 0.000163931 0.000554306 12 1 0.000055084 -0.000013609 0.000030661 13 1 0.000008176 -0.000019001 -0.000012417 14 1 0.000075613 0.000005609 0.000062053 15 8 -0.001175840 0.000171966 -0.000648610 16 16 -0.001419266 0.000084391 -0.001042089 17 8 0.000027611 -0.000697223 -0.000185878 18 1 0.000060431 0.000021716 0.000053273 19 1 0.000024752 0.000023524 0.000052013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419266 RMS 0.000367257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006371170 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 5.38218 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.748198 -1.165008 -0.496464 2 6 0 1.623745 -1.552297 0.136723 3 6 0 0.704617 -0.585132 0.760226 4 6 0 1.053125 0.854368 0.639468 5 6 0 2.296692 1.190758 -0.072710 6 6 0 3.094777 0.246323 -0.607105 7 1 0 -1.082032 -0.371950 1.930925 8 1 0 3.433037 -1.883821 -0.944948 9 1 0 1.354742 -2.604517 0.226840 10 6 0 -0.401850 -1.016617 1.393068 11 6 0 0.273349 1.835090 1.127350 12 1 0 2.538138 2.251608 -0.150157 13 1 0 4.013464 0.497092 -1.133990 14 1 0 0.503779 2.885743 1.018160 15 8 0 -1.679150 1.203461 -0.763562 16 16 0 -2.115370 -0.140093 -0.735250 17 8 0 -3.234067 -0.802877 -0.184513 18 1 0 -0.658809 1.664953 1.647306 19 1 0 -0.668737 -2.060109 1.479166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347335 0.000000 3 C 2.468147 1.472739 0.000000 4 C 2.870800 2.523964 1.486002 0.000000 5 C 2.435787 2.832149 2.526316 1.472011 0.000000 6 C 1.457468 2.439722 2.876417 2.468199 1.347025 7 H 4.603458 3.454506 2.146649 2.780399 4.227575 8 H 1.089420 2.133884 3.469653 3.958793 3.391920 9 H 2.130041 1.089794 2.187482 3.496443 3.921876 10 C 3.676296 2.443029 1.345711 2.487056 3.781949 11 C 4.214527 3.778796 2.485608 1.344580 2.439103 12 H 3.440540 3.922767 3.498241 2.186561 1.090732 13 H 2.184014 3.394917 3.963299 3.469353 2.134197 14 H 4.872380 4.661272 3.486236 2.138147 2.697686 15 O 5.028160 4.394750 3.347139 3.091227 4.035438 16 S 4.976119 4.090922 3.222862 3.594185 4.655794 17 O 6.001328 4.925765 4.056251 4.669627 5.880168 18 H 4.920581 4.224051 2.776459 2.145577 3.452289 19 H 4.047192 2.704719 2.139750 3.487703 4.665857 6 7 8 9 10 6 C 0.000000 7 H 4.926418 0.000000 8 H 2.183133 5.562577 0.000000 9 H 3.442451 3.718350 2.492349 0.000000 10 C 4.221623 1.080525 4.574355 2.639532 0.000000 11 C 3.673278 2.711792 5.301731 4.657299 2.942572 12 H 2.130685 4.931490 4.305150 5.012434 4.659009 13 H 1.088338 6.009412 2.457922 4.305884 5.307762 14 H 4.039962 3.736376 5.931534 5.611887 4.023572 15 O 4.871444 3.177850 5.974836 4.968509 3.348327 16 S 5.226028 2.868804 5.819741 4.363562 2.869527 17 O 6.429126 3.048283 6.796836 4.946947 3.248985 18 H 4.602639 2.099651 6.004730 4.929551 2.705823 19 H 4.882232 1.795766 4.767805 2.441141 1.080517 11 12 13 14 15 11 C 0.000000 12 H 2.633397 0.000000 13 H 4.570816 2.494563 0.000000 14 H 1.081154 2.430166 4.759758 0.000000 15 O 2.790476 4.388667 5.748220 3.281735 0.000000 16 S 3.616160 5.264761 6.174756 4.369219 1.412879 17 O 4.580592 6.530651 7.424159 5.387377 2.603546 18 H 1.080841 3.714230 5.561442 1.799379 2.658261 19 H 4.022918 5.615126 5.940612 5.103799 4.086765 16 17 18 19 16 S 0.000000 17 O 1.412117 0.000000 18 H 3.325107 4.009700 0.000000 19 H 3.268463 3.305961 3.728867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522444 0.6207828 0.5530517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3262753004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112477533125E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076195 -0.000075336 -0.000181692 2 6 -0.000014461 0.000042637 -0.000002389 3 6 0.000259949 0.000116644 0.000257975 4 6 0.000436574 0.000083043 0.000312780 5 6 0.000421994 -0.000062866 0.000202255 6 6 0.000147195 -0.000117623 -0.000037981 7 1 0.000039573 0.000026313 0.000045635 8 1 -0.000030566 -0.000004787 -0.000031108 9 1 -0.000014925 0.000009676 -0.000005775 10 6 0.000351431 0.000226659 0.000484649 11 6 0.000656925 0.000152153 0.000511153 12 1 0.000051242 -0.000013228 0.000027604 13 1 0.000008126 -0.000018116 -0.000010561 14 1 0.000070506 0.000005118 0.000056233 15 8 -0.001115036 0.000163727 -0.000587238 16 16 -0.001316249 0.000072321 -0.000962876 17 8 0.000044569 -0.000649182 -0.000175265 18 1 0.000057605 0.000020421 0.000050404 19 1 0.000021741 0.000022423 0.000046198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316249 RMS 0.000341241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006696572 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 5.65132 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.746794 -1.166528 -0.499833 2 6 0 1.623480 -1.551614 0.136614 3 6 0 0.709307 -0.582894 0.765133 4 6 0 1.061299 0.855994 0.645343 5 6 0 2.304529 1.189786 -0.068863 6 6 0 3.097793 0.243975 -0.607908 7 1 0 -1.073712 -0.365782 1.939966 8 1 0 3.427575 -1.886426 -0.952683 9 1 0 1.351406 -2.603167 0.225390 10 6 0 -0.395254 -1.012330 1.402275 11 6 0 0.285786 1.837988 1.137091 12 1 0 2.549610 2.249955 -0.143994 13 1 0 4.015936 0.492906 -1.136641 14 1 0 0.519629 2.888128 1.030702 15 8 0 -1.695013 1.205846 -0.771787 16 16 0 -2.124345 -0.139377 -0.742201 17 8 0 -3.234012 -0.812543 -0.186667 18 1 0 -0.646194 1.669342 1.657833 19 1 0 -0.664174 -2.055205 1.489148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468222 1.472809 0.000000 4 C 2.871048 2.524168 1.486151 0.000000 5 C 2.435887 2.832194 2.526396 1.472117 0.000000 6 C 1.457532 2.439683 2.876425 2.468302 1.346995 7 H 4.603268 3.454435 2.146282 2.779758 4.227020 8 H 1.089399 2.133876 3.469737 3.959017 3.391968 9 H 2.130021 1.089803 2.187492 3.496615 3.921928 10 C 3.676174 2.442951 1.345518 2.486991 3.781850 11 C 4.214640 3.778859 2.485637 1.344451 2.439224 12 H 3.440619 3.922803 3.498323 2.186608 1.090719 13 H 2.184025 3.394861 3.963317 3.469464 2.134175 14 H 4.872682 4.661457 3.486330 2.138101 2.698014 15 O 5.042992 4.409214 3.367858 3.118960 4.060874 16 S 4.984152 4.100356 3.240115 3.614466 4.672792 17 O 5.999451 4.924019 4.063056 4.682515 5.890554 18 H 4.920371 4.223752 2.776124 2.145275 3.452278 19 H 4.047283 2.704869 2.139708 3.487742 4.665894 6 7 8 9 10 6 C 0.000000 7 H 4.925944 0.000000 8 H 2.183171 5.562496 0.000000 9 H 3.442452 3.718449 2.492399 0.000000 10 C 4.221435 1.080482 4.574264 2.639440 0.000000 11 C 3.673320 2.710987 5.301816 4.657317 2.942525 12 H 2.130651 4.930866 4.305165 5.012478 4.658935 13 H 1.088352 6.008941 2.457891 4.305870 5.307581 14 H 4.040237 3.735428 5.931807 5.612014 4.023512 15 O 4.891119 3.195252 5.986300 4.978315 3.366931 16 S 5.237912 2.889483 5.824114 4.368906 2.889738 17 O 6.433151 3.064157 6.790931 4.939857 3.259325 18 H 4.602466 2.098595 6.004488 4.929162 2.705485 19 H 4.882241 1.795859 4.767960 2.441293 1.080488 11 12 13 14 15 11 C 0.000000 12 H 2.633590 0.000000 13 H 4.570899 2.494530 0.000000 14 H 1.081108 2.430638 4.760108 0.000000 15 O 2.822585 4.416007 5.766831 3.314163 0.000000 16 S 3.640116 5.283239 6.185338 4.393128 1.412383 17 O 4.600721 6.544540 7.427542 5.409877 2.604760 18 H 1.080834 3.714412 5.561343 1.799409 2.686616 19 H 4.022850 5.615156 5.940629 5.103734 4.099867 16 17 18 19 16 S 0.000000 17 O 1.411783 0.000000 18 H 3.349114 4.032213 0.000000 19 H 3.283507 3.310080 3.728409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426738 0.6174346 0.5509366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9752963050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114112005941E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069566 -0.000070590 -0.000161359 2 6 -0.000017142 0.000041090 -0.000002569 3 6 0.000239765 0.000109837 0.000235901 4 6 0.000407064 0.000077937 0.000288596 5 6 0.000392906 -0.000060928 0.000183325 6 6 0.000139536 -0.000112023 -0.000030499 7 1 0.000037296 0.000024388 0.000042625 8 1 -0.000028317 -0.000004307 -0.000027545 9 1 -0.000014432 0.000009595 -0.000005507 10 6 0.000321503 0.000214063 0.000439993 11 6 0.000615675 0.000140613 0.000472118 12 1 0.000047572 -0.000012792 0.000024777 13 1 0.000007900 -0.000017231 -0.000009076 14 1 0.000065753 0.000004596 0.000051099 15 8 -0.001056638 0.000155582 -0.000532053 16 16 -0.001223251 0.000063540 -0.000892964 17 8 0.000060293 -0.000603795 -0.000165672 18 1 0.000054840 0.000019105 0.000047506 19 1 0.000019243 0.000021320 0.000041301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223251 RMS 0.000317577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007076059 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 5.92045 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.745416 -1.168063 -0.503052 2 6 0 1.623152 -1.550912 0.136504 3 6 0 0.713964 -0.580627 0.769966 4 6 0 1.069501 0.857606 0.651159 5 6 0 2.312360 1.188773 -0.065113 6 6 0 3.100859 0.241576 -0.608631 7 1 0 -1.065325 -0.359615 1.949098 8 1 0 3.422171 -1.889057 -0.960124 9 1 0 1.347955 -2.601775 0.223918 10 6 0 -0.388765 -1.007993 1.411291 11 6 0 0.298285 1.840887 1.146766 12 1 0 2.561053 2.248242 -0.138048 13 1 0 4.018491 0.488641 -1.139148 14 1 0 0.535493 2.890488 1.042981 15 8 0 -1.711140 1.208320 -0.779798 16 16 0 -2.133288 -0.138671 -0.749159 17 8 0 -3.233734 -0.822258 -0.188822 18 1 0 -0.633357 1.673780 1.668595 19 1 0 -0.659820 -2.050237 1.498774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.468290 1.472871 0.000000 4 C 2.871276 2.524352 1.486282 0.000000 5 C 2.435981 2.832231 2.526461 1.472215 0.000000 6 C 1.457590 2.439642 2.876424 2.468396 1.346968 7 H 4.603083 3.454359 2.145942 2.779164 4.226501 8 H 1.089378 2.133871 3.469811 3.959223 3.392015 9 H 2.130004 1.089811 2.187499 3.496768 3.921973 10 C 3.676061 2.442878 1.345343 2.486925 3.781749 11 C 4.214751 3.778915 2.485658 1.344337 2.439345 12 H 3.440691 3.922831 3.498390 2.186652 1.090707 13 H 2.184034 3.394807 3.963326 3.469565 2.134156 14 H 4.872967 4.661623 3.486406 2.138060 2.698326 15 O 5.058130 4.423852 3.388691 3.146840 4.086528 16 S 4.992191 4.109704 3.257286 3.634737 4.689756 17 O 5.997379 4.922003 4.069641 4.695246 5.900738 18 H 4.920186 4.223479 2.775817 2.145004 3.452278 19 H 4.047366 2.705008 2.139672 3.487772 4.665918 6 7 8 9 10 6 C 0.000000 7 H 4.925494 0.000000 8 H 2.183206 5.562409 0.000000 9 H 3.442449 3.718528 2.492448 0.000000 10 C 4.221253 1.080446 4.574179 2.639354 0.000000 11 C 3.673368 2.710236 5.301899 4.657328 2.942470 12 H 2.130621 4.930286 4.305180 5.012514 4.658856 13 H 1.088366 6.008494 2.457864 4.305855 5.307406 14 H 4.040502 3.734546 5.932065 5.612122 4.023439 15 O 4.911133 3.212845 5.998095 4.988219 3.385497 16 S 5.249822 2.910319 5.828506 4.374107 2.909747 17 O 6.437006 3.080055 6.784839 4.932434 3.269359 18 H 4.602318 2.097611 6.004272 4.928799 2.705168 19 H 4.882240 1.795948 4.768104 2.441436 1.080462 11 12 13 14 15 11 C 0.000000 12 H 2.633782 0.000000 13 H 4.570986 2.494499 0.000000 14 H 1.081065 2.431091 4.760445 0.000000 15 O 2.854747 4.443525 5.785823 3.346577 0.000000 16 S 3.664114 5.301665 6.195966 4.417008 1.411925 17 O 4.620746 6.558209 7.430770 5.432209 2.605915 18 H 1.080827 3.714596 5.561265 1.799440 2.715308 19 H 4.022776 5.615170 5.940634 5.103655 4.112828 16 17 18 19 16 S 0.000000 17 O 1.411471 0.000000 18 H 3.373471 4.054894 0.000000 19 H 3.298241 3.313751 3.727981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332805 0.6141180 0.5488182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6281633250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000487 0.000131 0.000395 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115633388236E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063689 -0.000066159 -0.000143453 2 6 -0.000018602 0.000039297 -0.000001721 3 6 0.000221712 0.000102871 0.000216898 4 6 0.000379359 0.000072817 0.000266695 5 6 0.000365217 -0.000058979 0.000165886 6 6 0.000131334 -0.000106436 -0.000024950 7 1 0.000035237 0.000022520 0.000039889 8 1 -0.000026261 -0.000003855 -0.000024411 9 1 -0.000013809 0.000009445 -0.000005097 10 6 0.000295542 0.000201328 0.000401748 11 6 0.000576476 0.000129376 0.000436231 12 1 0.000044087 -0.000012327 0.000022190 13 1 0.000007520 -0.000016344 -0.000007912 14 1 0.000061271 0.000004069 0.000046487 15 8 -0.001000431 0.000147638 -0.000481870 16 16 -0.001139140 0.000057566 -0.000831221 17 8 0.000074880 -0.000560820 -0.000157158 18 1 0.000052103 0.000017785 0.000044569 19 1 0.000017193 0.000020208 0.000037199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139140 RMS 0.000295960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007529586 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 6.18959 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.744063 -1.169612 -0.506129 2 6 0 1.622780 -1.550198 0.136415 3 6 0 0.718599 -0.578346 0.774750 4 6 0 1.077719 0.859196 0.656919 5 6 0 2.320167 1.187721 -0.061464 6 6 0 3.103952 0.239132 -0.609296 7 1 0 -1.056862 -0.353468 1.958339 8 1 0 3.416823 -1.891709 -0.967292 9 1 0 1.344423 -2.600350 0.222465 10 6 0 -0.382354 -1.003627 1.420165 11 6 0 0.310819 1.843772 1.156365 12 1 0 2.572438 2.246472 -0.132325 13 1 0 4.021096 0.484310 -1.141557 14 1 0 0.551342 2.892813 1.054995 15 8 0 -1.727504 1.210881 -0.787588 16 16 0 -2.142207 -0.137958 -0.756146 17 8 0 -3.233220 -0.832009 -0.190983 18 1 0 -0.620343 1.678240 1.679538 19 1 0 -0.655626 -2.045229 1.508120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468350 1.472927 0.000000 4 C 2.871488 2.524518 1.486397 0.000000 5 C 2.436069 2.832261 2.526513 1.472305 0.000000 6 C 1.457642 2.439601 2.876415 2.468482 1.346945 7 H 4.602904 3.454281 2.145627 2.778612 4.226014 8 H 1.089359 2.133867 3.469877 3.959412 3.392059 9 H 2.129989 1.089820 2.187504 3.496904 3.922012 10 C 3.675955 2.442810 1.345184 2.486858 3.781647 11 C 4.214860 3.778964 2.485673 1.344237 2.439465 12 H 3.440758 3.922853 3.498443 2.186693 1.090695 13 H 2.184042 3.394754 3.963327 3.469658 2.134139 14 H 4.873235 4.661771 3.486467 2.138021 2.698622 15 O 5.073547 4.438665 3.409641 3.174833 4.112352 16 S 5.000245 4.119007 3.274415 3.654995 4.706675 17 O 5.995098 4.919728 4.076010 4.707792 5.910684 18 H 4.920023 4.223226 2.775533 2.144761 3.452289 19 H 4.047442 2.705137 2.139643 3.487794 4.665930 6 7 8 9 10 6 C 0.000000 7 H 4.925069 0.000000 8 H 2.183238 5.562317 0.000000 9 H 3.442445 3.718589 2.492497 0.000000 10 C 4.221077 1.080416 4.574100 2.639274 0.000000 11 C 3.673421 2.709535 5.301980 4.657330 2.942407 12 H 2.130593 4.929745 4.305194 5.012543 4.658773 13 H 1.088378 6.008069 2.457840 4.305841 5.307236 14 H 4.040756 3.733724 5.932307 5.612212 4.023354 15 O 4.931436 3.230645 6.010197 4.998243 3.404064 16 S 5.261743 2.931356 5.832927 4.379228 2.929640 17 O 6.440658 3.095985 6.778547 4.924711 3.279129 18 H 4.602192 2.096691 6.004078 4.928458 2.704870 19 H 4.882231 1.796035 4.768236 2.441570 1.080439 11 12 13 14 15 11 C 0.000000 12 H 2.633972 0.000000 13 H 4.571076 2.494469 0.000000 14 H 1.081024 2.431525 4.760769 0.000000 15 O 2.886914 4.471166 5.805137 3.378927 0.000000 16 S 3.688128 5.320013 6.206615 4.440834 1.411500 17 O 4.640621 6.571617 7.433801 5.454325 2.607013 18 H 1.080821 3.714780 5.561206 1.799469 2.744257 19 H 4.022695 5.615172 5.940630 5.103562 4.125706 16 17 18 19 16 S 0.000000 17 O 1.411179 0.000000 18 H 3.398117 4.077661 0.000000 19 H 3.312779 3.317053 3.727579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240436 0.6108335 0.5466994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2848703655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000488 0.000129 0.000394 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117050694529E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058525 -0.000062040 -0.000127727 2 6 -0.000019013 0.000037288 -0.000000039 3 6 0.000205624 0.000095766 0.000200663 4 6 0.000353338 0.000067648 0.000246727 5 6 0.000338954 -0.000057073 0.000149906 6 6 0.000122731 -0.000100859 -0.000021006 7 1 0.000033382 0.000020705 0.000037415 8 1 -0.000024404 -0.000003422 -0.000021666 9 1 -0.000013081 0.000009227 -0.000004575 10 6 0.000273141 0.000188515 0.000369149 11 6 0.000538938 0.000118527 0.000402760 12 1 0.000040792 -0.000011848 0.000019842 13 1 0.000007014 -0.000015458 -0.000007014 14 1 0.000057007 0.000003566 0.000042276 15 8 -0.000946254 0.000140035 -0.000435734 16 16 -0.001063005 0.000053901 -0.000776576 17 8 0.000088458 -0.000520042 -0.000149781 18 1 0.000049363 0.000016477 0.000041593 19 1 0.000015540 0.000019085 0.000033787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063005 RMS 0.000276138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008060913 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 6.45873 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742729 -1.171174 -0.509076 2 6 0 1.622382 -1.549481 0.136369 3 6 0 0.723223 -0.576065 0.779512 4 6 0 1.085942 0.860754 0.662627 5 6 0 2.327933 1.186630 -0.057920 6 6 0 3.107052 0.236646 -0.609926 7 1 0 -1.048309 -0.347363 1.967716 8 1 0 3.411526 -1.894376 -0.974210 9 1 0 1.340846 -2.598904 0.221072 10 6 0 -0.375988 -0.999255 1.428953 11 6 0 0.323360 1.846628 1.165870 12 1 0 2.583742 2.244648 -0.126824 13 1 0 4.023717 0.479925 -1.143908 14 1 0 0.567138 2.895091 1.066730 15 8 0 -1.744082 1.213533 -0.795143 16 16 0 -2.151111 -0.137218 -0.763184 17 8 0 -3.232457 -0.841782 -0.193157 18 1 0 -0.607203 1.682697 1.690601 19 1 0 -0.651539 -2.040205 1.517270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468404 1.472976 0.000000 4 C 2.871683 2.524668 1.486498 0.000000 5 C 2.436152 2.832287 2.526555 1.472387 0.000000 6 C 1.457690 2.439560 2.876401 2.468560 1.346925 7 H 4.602731 3.454202 2.145334 2.778099 4.225558 8 H 1.089340 2.133864 3.469937 3.959586 3.392102 9 H 2.129977 1.089828 2.187508 3.497025 3.922045 10 C 3.675855 2.442745 1.345038 2.486791 3.781544 11 C 4.214964 3.779006 2.485680 1.344147 2.439584 12 H 3.440819 3.922869 3.498485 2.186733 1.090683 13 H 2.184048 3.394702 3.963322 3.469743 2.134124 14 H 4.873487 4.661902 3.486515 2.137986 2.698903 15 O 5.089218 4.453655 3.430713 3.202902 4.138300 16 S 5.008324 4.128309 3.291548 3.675241 4.723537 17 O 5.992592 4.917203 4.082167 4.720123 5.920361 18 H 4.919878 4.222992 2.775270 2.144542 3.452308 19 H 4.047512 2.705257 2.139618 3.487810 4.665934 6 7 8 9 10 6 C 0.000000 7 H 4.924666 0.000000 8 H 2.183269 5.562222 0.000000 9 H 3.442439 3.718637 2.492544 0.000000 10 C 4.220906 1.080391 4.574025 2.639199 0.000000 11 C 3.673477 2.708880 5.302059 4.657325 2.942338 12 H 2.130566 4.929241 4.305208 5.012566 4.658686 13 H 1.088391 6.007666 2.457820 4.305827 5.307070 14 H 4.040999 3.732955 5.932536 5.612285 4.023261 15 O 4.951981 3.248674 6.022579 5.008408 3.422676 16 S 5.273665 2.952651 5.837385 4.384338 2.949514 17 O 6.444073 3.111964 6.772039 4.916723 3.288685 18 H 4.602084 2.095832 6.003903 4.928135 2.704587 19 H 4.882215 1.796119 4.768358 2.441695 1.080419 11 12 13 14 15 11 C 0.000000 12 H 2.634161 0.000000 13 H 4.571169 2.494441 0.000000 14 H 1.080986 2.431941 4.761080 0.000000 15 O 2.919024 4.498879 5.824716 3.411151 0.000000 16 S 3.712129 5.338265 6.217259 4.464567 1.411106 17 O 4.660294 6.584726 7.436591 5.476172 2.608058 18 H 1.080816 3.714963 5.561162 1.799497 2.773362 19 H 4.022609 5.615163 5.940618 5.103461 4.138564 16 17 18 19 16 S 0.000000 17 O 1.410904 0.000000 18 H 3.422982 4.100427 0.000000 19 H 3.327243 3.320077 3.727199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149421 0.6075815 0.5445828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9453834110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118371828519E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054002 -0.000058217 -0.000113941 2 6 -0.000018559 0.000035091 0.000002268 3 6 0.000191301 0.000088533 0.000186841 4 6 0.000328877 0.000062440 0.000228398 5 6 0.000314112 -0.000055239 0.000135291 6 6 0.000113898 -0.000095327 -0.000018315 7 1 0.000031731 0.000018947 0.000035218 8 1 -0.000022732 -0.000003003 -0.000019259 9 1 -0.000012275 0.000008944 -0.000003969 10 6 0.000253959 0.000175690 0.000341510 11 6 0.000502797 0.000108139 0.000371167 12 1 0.000037687 -0.000011368 0.000017718 13 1 0.000006418 -0.000014575 -0.000006324 14 1 0.000052920 0.000003099 0.000038377 15 8 -0.000894059 0.000132871 -0.000392911 16 16 -0.000994012 0.000052135 -0.000728081 17 8 0.000101102 -0.000481305 -0.000143556 18 1 0.000046606 0.000015198 0.000038593 19 1 0.000014233 0.000017947 0.000030973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994012 RMS 0.000257907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008683328 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 6.72787 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.741412 -1.172750 -0.511903 2 6 0 1.621975 -1.548769 0.136387 3 6 0 0.727850 -0.573800 0.784278 4 6 0 1.094158 0.862272 0.668284 5 6 0 2.335642 1.185498 -0.054481 6 6 0 3.110139 0.234126 -0.610542 7 1 0 -1.039643 -0.341323 1.977264 8 1 0 3.406274 -1.897053 -0.980906 9 1 0 1.337259 -2.597448 0.219774 10 6 0 -0.369631 -0.994902 1.437713 11 6 0 0.335874 1.849443 1.175253 12 1 0 2.594942 2.242773 -0.121544 13 1 0 4.026321 0.475497 -1.146237 14 1 0 0.582837 2.897315 1.078161 15 8 0 -1.760850 1.216278 -0.802443 16 16 0 -2.160011 -0.136432 -0.770299 17 8 0 -3.231432 -0.851568 -0.195353 18 1 0 -0.593989 1.687131 1.701716 19 1 0 -0.647501 -2.035193 1.526311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871864 2.524802 1.486587 0.000000 5 C 2.436230 2.832308 2.526588 1.472463 0.000000 6 C 1.457733 2.439518 2.876381 2.468632 1.346907 7 H 4.602565 3.454123 2.145062 2.777621 4.225130 8 H 1.089321 2.133862 3.469990 3.959745 3.392143 9 H 2.129968 1.089837 2.187509 3.497131 3.922075 10 C 3.675761 2.442685 1.344904 2.486724 3.781441 11 C 4.215063 3.779040 2.485682 1.344068 2.439701 12 H 3.440876 3.922880 3.498518 2.186770 1.090671 13 H 2.184053 3.394652 3.963310 3.469822 2.134111 14 H 4.873723 4.662017 3.486550 2.137954 2.699170 15 O 5.105119 4.468825 3.451911 3.231011 4.164330 16 S 5.016441 4.137656 3.308737 3.695477 4.740337 17 O 5.989843 4.914438 4.088122 4.732213 5.929738 18 H 4.919748 4.222771 2.775024 2.144344 3.452333 19 H 4.047574 2.705368 2.139596 3.487820 4.665930 6 7 8 9 10 6 C 0.000000 7 H 4.924284 0.000000 8 H 2.183297 5.562126 0.000000 9 H 3.442432 3.718674 2.492590 0.000000 10 C 4.220741 1.080370 4.573953 2.639129 0.000000 11 C 3.673535 2.708270 5.302133 4.657312 2.942265 12 H 2.130542 4.928768 4.305220 5.012584 4.658596 13 H 1.088402 6.007283 2.457801 4.305814 5.306907 14 H 4.041231 3.732238 5.932749 5.612343 4.023161 15 O 4.972724 3.266961 6.035218 5.018737 3.441382 16 S 5.285577 2.974275 5.841889 4.389504 2.969469 17 O 6.447219 3.128027 6.765299 4.908499 3.298083 18 H 4.601991 2.095032 6.003743 4.927828 2.704318 19 H 4.882192 1.796199 4.768470 2.441812 1.080401 11 12 13 14 15 11 C 0.000000 12 H 2.634346 0.000000 13 H 4.571263 2.494415 0.000000 14 H 1.080949 2.432341 4.761379 0.000000 15 O 2.951005 4.526615 5.844511 3.443170 0.000000 16 S 3.736083 5.356405 6.227881 4.488166 1.410740 17 O 4.679711 6.597501 7.439103 5.497690 2.609052 18 H 1.080811 3.715144 5.561129 1.799523 2.802513 19 H 4.022520 5.615145 5.940597 5.103352 4.151470 16 17 18 19 16 S 0.000000 17 O 1.410646 0.000000 18 H 3.447994 4.123101 0.000000 19 H 3.341765 3.322919 3.726838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059553 0.6043621 0.5424707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6096460960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119603848581E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050031 -0.000054686 -0.000101850 2 6 -0.000017418 0.000032731 0.000005005 3 6 0.000178543 0.000081215 0.000175096 4 6 0.000305874 0.000057192 0.000211438 5 6 0.000290673 -0.000053496 0.000121941 6 6 0.000105023 -0.000089883 -0.000016565 7 1 0.000030269 0.000017247 0.000033280 8 1 -0.000021229 -0.000002596 -0.000017144 9 1 -0.000011421 0.000008604 -0.000003308 10 6 0.000237703 0.000162920 0.000318239 11 6 0.000467881 0.000098282 0.000341075 12 1 0.000034765 -0.000010895 0.000015809 13 1 0.000005766 -0.000013704 -0.000005794 14 1 0.000048995 0.000002683 0.000034736 15 8 -0.000843858 0.000126205 -0.000352889 16 16 -0.000931507 0.000051941 -0.000684860 17 8 0.000112904 -0.000444516 -0.000138488 18 1 0.000043828 0.000013964 0.000035591 19 1 0.000013239 0.000016793 0.000028687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931507 RMS 0.000241111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009404974 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 6.99701 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740108 -1.174339 -0.514621 2 6 0 1.621575 -1.548073 0.136488 3 6 0 0.732494 -0.571566 0.789077 4 6 0 1.102354 0.863741 0.673888 5 6 0 2.343281 1.184326 -0.051150 6 6 0 3.113195 0.231573 -0.611159 7 1 0 -1.030834 -0.335372 1.987030 8 1 0 3.401060 -1.899735 -0.987404 9 1 0 1.333695 -2.595996 0.218606 10 6 0 -0.363241 -0.990594 1.446508 11 6 0 0.348323 1.852205 1.184482 12 1 0 2.606019 2.240847 -0.116482 13 1 0 4.028883 0.471038 -1.148576 14 1 0 0.598389 2.899474 1.089248 15 8 0 -1.777788 1.219124 -0.809462 16 16 0 -2.168920 -0.135579 -0.777513 17 8 0 -3.230130 -0.861356 -0.197584 18 1 0 -0.580760 1.691520 1.712806 19 1 0 -0.643449 -2.030220 1.535335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473059 0.000000 4 C 2.872030 2.524922 1.486664 0.000000 5 C 2.436304 2.832326 2.526613 1.472533 0.000000 6 C 1.457773 2.439476 2.876357 2.468697 1.346891 7 H 4.602405 3.454045 2.144809 2.777176 4.224726 8 H 1.089303 2.133861 3.470037 3.959891 3.392182 9 H 2.129960 1.089845 2.187509 3.497224 3.922100 10 C 3.675672 2.442628 1.344781 2.486657 3.781337 11 C 4.215157 3.779067 2.485678 1.343998 2.439816 12 H 3.440929 3.922886 3.498543 2.186805 1.090659 13 H 2.184057 3.394602 3.963294 3.469893 2.134099 14 H 4.873942 4.662117 3.486575 2.137923 2.699424 15 O 5.121228 4.484180 3.473243 3.259117 4.190401 16 S 5.024609 4.147094 3.326033 3.715702 4.757070 17 O 5.986837 4.911439 4.093882 4.744032 5.938785 18 H 4.919629 4.222562 2.774793 2.144165 3.452362 19 H 4.047630 2.705471 2.139577 3.487825 4.665918 6 7 8 9 10 6 C 0.000000 7 H 4.923920 0.000000 8 H 2.183323 5.562029 0.000000 9 H 3.442423 3.718702 2.492636 0.000000 10 C 4.220580 1.080352 4.573885 2.639063 0.000000 11 C 3.673593 2.707702 5.302201 4.657291 2.942190 12 H 2.130520 4.928323 4.305231 5.012599 4.658503 13 H 1.088413 6.006917 2.457784 4.305801 5.306748 14 H 4.041451 3.731570 5.932946 5.612387 4.023058 15 O 4.993625 3.285538 6.048091 5.029253 3.460230 16 S 5.297473 2.996306 5.846450 4.394794 2.989614 17 O 6.450063 3.144216 6.758308 4.900071 3.307385 18 H 4.601909 2.094292 6.003594 4.927532 2.704065 19 H 4.882163 1.796275 4.768573 2.441921 1.080384 11 12 13 14 15 11 C 0.000000 12 H 2.634528 0.000000 13 H 4.571356 2.494390 0.000000 14 H 1.080914 2.432725 4.761664 0.000000 15 O 2.982776 4.554328 5.864474 3.474895 0.000000 16 S 3.759950 5.374421 6.238464 4.511579 1.410399 17 O 4.698813 6.609908 7.441299 5.518817 2.609998 18 H 1.080807 3.715322 5.561105 1.799547 2.831584 19 H 4.022428 5.615118 5.940568 5.103238 4.164496 16 17 18 19 16 S 0.000000 17 O 1.410403 0.000000 18 H 3.473073 4.145591 0.000000 19 H 3.356485 3.325683 3.726497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970638 0.6011752 0.5403651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2775912685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000486 0.000121 0.000392 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120753206824E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.49D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046510 -0.000051439 -0.000091214 2 6 -0.000015764 0.000030246 0.000007986 3 6 0.000167167 0.000073841 0.000165130 4 6 0.000284245 0.000051921 0.000195625 5 6 0.000268616 -0.000051854 0.000109761 6 6 0.000096287 -0.000084584 -0.000015474 7 1 0.000029002 0.000015606 0.000031597 8 1 -0.000019879 -0.000002202 -0.000015283 9 1 -0.000010544 0.000008217 -0.000002634 10 6 0.000224111 0.000150286 0.000298806 11 6 0.000434110 0.000089013 0.000312267 12 1 0.000032024 -0.000010432 0.000014086 13 1 0.000005086 -0.000012852 -0.000005378 14 1 0.000045212 0.000002330 0.000031303 15 8 -0.000795738 0.000120084 -0.000315334 16 16 -0.000874929 0.000053000 -0.000646155 17 8 0.000123949 -0.000409589 -0.000134562 18 1 0.000041038 0.000012786 0.000032617 19 1 0.000012517 0.000015624 0.000026856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874929 RMS 0.000225636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010238074 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 7.26615 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738815 -1.175943 -0.517239 2 6 0 1.621200 -1.547402 0.136687 3 6 0 0.737172 -0.569380 0.793936 4 6 0 1.110517 0.865149 0.679436 5 6 0 2.350835 1.183111 -0.047926 6 6 0 3.116206 0.228993 -0.611792 7 1 0 -1.021849 -0.329539 1.997064 8 1 0 3.395878 -1.902419 -0.993728 9 1 0 1.330184 -2.594561 0.217595 10 6 0 -0.356775 -0.986355 1.455402 11 6 0 0.360667 1.854901 1.193515 12 1 0 2.616953 2.238872 -0.111634 13 1 0 4.031379 0.466558 -1.150946 14 1 0 0.613740 2.901563 1.099945 15 8 0 -1.794873 1.222077 -0.816172 16 16 0 -2.177849 -0.134638 -0.784848 17 8 0 -3.228539 -0.871138 -0.199864 18 1 0 -0.567578 1.695848 1.723795 19 1 0 -0.639316 -2.025317 1.544436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872184 2.525030 1.486731 0.000000 5 C 2.436374 2.832340 2.526631 1.472597 0.000000 6 C 1.457809 2.439435 2.876330 2.468755 1.346878 7 H 4.602251 3.453969 2.144573 2.776762 4.224344 8 H 1.089285 2.133860 3.470080 3.960023 3.392219 9 H 2.129953 1.089853 2.187508 3.497306 3.922121 10 C 3.675587 2.442574 1.344666 2.486592 3.781234 11 C 4.215243 3.779086 2.485670 1.343935 2.439927 12 H 3.440978 3.922890 3.498559 2.186838 1.090647 13 H 2.184059 3.394554 3.963273 3.469958 2.134088 14 H 4.874144 4.662202 3.486592 2.137895 2.699664 15 O 5.137528 4.499723 3.494713 3.287177 4.216469 16 S 5.032844 4.156669 3.343487 3.735914 4.773729 17 O 5.983556 4.908214 4.099458 4.755551 5.947473 18 H 4.919517 4.222360 2.774574 2.144002 3.452394 19 H 4.047679 2.705566 2.139561 3.487826 4.665900 6 7 8 9 10 6 C 0.000000 7 H 4.923574 0.000000 8 H 2.183348 5.561933 0.000000 9 H 3.442414 3.718722 2.492681 0.000000 10 C 4.220422 1.080337 4.573819 2.639001 0.000000 11 C 3.673650 2.707179 5.302262 4.657263 2.942116 12 H 2.130499 4.927903 4.305241 5.012609 4.658407 13 H 1.088424 6.006567 2.457769 4.305788 5.306591 14 H 4.041659 3.730950 5.933127 5.612416 4.022954 15 O 5.014647 3.304447 6.061180 5.039978 3.479274 16 S 5.309350 3.018833 5.851078 4.400273 3.010059 17 O 6.452578 3.160585 6.751049 4.891463 3.316656 18 H 4.601835 2.093616 6.003452 4.927245 2.703828 19 H 4.882128 1.796348 4.768665 2.442022 1.080369 11 12 13 14 15 11 C 0.000000 12 H 2.634706 0.000000 13 H 4.571446 2.494367 0.000000 14 H 1.080881 2.433094 4.761935 0.000000 15 O 3.014243 4.581971 5.884565 3.506222 0.000000 16 S 3.783682 5.392300 6.248998 4.534747 1.410081 17 O 4.717540 6.621913 7.443144 5.539483 2.610897 18 H 1.080802 3.715496 5.561087 1.799569 2.860445 19 H 4.022337 5.615084 5.940531 5.103123 4.177721 16 17 18 19 16 S 0.000000 17 O 1.410173 0.000000 18 H 3.498134 4.167804 0.000000 19 H 3.371545 3.328481 3.726175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882497 0.5980212 0.5382677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9491534407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121825947406E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043367 -0.000048478 -0.000081841 2 6 -0.000013739 0.000027663 0.000011065 3 6 0.000156996 0.000066453 0.000156697 4 6 0.000263929 0.000046664 0.000180796 5 6 0.000247924 -0.000050309 0.000098665 6 6 0.000087839 -0.000079483 -0.000014833 7 1 0.000027923 0.000014023 0.000030146 8 1 -0.000018665 -0.000001824 -0.000013642 9 1 -0.000009663 0.000007791 -0.000001960 10 6 0.000212943 0.000137878 0.000282710 11 6 0.000401475 0.000080371 0.000284620 12 1 0.000029459 -0.000009979 0.000012539 13 1 0.000004411 -0.000012026 -0.000005040 14 1 0.000041573 0.000002043 0.000028056 15 8 -0.000749832 0.000114523 -0.000280068 16 16 -0.000823800 0.000055053 -0.000611288 17 8 0.000134310 -0.000376481 -0.000131747 18 1 0.000038250 0.000011674 0.000029705 19 1 0.000012037 0.000014443 0.000025420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823800 RMS 0.000211396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011191883 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 7.53528 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737532 -1.177562 -0.519764 2 6 0 1.620863 -1.546767 0.137000 3 6 0 0.741896 -0.567258 0.798879 4 6 0 1.118629 0.866489 0.684919 5 6 0 2.358289 1.181851 -0.044812 6 6 0 3.119159 0.226388 -0.612449 7 1 0 -1.012648 -0.323852 2.007423 8 1 0 3.390726 -1.905099 -0.999899 9 1 0 1.326753 -2.593157 0.216763 10 6 0 -0.350188 -0.982216 1.464463 11 6 0 0.372859 1.857521 1.202308 12 1 0 2.627726 2.236849 -0.106998 13 1 0 4.033793 0.462066 -1.153363 14 1 0 0.628826 2.903574 1.110194 15 8 0 -1.812086 1.225147 -0.822543 16 16 0 -2.186809 -0.133587 -0.792325 17 8 0 -3.226643 -0.880904 -0.202209 18 1 0 -0.554505 1.700095 1.734600 19 1 0 -0.635031 -2.020515 1.553708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347072 0.000000 3 C 2.468573 1.473127 0.000000 4 C 2.872325 2.525125 1.486790 0.000000 5 C 2.436440 2.832351 2.526643 1.472656 0.000000 6 C 1.457842 2.439394 2.876300 2.468808 1.346865 7 H 4.602103 3.453894 2.144353 2.776377 4.223982 8 H 1.089267 2.133860 3.470118 3.960143 3.392254 9 H 2.129949 1.089860 2.187506 3.497376 3.922140 10 C 3.675505 2.442523 1.344559 2.486528 3.781130 11 C 4.215322 3.779096 2.485658 1.343878 2.440034 12 H 3.441023 3.922889 3.498569 2.186868 1.090635 13 H 2.184060 3.394507 3.963249 3.470017 2.134079 14 H 4.874329 4.662273 3.486600 2.137869 2.699891 15 O 5.154000 4.515459 3.516326 3.315143 4.242496 16 S 5.041162 4.166424 3.361148 3.756105 4.790310 17 O 5.979986 4.904768 4.104857 4.766736 5.955770 18 H 4.919408 4.222163 2.774369 2.143854 3.452427 19 H 4.047721 2.705653 2.139545 3.487824 4.665875 6 7 8 9 10 6 C 0.000000 7 H 4.923243 0.000000 8 H 2.183370 5.561837 0.000000 9 H 3.442405 3.718737 2.492725 0.000000 10 C 4.220267 1.080325 4.573755 2.638943 0.000000 11 C 3.673704 2.706700 5.302315 4.657225 2.942044 12 H 2.130480 4.927503 4.305251 5.012616 4.658309 13 H 1.088433 6.006230 2.457754 4.305775 5.306435 14 H 4.041855 3.730380 5.933290 5.612431 4.022852 15 O 5.035756 3.323734 6.074468 5.050932 3.498570 16 S 5.321206 3.041948 5.855787 4.406003 3.030914 17 O 6.454734 3.177194 6.743505 4.882700 3.325966 18 H 4.601767 2.093009 6.003312 4.926964 2.703610 19 H 4.882085 1.796419 4.768748 2.442117 1.080355 11 12 13 14 15 11 C 0.000000 12 H 2.634880 0.000000 13 H 4.571533 2.494346 0.000000 14 H 1.080848 2.433450 4.762191 0.000000 15 O 3.045308 4.609498 5.904747 3.537038 0.000000 16 S 3.807226 5.410027 6.259476 4.557601 1.409783 17 O 4.735827 6.633482 7.444608 5.559615 2.611750 18 H 1.080797 3.715667 5.561072 1.799588 2.888955 19 H 4.022249 5.615041 5.940485 5.103009 4.191224 16 17 18 19 16 S 0.000000 17 O 1.409955 0.000000 18 H 3.523089 4.189643 0.000000 19 H 3.387091 3.331428 3.725875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794972 0.5949002 0.5361805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6242823470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000483 0.000110 0.000391 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122827855442E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040532 -0.000045803 -0.000073543 2 6 -0.000011462 0.000025018 0.000014112 3 6 0.000147864 0.000059099 0.000149581 4 6 0.000244878 0.000041454 0.000166849 5 6 0.000228583 -0.000048863 0.000088568 6 6 0.000079800 -0.000074625 -0.000014466 7 1 0.000027024 0.000012505 0.000028902 8 1 -0.000017571 -0.000001465 -0.000012191 9 1 -0.000008801 0.000007338 -0.000001319 10 6 0.000203973 0.000125784 0.000269492 11 6 0.000370015 0.000072385 0.000258101 12 1 0.000027068 -0.000009537 0.000011155 13 1 0.000003761 -0.000011233 -0.000004749 14 1 0.000038080 0.000001827 0.000024981 15 8 -0.000706311 0.000109510 -0.000247032 16 16 -0.000777675 0.000057865 -0.000579662 17 8 0.000144050 -0.000345154 -0.000129994 18 1 0.000035487 0.000010635 0.000026888 19 1 0.000011767 0.000013259 0.000024327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777675 RMS 0.000198332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012279219 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 7.80442 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.736260 -1.179199 -0.522203 2 6 0 1.620580 -1.546179 0.137439 3 6 0 0.746682 -0.565219 0.803928 4 6 0 1.126674 0.867749 0.690328 5 6 0 2.365630 1.180546 -0.041808 6 6 0 3.122043 0.223761 -0.613139 7 1 0 -1.003188 -0.318341 2.018168 8 1 0 3.385602 -1.907774 -1.005934 9 1 0 1.323427 -2.591799 0.216129 10 6 0 -0.343434 -0.978203 1.473753 11 6 0 0.384852 1.860054 1.210811 12 1 0 2.638317 2.234779 -0.102569 13 1 0 4.036110 0.457571 -1.155835 14 1 0 0.643581 2.905503 1.119934 15 8 0 -1.829406 1.228345 -0.828543 16 16 0 -2.195810 -0.132403 -0.799958 17 8 0 -3.224429 -0.890644 -0.204639 18 1 0 -0.541609 1.704246 1.745139 19 1 0 -0.630525 -2.015849 1.563246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468606 1.473156 0.000000 4 C 2.872454 2.525209 1.486841 0.000000 5 C 2.436502 2.832359 2.526650 1.472711 0.000000 6 C 1.457873 2.439354 2.876266 2.468855 1.346855 7 H 4.601959 3.453822 2.144148 2.776019 4.223636 8 H 1.089249 2.133860 3.470153 3.960251 3.392286 9 H 2.129946 1.089868 2.187503 3.497435 3.922156 10 C 3.675426 2.442475 1.344460 2.486465 3.781025 11 C 4.215390 3.779097 2.485643 1.343828 2.440137 12 H 3.441065 3.922886 3.498572 2.186897 1.090622 13 H 2.184060 3.394461 3.963220 3.470070 2.134070 14 H 4.874496 4.662328 3.486603 2.137846 2.700106 15 O 5.170630 4.531391 3.538087 3.342964 4.268438 16 S 5.049578 4.176399 3.379058 3.776263 4.806803 17 O 5.976112 4.901107 4.110088 4.777553 5.963648 18 H 4.919301 4.221970 2.774174 2.143717 3.452460 19 H 4.047755 2.705733 2.139530 3.487817 4.665842 6 7 8 9 10 6 C 0.000000 7 H 4.922924 0.000000 8 H 2.183390 5.561742 0.000000 9 H 3.442394 3.718749 2.492769 0.000000 10 C 4.220114 1.080315 4.573693 2.638889 0.000000 11 C 3.673753 2.706268 5.302357 4.657179 2.941979 12 H 2.130462 4.927119 4.305259 5.012620 4.658205 13 H 1.088442 6.005902 2.457741 4.305763 5.306278 14 H 4.042036 3.729859 5.933434 5.612432 4.022755 15 O 5.056919 3.343447 6.087941 5.062134 3.518172 16 S 5.333040 3.065739 5.860592 4.412040 3.052284 17 O 6.456506 3.194106 6.735662 4.873804 3.335385 18 H 4.601701 2.092478 6.003173 4.926686 2.703416 19 H 4.882035 1.796486 4.768820 2.442206 1.080342 11 12 13 14 15 11 C 0.000000 12 H 2.635050 0.000000 13 H 4.571615 2.494327 0.000000 14 H 1.080816 2.433794 4.762431 0.000000 15 O 3.075867 4.636862 5.924989 3.567224 0.000000 16 S 3.830522 5.427585 6.269892 4.580066 1.409505 17 O 4.753603 6.644582 7.445662 5.579133 2.612558 18 H 1.080792 3.715833 5.561058 1.799604 2.916975 19 H 4.022166 5.614989 5.940429 5.102899 4.205088 16 17 18 19 16 S 0.000000 17 O 1.409748 0.000000 18 H 3.547842 4.211011 0.000000 19 H 3.403266 3.334643 3.725601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707931 0.5918133 0.5341051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3029583652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000482 0.000104 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123764550528E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037951 -0.000043404 -0.000066186 2 6 -0.000009058 0.000022350 0.000017049 3 6 0.000139642 0.000051838 0.000143591 4 6 0.000227063 0.000036321 0.000153705 5 6 0.000210577 -0.000047506 0.000079419 6 6 0.000072268 -0.000070060 -0.000014247 7 1 0.000026303 0.000011052 0.000027844 8 1 -0.000016586 -0.000001129 -0.000010909 9 1 -0.000007967 0.000006868 -0.000000710 10 6 0.000196962 0.000114107 0.000258715 11 6 0.000339817 0.000065067 0.000232762 12 1 0.000024847 -0.000009107 0.000009916 13 1 0.000003152 -0.000010481 -0.000004494 14 1 0.000034741 0.000001676 0.000022074 15 8 -0.000665322 0.000104997 -0.000216239 16 16 -0.000736144 0.000061248 -0.000550753 17 8 0.000153217 -0.000315592 -0.000129227 18 1 0.000032764 0.000009674 0.000024182 19 1 0.000011673 0.000012081 0.000023509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736144 RMS 0.000186391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013503018 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 8.07355 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.734998 -1.180855 -0.524561 2 6 0 1.620363 -1.545650 0.138012 3 6 0 0.751540 -0.563279 0.809102 4 6 0 1.134632 0.868920 0.695651 5 6 0 2.372842 1.179192 -0.038918 6 6 0 3.124850 0.221114 -0.613863 7 1 0 -0.993428 -0.313040 2.029354 8 1 0 3.380506 -1.910440 -1.011850 9 1 0 1.320230 -2.590500 0.215705 10 6 0 -0.336469 -0.974346 1.483331 11 6 0 0.396594 1.862491 1.218973 12 1 0 2.648705 2.232661 -0.098347 13 1 0 4.038322 0.453083 -1.158366 14 1 0 0.657936 2.907345 1.129098 15 8 0 -1.846811 1.231680 -0.834145 16 16 0 -2.204859 -0.131066 -0.807759 17 8 0 -3.221883 -0.900347 -0.207171 18 1 0 -0.528956 1.708287 1.755331 19 1 0 -0.625727 -2.011350 1.573137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468636 1.473183 0.000000 4 C 2.872572 2.525281 1.486885 0.000000 5 C 2.436561 2.832365 2.526651 1.472761 0.000000 6 C 1.457901 2.439314 2.876230 2.468896 1.346845 7 H 4.601820 3.453752 2.143956 2.775686 4.223302 8 H 1.089231 2.133860 3.470183 3.960347 3.392316 9 H 2.129944 1.089875 2.187499 3.497483 3.922169 10 C 3.675348 2.442429 1.344368 2.486405 3.780917 11 C 4.215448 3.779089 2.485627 1.343782 2.440235 12 H 3.441105 3.922880 3.498568 2.186924 1.090610 13 H 2.184059 3.394415 3.963188 3.470117 2.134062 14 H 4.874644 4.662368 3.486601 2.137824 2.700310 15 O 5.187402 4.547520 3.559995 3.370589 4.294253 16 S 5.058107 4.186628 3.397256 3.796369 4.823198 17 O 5.971922 4.897235 4.115157 4.787966 5.971076 18 H 4.919192 4.221776 2.773992 2.143591 3.452492 19 H 4.047781 2.705805 2.139515 3.487808 4.665801 6 7 8 9 10 6 C 0.000000 7 H 4.922614 0.000000 8 H 2.183409 5.561646 0.000000 9 H 3.442384 3.718758 2.492812 0.000000 10 C 4.219961 1.080307 4.573631 2.638841 0.000000 11 C 3.673798 2.705885 5.302388 4.657122 2.941923 12 H 2.130445 4.926747 4.305266 5.012620 4.658097 13 H 1.088450 6.005581 2.457728 4.305751 5.306120 14 H 4.042204 3.729389 5.933557 5.612417 4.022667 15 O 5.078107 3.363636 6.101585 5.073598 3.538132 16 S 5.344850 3.090289 5.865503 4.418433 3.074264 17 O 6.457870 3.211384 6.727506 4.864795 3.344980 18 H 4.601637 2.092029 6.003030 4.926409 2.703249 19 H 4.881976 1.796551 4.768883 2.442290 1.080330 11 12 13 14 15 11 C 0.000000 12 H 2.635216 0.000000 13 H 4.571691 2.494309 0.000000 14 H 1.080785 2.434127 4.762657 0.000000 15 O 3.105814 4.664013 5.945260 3.596656 0.000000 16 S 3.853501 5.444957 6.280244 4.602059 1.409245 17 O 4.770800 6.655177 7.446282 5.597958 2.613323 18 H 1.080787 3.715995 5.561042 1.799617 2.944364 19 H 4.022091 5.614926 5.940361 5.102796 4.219396 16 17 18 19 16 S 0.000000 17 O 1.409552 0.000000 18 H 3.572296 4.231813 0.000000 19 H 3.420204 3.338241 3.725354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6621277 0.5887615 0.5320436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9852080144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124641521411E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035597 -0.000041281 -0.000059641 2 6 -0.000006613 0.000019695 0.000019799 3 6 0.000132180 0.000044723 0.000138578 4 6 0.000210454 0.000031310 0.000141362 5 6 0.000193878 -0.000046232 0.000071130 6 6 0.000065312 -0.000065814 -0.000014082 7 1 0.000025742 0.000009669 0.000026930 8 1 -0.000015691 -0.000000817 -0.000009768 9 1 -0.000007171 0.000006390 -0.000000149 10 6 0.000191668 0.000102948 0.000249927 11 6 0.000310975 0.000058409 0.000208647 12 1 0.000022792 -0.000008686 0.000008810 13 1 0.000002592 -0.000009773 -0.000004261 14 1 0.000031565 0.000001582 0.000019333 15 8 -0.000627040 0.000100921 -0.000187732 16 16 -0.000698722 0.000065017 -0.000524071 17 8 0.000161828 -0.000287775 -0.000129368 18 1 0.000030114 0.000008791 0.000021625 19 1 0.000011734 0.000010922 0.000022929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698722 RMS 0.000175523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014865721 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 8.34267 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733750 -1.182532 -0.526839 2 6 0 1.620223 -1.545189 0.138728 3 6 0 0.756482 -0.561455 0.814418 4 6 0 1.142482 0.869995 0.700872 5 6 0 2.379911 1.177789 -0.036143 6 6 0 3.127572 0.218449 -0.614624 7 1 0 -0.983330 -0.307977 2.041032 8 1 0 3.375441 -1.913094 -1.017655 9 1 0 1.317180 -2.589275 0.215501 10 6 0 -0.329252 -0.970673 1.493250 11 6 0 0.408033 1.864823 1.226743 12 1 0 2.658869 2.230499 -0.094330 13 1 0 4.040420 0.448609 -1.160952 14 1 0 0.671821 2.909095 1.137621 15 8 0 -1.864281 1.235161 -0.839324 16 16 0 -2.213959 -0.129556 -0.815730 17 8 0 -3.218995 -0.910001 -0.209825 18 1 0 -0.516613 1.712202 1.765099 19 1 0 -0.620572 -2.007053 1.583459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872678 2.525343 1.486922 0.000000 5 C 2.436617 2.832369 2.526647 1.472807 0.000000 6 C 1.457927 2.439274 2.876192 2.468931 1.346837 7 H 4.601684 3.453685 2.143777 2.775378 4.222978 8 H 1.089214 2.133861 3.470210 3.960432 3.392344 9 H 2.129944 1.089883 2.187495 3.497521 3.922179 10 C 3.675273 2.442387 1.344281 2.486347 3.780806 11 C 4.215494 3.779070 2.485610 1.343741 2.440328 12 H 3.441142 3.922872 3.498558 2.186949 1.090597 13 H 2.184057 3.394370 3.963151 3.470158 2.134055 14 H 4.874772 4.662393 3.486596 2.137803 2.700503 15 O 5.204304 4.563848 3.582052 3.397967 4.319903 16 S 5.066759 4.197138 3.415764 3.816397 4.839479 17 O 5.967406 4.893157 4.120070 4.797941 5.978024 18 H 4.919078 4.221581 2.773821 2.143475 3.452523 19 H 4.047798 2.705870 2.139499 3.487796 4.665750 6 7 8 9 10 6 C 0.000000 7 H 4.922311 0.000000 8 H 2.183426 5.561550 0.000000 9 H 3.442374 3.718767 2.492856 0.000000 10 C 4.219808 1.080300 4.573571 2.638798 0.000000 11 C 3.673836 2.705553 5.302404 4.657053 2.941879 12 H 2.130430 4.926383 4.305272 5.012618 4.657980 13 H 1.088458 6.005263 2.457716 4.305740 5.305957 14 H 4.042357 3.728972 5.933657 5.612385 4.022589 15 O 5.099293 3.384346 6.115390 5.085338 3.558500 16 S 5.356632 3.115665 5.870534 4.425224 3.096932 17 O 6.458805 3.229084 6.719030 4.855692 3.354811 18 H 4.601571 2.091672 6.002880 4.926130 2.703114 19 H 4.881906 1.796615 4.768935 2.442371 1.080319 11 12 13 14 15 11 C 0.000000 12 H 2.635378 0.000000 13 H 4.571760 2.494293 0.000000 14 H 1.080755 2.434452 4.762866 0.000000 15 O 3.135047 4.690906 5.965535 3.625214 0.000000 16 S 3.876091 5.462118 6.290526 4.623495 1.409001 17 O 4.787348 6.665235 7.446446 5.616008 2.614046 18 H 1.080781 3.716152 5.561024 1.799626 2.970992 19 H 4.022026 5.614851 5.940279 5.102702 4.234223 16 17 18 19 16 S 0.000000 17 O 1.409365 0.000000 18 H 3.596350 4.251957 0.000000 19 H 3.438021 3.342333 3.725139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534948 0.5857468 0.5299981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6711097129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000477 0.000087 0.000389 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125464105406E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033436 -0.000039420 -0.000053792 2 6 -0.000004187 0.000017080 0.000022347 3 6 0.000125332 0.000037831 0.000134384 4 6 0.000195013 0.000026475 0.000129792 5 6 0.000178452 -0.000045028 0.000063664 6 6 0.000058951 -0.000061916 -0.000013932 7 1 0.000025325 0.000008365 0.000026136 8 1 -0.000014884 -0.000000535 -0.000008757 9 1 -0.000006427 0.000005912 0.000000357 10 6 0.000187841 0.000092401 0.000242696 11 6 0.000283606 0.000052382 0.000185843 12 1 0.000020898 -0.000008275 0.000007826 13 1 0.000002096 -0.000009116 -0.000004040 14 1 0.000028564 0.000001529 0.000016766 15 8 -0.000591551 0.000097216 -0.000161566 16 16 -0.000664926 0.000069002 -0.000499165 17 8 0.000169877 -0.000261692 -0.000130301 18 1 0.000027551 0.000007987 0.000019222 19 1 0.000011907 0.000009801 0.000022520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664926 RMS 0.000165665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016367150 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 8.61180 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732518 -1.184233 -0.529040 2 6 0 1.620170 -1.544807 0.139589 3 6 0 0.761515 -0.559763 0.819885 4 6 0 1.150204 0.870964 0.705979 5 6 0 2.386822 1.176335 -0.033485 6 6 0 3.130203 0.215770 -0.615419 7 1 0 -0.972861 -0.303181 2.053241 8 1 0 3.370409 -1.915733 -1.023357 9 1 0 1.314295 -2.588135 0.215522 10 6 0 -0.321751 -0.967208 1.503550 11 6 0 0.419119 1.867042 1.234073 12 1 0 2.668790 2.228293 -0.090516 13 1 0 4.042403 0.444156 -1.163586 14 1 0 0.685167 2.910752 1.145443 15 8 0 -1.881798 1.238797 -0.844062 16 16 0 -2.223110 -0.127856 -0.823866 17 8 0 -3.215753 -0.919593 -0.212619 18 1 0 -0.504642 1.715980 1.774371 19 1 0 -0.615005 -2.002986 1.594276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473229 0.000000 4 C 2.872772 2.525394 1.486954 0.000000 5 C 2.436670 2.832371 2.526638 1.472849 0.000000 6 C 1.457951 2.439236 2.876149 2.468962 1.346829 7 H 4.601549 3.453622 2.143609 2.775092 4.222661 8 H 1.089196 2.133861 3.470234 3.960504 3.392370 9 H 2.129946 1.089889 2.187491 3.497548 3.922188 10 C 3.675197 2.442348 1.344200 2.486292 3.780691 11 C 4.215526 3.779038 2.485592 1.343704 2.440417 12 H 3.441176 3.922861 3.498540 2.186973 1.090584 13 H 2.184055 3.394326 3.963109 3.470195 2.134048 14 H 4.874878 4.662401 3.486587 2.137785 2.700686 15 O 5.221324 4.580372 3.604253 3.425049 4.345349 16 S 5.075539 4.207945 3.434595 3.836315 4.855625 17 O 5.962557 4.888875 4.124827 4.807441 5.984468 18 H 4.918957 4.221383 2.773662 2.143368 3.452553 19 H 4.047806 2.705928 2.139482 3.487782 4.665689 6 7 8 9 10 6 C 0.000000 7 H 4.922011 0.000000 8 H 2.183441 5.561454 0.000000 9 H 3.442364 3.718778 2.492900 0.000000 10 C 4.219651 1.080295 4.573510 2.638762 0.000000 11 C 3.673867 2.705275 5.302404 4.656972 2.941849 12 H 2.130416 4.926021 4.305277 5.012614 4.657854 13 H 1.088464 6.004944 2.457705 4.305729 5.305789 14 H 4.042495 3.728608 5.933732 5.612336 4.022524 15 O 5.120452 3.405617 6.129347 5.097366 3.579314 16 S 5.368379 3.141911 5.875692 4.432441 3.120343 17 O 6.459292 3.247252 6.710225 4.846511 3.364929 18 H 4.601503 2.091413 6.002719 4.925845 2.703015 19 H 4.881825 1.796677 4.768976 2.442449 1.080308 11 12 13 14 15 11 C 0.000000 12 H 2.635538 0.000000 13 H 4.571822 2.494280 0.000000 14 H 1.080726 2.434771 4.763060 0.000000 15 O 3.163472 4.717498 5.985792 3.652790 0.000000 16 S 3.898218 5.479044 6.300734 4.644286 1.408773 17 O 4.803180 6.674724 7.446138 5.633209 2.614728 18 H 1.080775 3.716307 5.561002 1.799632 2.996741 19 H 4.021974 5.614762 5.940181 5.102619 4.249637 16 17 18 19 16 S 0.000000 17 O 1.409188 0.000000 18 H 3.619903 4.271357 0.000000 19 H 3.456809 3.347014 3.724959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448930 0.5827717 0.5279710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3608027774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126237415611E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031465 -0.000037803 -0.000048559 2 6 -0.000001868 0.000014546 0.000024661 3 6 0.000118979 0.000031218 0.000130867 4 6 0.000180677 0.000021863 0.000118991 5 6 0.000164272 -0.000043886 0.000056966 6 6 0.000053199 -0.000058377 -0.000013752 7 1 0.000025029 0.000007139 0.000025398 8 1 -0.000014148 -0.000000284 -0.000007855 9 1 -0.000005735 0.000005441 0.000000812 10 6 0.000185164 0.000082572 0.000236582 11 6 0.000257812 0.000046955 0.000164424 12 1 0.000019164 -0.000007876 0.000006955 13 1 0.000001661 -0.000008510 -0.000003829 14 1 0.000025743 0.000001506 0.000014373 15 8 -0.000558922 0.000093709 -0.000137767 16 16 -0.000634232 0.000073087 -0.000475550 17 8 0.000177391 -0.000237286 -0.000131935 18 1 0.000025103 0.000007253 0.000016987 19 1 0.000012175 0.000008734 0.000022233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634232 RMS 0.000156741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018011579 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 8.88092 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.731304 -1.185958 -0.531163 2 6 0 1.620210 -1.544512 0.140600 3 6 0 0.766641 -0.558213 0.825507 4 6 0 1.157777 0.871822 0.710955 5 6 0 2.393564 1.174830 -0.030945 6 6 0 3.132742 0.213076 -0.616246 7 1 0 -0.961998 -0.298673 2.066004 8 1 0 3.365415 -1.918357 -1.028960 9 1 0 1.311585 -2.587093 0.215768 10 6 0 -0.313940 -0.963971 1.514255 11 6 0 0.429808 1.869141 1.240920 12 1 0 2.678452 2.226044 -0.086904 13 1 0 4.044269 0.439730 -1.166258 14 1 0 0.697916 2.912314 1.152514 15 8 0 -1.899347 1.242594 -0.848348 16 16 0 -2.232304 -0.125954 -0.832155 17 8 0 -3.212151 -0.929110 -0.215572 18 1 0 -0.493099 1.719610 1.783088 19 1 0 -0.608981 -1.999174 1.605632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468707 1.473250 0.000000 4 C 2.872856 2.525435 1.486981 0.000000 5 C 2.436720 2.832371 2.526624 1.472888 0.000000 6 C 1.457974 2.439198 2.876103 2.468986 1.346822 7 H 4.601416 3.453563 2.143452 2.774827 4.222346 8 H 1.089177 2.133863 3.470254 3.960564 3.392393 9 H 2.129950 1.089896 2.187487 3.497565 3.922194 10 C 3.675122 2.442314 1.344124 2.486239 3.780568 11 C 4.215542 3.778994 2.485574 1.343670 2.440502 12 H 3.441209 3.922847 3.498515 2.186995 1.090571 13 H 2.184052 3.394283 3.963062 3.470226 2.134042 14 H 4.874962 4.662391 3.486576 2.137768 2.700860 15 O 5.238453 4.597093 3.626595 3.451797 4.370563 16 S 5.084447 4.219055 3.453746 3.856085 4.871614 17 O 5.957367 4.884393 4.129430 4.816438 5.990383 18 H 4.918826 4.221177 2.773515 2.143270 3.452582 19 H 4.047804 2.705981 2.139463 3.487765 4.665615 6 7 8 9 10 6 C 0.000000 7 H 4.921712 0.000000 8 H 2.183455 5.561356 0.000000 9 H 3.442355 3.718793 2.492945 0.000000 10 C 4.219490 1.080291 4.573451 2.638736 0.000000 11 C 3.673890 2.705052 5.302385 4.656876 2.941836 12 H 2.130404 4.925656 4.305282 5.012607 4.657716 13 H 1.088470 6.004620 2.457695 4.305719 5.305612 14 H 4.042619 3.728299 5.933781 5.612268 4.022474 15 O 5.141565 3.427473 6.143448 5.109690 3.600602 16 S 5.380081 3.169043 5.880978 4.440101 3.144524 17 O 6.459318 3.265919 6.701089 4.837267 3.375373 18 H 4.601431 2.091261 6.002545 4.925552 2.702957 19 H 4.881730 1.796738 4.769007 2.442528 1.080298 11 12 13 14 15 11 C 0.000000 12 H 2.635697 0.000000 13 H 4.571876 2.494269 0.000000 14 H 1.080697 2.435086 4.763239 0.000000 15 O 3.191013 4.743755 6.006016 3.679292 0.000000 16 S 3.919806 5.495709 6.310862 4.664350 1.408561 17 O 4.818240 6.683618 7.445344 5.649497 2.615369 18 H 1.080769 3.716461 5.560975 1.799634 3.021511 19 H 4.021935 5.614656 5.940064 5.102549 4.265691 16 17 18 19 16 S 0.000000 17 O 1.409019 0.000000 18 H 3.642860 4.289941 0.000000 19 H 3.476627 3.352359 3.724819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6363254 0.5798390 0.5259648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0544820475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000470 0.000067 0.000387 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126966232596E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029662 -0.000036413 -0.000043835 2 6 0.000000304 0.000012119 0.000026721 3 6 0.000112981 0.000024971 0.000127864 4 6 0.000167382 0.000017532 0.000108958 5 6 0.000151283 -0.000042796 0.000050971 6 6 0.000048039 -0.000055205 -0.000013522 7 1 0.000024822 0.000005999 0.000024684 8 1 -0.000013476 -0.000000068 -0.000007047 9 1 -0.000005101 0.000004984 0.000001214 10 6 0.000183319 0.000073536 0.000231131 11 6 0.000233684 0.000042072 0.000144438 12 1 0.000017579 -0.000007488 0.000006182 13 1 0.000001287 -0.000007958 -0.000003628 14 1 0.000023112 0.000001491 0.000012158 15 8 -0.000529132 0.000090317 -0.000116314 16 16 -0.000606018 0.000077106 -0.000452778 17 8 0.000184312 -0.000214528 -0.000134135 18 1 0.000022786 0.000006589 0.000014923 19 1 0.000012498 0.000007741 0.000022013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606018 RMS 0.000148650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019780544 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 9.15003 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.730111 -1.187710 -0.533207 2 6 0 1.620347 -1.544312 0.141759 3 6 0 0.771861 -0.556816 0.831283 4 6 0 1.165185 0.872566 0.715788 5 6 0 2.400126 1.173274 -0.028524 6 6 0 3.135185 0.210370 -0.617098 7 1 0 -0.950732 -0.294466 2.079323 8 1 0 3.360465 -1.920965 -1.034463 9 1 0 1.309059 -2.586156 0.216240 10 6 0 -0.305808 -0.960976 1.525375 11 6 0 0.440062 1.871119 1.247252 12 1 0 2.687842 2.223756 -0.083489 13 1 0 4.046021 0.435334 -1.168955 14 1 0 0.710021 2.913780 1.158795 15 8 0 -1.916917 1.246554 -0.852180 16 16 0 -2.241529 -0.123840 -0.840573 17 8 0 -3.208183 -0.938542 -0.218702 18 1 0 -0.482030 1.723085 1.791201 19 1 0 -0.602475 -1.995634 1.617549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468724 1.473268 0.000000 4 C 2.872928 2.525466 1.487003 0.000000 5 C 2.436768 2.832370 2.526604 1.472924 0.000000 6 C 1.457995 2.439160 2.876053 2.469006 1.346816 7 H 4.601283 3.453509 2.143306 2.774581 4.222029 8 H 1.089159 2.133864 3.470271 3.960612 3.392415 9 H 2.129955 1.089903 2.187482 3.497572 3.922199 10 C 3.675047 2.442284 1.344054 2.486188 3.780437 11 C 4.215541 3.778935 2.485556 1.343639 2.440583 12 H 3.441240 3.922832 3.498481 2.187016 1.090557 13 H 2.184049 3.394239 3.963009 3.470251 2.134036 14 H 4.875023 4.662364 3.486564 2.137752 2.701027 15 O 5.255688 4.614010 3.649072 3.478181 4.395525 16 S 5.093475 4.230461 3.473196 3.875665 4.887421 17 O 5.951834 4.879712 4.133877 4.824907 5.995754 18 H 4.918684 4.220964 2.773380 2.143179 3.452610 19 H 4.047792 2.706028 2.139442 3.487745 4.665527 6 7 8 9 10 6 C 0.000000 7 H 4.921409 0.000000 8 H 2.183468 5.561258 0.000000 9 H 3.442346 3.718814 2.492991 0.000000 10 C 4.219322 1.080287 4.573392 2.638720 0.000000 11 C 3.673905 2.704886 5.302347 4.656763 2.941842 12 H 2.130394 4.925283 4.305286 5.012597 4.657564 13 H 1.088475 6.004287 2.457686 4.305709 5.305424 14 H 4.042727 3.728044 5.933801 5.612179 4.022440 15 O 5.162623 3.449923 6.157692 5.122315 3.622379 16 S 5.391724 3.197040 5.886390 4.448205 3.169467 17 O 6.458873 3.285093 6.691619 4.827968 3.386161 18 H 4.601354 2.091222 6.002354 4.925247 2.702943 19 H 4.881619 1.796800 4.769029 2.442610 1.080289 11 12 13 14 15 11 C 0.000000 12 H 2.635856 0.000000 13 H 4.571923 2.494262 0.000000 14 H 1.080669 2.435401 4.763404 0.000000 15 O 3.217616 4.769656 6.026198 3.704656 0.000000 16 S 3.940787 5.512085 6.320902 4.683616 1.408363 17 O 4.832485 6.691899 7.444058 5.664822 2.615971 18 H 1.080763 3.716614 5.560942 1.799633 3.045233 19 H 4.021912 5.614531 5.939926 5.102494 4.282418 16 17 18 19 16 S 0.000000 17 O 1.408859 0.000000 18 H 3.665133 4.307653 0.000000 19 H 3.497496 3.358419 3.724719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6277999 0.5769519 0.5239818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7523840275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000057 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127654876492E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028016 -0.000035230 -0.000039537 2 6 0.000002272 0.000009822 0.000028529 3 6 0.000107217 0.000019160 0.000125190 4 6 0.000155051 0.000013533 0.000099677 5 6 0.000139406 -0.000041750 0.000045611 6 6 0.000043448 -0.000052378 -0.000013221 7 1 0.000024666 0.000004952 0.000023953 8 1 -0.000012856 0.000000112 -0.000006318 9 1 -0.000004524 0.000004547 0.000001567 10 6 0.000181947 0.000065360 0.000225906 11 6 0.000211286 0.000037680 0.000125904 12 1 0.000016138 -0.000007117 0.000005499 13 1 0.000000975 -0.000007459 -0.000003428 14 1 0.000020677 0.000001464 0.000010127 15 8 -0.000502089 0.000086929 -0.000097139 16 16 -0.000579638 0.000080914 -0.000430379 17 8 0.000190588 -0.000193372 -0.000136773 18 1 0.000020613 0.000005989 0.000013027 19 1 0.000012840 0.000006842 0.000021806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579638 RMS 0.000141270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021659251 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 9.41915 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.728940 -1.189493 -0.535169 2 6 0 1.620581 -1.544209 0.143064 3 6 0 0.777170 -0.555576 0.837205 4 6 0 1.172414 0.873195 0.720465 5 6 0 2.406504 1.171665 -0.026222 6 6 0 3.137534 0.207649 -0.617971 7 1 0 -0.939068 -0.290563 2.093178 8 1 0 3.355563 -1.923562 -1.039862 9 1 0 1.306716 -2.585331 0.216933 10 6 0 -0.297356 -0.958226 1.536898 11 6 0 0.449857 1.872972 1.253047 12 1 0 2.696954 2.221428 -0.080268 13 1 0 4.047666 0.430967 -1.171663 14 1 0 0.721452 2.915153 1.164267 15 8 0 -1.934510 1.250679 -0.855564 16 16 0 -2.250768 -0.121512 -0.849091 17 8 0 -3.203846 -0.947883 -0.222027 18 1 0 -0.471468 1.726404 1.798676 19 1 0 -0.595477 -1.992372 1.630027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473285 0.000000 4 C 2.872989 2.525488 1.487021 0.000000 5 C 2.436814 2.832368 2.526578 1.472957 0.000000 6 C 1.458016 2.439124 2.875998 2.469020 1.346811 7 H 4.601148 3.453459 2.143169 2.774352 4.221708 8 H 1.089141 2.133866 3.470284 3.960648 3.392434 9 H 2.129963 1.089909 2.187478 3.497568 3.922203 10 C 3.674971 2.442260 1.343988 2.486139 3.780296 11 C 4.215522 3.778861 2.485539 1.343610 2.440661 12 H 3.441270 3.922816 3.498439 2.187036 1.090543 13 H 2.184045 3.394197 3.962949 3.470272 2.134030 14 H 4.875060 4.662318 3.486551 2.137738 2.701187 15 O 5.273032 4.631127 3.671680 3.504189 4.420233 16 S 5.102609 4.242143 3.492909 3.895012 4.903019 17 O 5.945955 4.874833 4.138160 4.832832 6.000571 18 H 4.918526 4.220738 2.773257 2.143095 3.452638 19 H 4.047769 2.706071 2.139418 3.487723 4.665424 6 7 8 9 10 6 C 0.000000 7 H 4.921100 0.000000 8 H 2.183480 5.561158 0.000000 9 H 3.442339 3.718844 2.493039 0.000000 10 C 4.219146 1.080285 4.573333 2.638716 0.000000 11 C 3.673911 2.704776 5.302285 4.656630 2.941867 12 H 2.130385 4.924898 4.305290 5.012586 4.657394 13 H 1.088479 6.003941 2.457678 4.305701 5.305222 14 H 4.042822 3.727844 5.933792 5.612067 4.022423 15 O 5.183628 3.472955 6.172086 5.135248 3.644642 16 S 5.403292 3.225846 5.891920 4.456736 3.195129 17 O 6.457951 3.304764 6.681815 4.818619 3.397294 18 H 4.601271 2.091300 6.002142 4.924927 2.702976 19 H 4.881491 1.796863 4.769041 2.442698 1.080281 11 12 13 14 15 11 C 0.000000 12 H 2.636019 0.000000 13 H 4.571962 2.494257 0.000000 14 H 1.080642 2.435720 4.763555 0.000000 15 O 3.243254 4.795195 6.046345 3.728851 0.000000 16 S 3.961101 5.528146 6.330842 4.702025 1.408179 17 O 4.845886 6.699557 7.442276 5.679157 2.616536 18 H 1.080756 3.716770 5.560904 1.799627 3.067865 19 H 4.021905 5.614385 5.939766 5.102454 4.299832 16 17 18 19 16 S 0.000000 17 O 1.408708 0.000000 18 H 3.686647 4.324458 0.000000 19 H 3.519394 3.365212 3.724663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6193289 0.5741139 0.5220238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4547663014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000461 0.000045 0.000383 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128307087173E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026498 -0.000034233 -0.000035571 2 6 0.000003999 0.000007680 0.000030068 3 6 0.000101583 0.000013861 0.000122658 4 6 0.000143583 0.000009920 0.000091101 5 6 0.000128574 -0.000040741 0.000040820 6 6 0.000039381 -0.000049881 -0.000012840 7 1 0.000024517 0.000004005 0.000023167 8 1 -0.000012278 0.000000257 -0.000005650 9 1 -0.000004007 0.000004135 0.000001872 10 6 0.000180665 0.000058086 0.000220494 11 6 0.000190647 0.000033725 0.000108824 12 1 0.000014830 -0.000006764 0.000004896 13 1 0.000000719 -0.000007014 -0.000003231 14 1 0.000018441 0.000001409 0.000008276 15 8 -0.000477660 0.000083412 -0.000080107 16 16 -0.000554426 0.000084370 -0.000407904 17 8 0.000196168 -0.000173725 -0.000139729 18 1 0.000018596 0.000005449 0.000011294 19 1 0.000013166 0.000006050 0.000021564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554426 RMS 0.000134466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023634903 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 9.68826 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727794 -1.191310 -0.537045 2 6 0 1.620908 -1.544209 0.144512 3 6 0 0.782559 -0.554491 0.843257 4 6 0 1.179457 0.873709 0.724978 5 6 0 2.412697 1.170005 -0.024035 6 6 0 3.139793 0.204910 -0.618855 7 1 0 -0.927025 -0.286956 2.107526 8 1 0 3.350712 -1.926152 -1.045147 9 1 0 1.304552 -2.584620 0.217842 10 6 0 -0.288598 -0.955717 1.548794 11 6 0 0.459179 1.874705 1.258292 12 1 0 2.705790 2.219061 -0.077236 13 1 0 4.049213 0.426623 -1.174368 14 1 0 0.732197 2.916437 1.168925 15 8 0 -1.952137 1.254971 -0.858512 16 16 0 -2.259998 -0.118969 -0.857670 17 8 0 -3.199138 -0.957130 -0.225566 18 1 0 -0.461431 1.729568 1.805495 19 1 0 -0.587999 -1.989384 1.643039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346942 0.000000 3 C 2.468747 1.473301 0.000000 4 C 2.873039 2.525499 1.487035 0.000000 5 C 2.436857 2.832365 2.526546 1.472988 0.000000 6 C 1.458036 2.439089 2.875938 2.469028 1.346806 7 H 4.601012 3.453415 2.143041 2.774139 4.221378 8 H 1.089122 2.133868 3.470294 3.960671 3.392452 9 H 2.129973 1.089915 2.187474 3.497553 3.922206 10 C 3.674894 2.442242 1.343927 2.486093 3.780143 11 C 4.215483 3.778769 2.485523 1.343584 2.440738 12 H 3.441299 3.922797 3.498388 2.187056 1.090529 13 H 2.184042 3.394154 3.962881 3.470288 2.134026 14 H 4.875072 4.662252 3.486537 2.137725 2.701344 15 O 5.290499 4.648453 3.694419 3.529827 4.444699 16 S 5.111827 4.254069 3.512831 3.914081 4.918382 17 O 5.939729 4.869750 4.142271 4.840207 6.004833 18 H 4.918351 4.220499 2.773146 2.143017 3.452666 19 H 4.047736 2.706111 2.139392 3.487698 4.665303 6 7 8 9 10 6 C 0.000000 7 H 4.920782 0.000000 8 H 2.183492 5.561056 0.000000 9 H 3.442332 3.718884 2.493090 0.000000 10 C 4.218960 1.080283 4.573276 2.638727 0.000000 11 C 3.673907 2.704725 5.302199 4.656476 2.941913 12 H 2.130379 4.924495 4.305295 5.012574 4.657204 13 H 1.088483 6.003579 2.457672 4.305694 5.305005 14 H 4.042902 3.727695 5.933751 5.611932 4.022424 15 O 5.204596 3.496538 6.186645 5.148496 3.667373 16 S 5.414764 3.255368 5.897552 4.465666 3.221434 17 O 6.456552 3.324899 6.671676 4.809216 3.408754 18 H 4.601181 2.091499 6.001907 4.924587 2.703058 19 H 4.881345 1.796928 4.769045 2.442793 1.080274 11 12 13 14 15 11 C 0.000000 12 H 2.636187 0.000000 13 H 4.571993 2.494257 0.000000 14 H 1.080616 2.436046 4.763695 0.000000 15 O 3.267932 4.820388 6.066475 3.751883 0.000000 16 S 3.980698 5.543872 6.340671 4.719535 1.408009 17 O 4.858437 6.706592 7.439999 5.692497 2.617064 18 H 1.080749 3.716930 5.560859 1.799618 3.089398 19 H 4.021915 5.614215 5.939580 5.102429 4.317924 16 17 18 19 16 S 0.000000 17 O 1.408564 0.000000 18 H 3.707341 4.340345 0.000000 19 H 3.542255 3.372726 3.724650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6109284 0.5713280 0.5200925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1618862297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000456 0.000034 0.000380 Rot= 1.000000 0.000032 -0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128925938566E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025093 -0.000033394 -0.000031856 2 6 0.000005463 0.000005705 0.000031326 3 6 0.000095987 0.000009136 0.000120075 4 6 0.000132889 0.000006733 0.000083165 5 6 0.000118690 -0.000039754 0.000036517 6 6 0.000035809 -0.000047696 -0.000012350 7 1 0.000024335 0.000003163 0.000022300 8 1 -0.000011728 0.000000364 -0.000005028 9 1 -0.000003547 0.000003752 0.000002132 10 6 0.000179092 0.000051731 0.000214525 11 6 0.000171767 0.000030161 0.000093175 12 1 0.000013640 -0.000006433 0.000004355 13 1 0.000000513 -0.000006620 -0.000003032 14 1 0.000016403 0.000001317 0.000006606 15 8 -0.000455640 0.000079659 -0.000065036 16 16 -0.000529751 0.000087333 -0.000384949 17 8 0.000200995 -0.000155496 -0.000142884 18 1 0.000016740 0.000004962 0.000009714 19 1 0.000013437 0.000005377 0.000021245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529751 RMS 0.000128097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025697803 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 9.95738 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.726673 -1.193168 -0.538829 2 6 0 1.621322 -1.544309 0.146097 3 6 0 0.788014 -0.553556 0.849421 4 6 0 1.186309 0.874115 0.729318 5 6 0 2.418711 1.168292 -0.021963 6 6 0 3.141969 0.202148 -0.619743 7 1 0 -0.914637 -0.283624 2.122303 8 1 0 3.345918 -1.928745 -1.050305 9 1 0 1.302556 -2.584024 0.218963 10 6 0 -0.279560 -0.953434 1.561019 11 6 0 0.468029 1.876323 1.262988 12 1 0 2.714359 2.216654 -0.074389 13 1 0 4.050673 0.422294 -1.177053 14 1 0 0.742266 2.917637 1.172781 15 8 0 -1.969822 1.259427 -0.861039 16 16 0 -2.269193 -0.116218 -0.866266 17 8 0 -3.194058 -0.966289 -0.229339 18 1 0 -0.451921 1.732587 1.811653 19 1 0 -0.580073 -1.986655 1.656537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468752 1.473315 0.000000 4 C 2.873078 2.525502 1.487047 0.000000 5 C 2.436900 2.832362 2.526508 1.473017 0.000000 6 C 1.458055 2.439055 2.875871 2.469031 1.346802 7 H 4.600873 3.453376 2.142921 2.773939 4.221036 8 H 1.089104 2.133870 3.470299 3.960681 3.392468 9 H 2.129986 1.089921 2.187471 3.497528 3.922208 10 C 3.674815 2.442230 1.343870 2.486047 3.779976 11 C 4.215423 3.778658 2.485507 1.343559 2.440813 12 H 3.441328 3.922778 3.498328 2.187075 1.090514 13 H 2.184038 3.394113 3.962805 3.470299 2.134021 14 H 4.875058 4.662165 3.486522 2.137713 2.701498 15 O 5.308117 4.666003 3.717290 3.555118 4.468957 16 S 5.121104 4.266196 3.532897 3.932828 4.933483 17 O 5.933153 4.864457 4.146199 4.847032 6.008545 18 H 4.918157 4.220244 2.773045 2.142947 3.452695 19 H 4.047694 2.706149 2.139363 3.487671 4.665165 6 7 8 9 10 6 C 0.000000 7 H 4.920451 0.000000 8 H 2.183503 5.560953 0.000000 9 H 3.442328 3.718936 2.493143 0.000000 10 C 4.218762 1.080282 4.573219 2.638755 0.000000 11 C 3.673894 2.704729 5.302086 4.656299 2.941979 12 H 2.130375 4.924069 4.305301 5.012560 4.656992 13 H 1.088486 6.003197 2.457667 4.305689 5.304770 14 H 4.042969 3.727598 5.933678 5.611770 4.022443 15 O 5.225559 3.520618 6.201400 5.162071 3.690543 16 S 5.426122 3.285482 5.903270 4.474950 3.248273 17 O 6.454680 3.345446 6.661200 4.799747 3.420503 18 H 4.601084 2.091821 6.001645 4.924224 2.703190 19 H 4.881179 1.796994 4.769042 2.442900 1.080268 11 12 13 14 15 11 C 0.000000 12 H 2.636362 0.000000 13 H 4.572018 2.494260 0.000000 14 H 1.080591 2.436383 4.763824 0.000000 15 O 3.291683 4.845272 6.086627 3.773792 0.000000 16 S 3.999541 5.559241 6.350377 4.736124 1.407853 17 O 4.870150 6.713012 7.437234 5.704863 2.617558 18 H 1.080741 3.717096 5.560808 1.799606 3.109853 19 H 4.021940 5.614019 5.939367 5.102419 4.336663 16 17 18 19 16 S 0.000000 17 O 1.408429 0.000000 18 H 3.727171 4.355329 0.000000 19 H 3.565978 3.380916 3.724681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6026174 0.5685973 0.5181884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8739839377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000450 0.000024 0.000376 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129513807061E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023761 -0.000032687 -0.000028317 2 6 0.000006632 0.000003911 0.000032301 3 6 0.000090369 0.000005035 0.000117243 4 6 0.000122882 0.000003998 0.000075803 5 6 0.000109663 -0.000038781 0.000032633 6 6 0.000032684 -0.000045797 -0.000011746 7 1 0.000024074 0.000002430 0.000021329 8 1 -0.000011196 0.000000434 -0.000004440 9 1 -0.000003142 0.000003401 0.000002352 10 6 0.000176881 0.000046284 0.000207720 11 6 0.000154600 0.000026955 0.000078901 12 1 0.000012561 -0.000006124 0.000003870 13 1 0.000000354 -0.000006276 -0.000002827 14 1 0.000014563 0.000001186 0.000005113 15 8 -0.000435799 0.000075526 -0.000051700 16 16 -0.000505070 0.000089701 -0.000361182 17 8 0.000205041 -0.000138544 -0.000146144 18 1 0.000015047 0.000004526 0.000008277 19 1 0.000013619 0.000004825 0.000020815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505070 RMS 0.000122031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027854590 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 10.22649 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725578 -1.195072 -0.540513 2 6 0 1.621813 -1.544510 0.147815 3 6 0 0.793521 -0.552761 0.855672 4 6 0 1.192972 0.874419 0.733480 5 6 0 2.424554 1.166524 -0.020003 6 6 0 3.144070 0.199355 -0.620626 7 1 0 -0.901951 -0.280537 2.137429 8 1 0 3.341185 -1.931355 -1.055318 9 1 0 1.300712 -2.583540 0.220287 10 6 0 -0.270282 -0.951355 1.573511 11 6 0 0.476420 1.877836 1.267143 12 1 0 2.722678 2.214205 -0.071721 13 1 0 4.052064 0.417963 -1.179703 14 1 0 0.751684 2.918760 1.175860 15 8 0 -1.987606 1.264048 -0.863160 16 16 0 -2.278323 -0.113266 -0.874833 17 8 0 -3.188601 -0.975371 -0.233366 18 1 0 -0.442928 1.735474 1.817157 19 1 0 -0.571747 -1.984161 1.670457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468753 1.473328 0.000000 4 C 2.873105 2.525495 1.487056 0.000000 5 C 2.436941 2.832360 2.526464 1.473043 0.000000 6 C 1.458074 2.439022 2.875798 2.469028 1.346799 7 H 4.600730 3.453344 2.142809 2.773752 4.220680 8 H 1.089085 2.133873 3.470301 3.960679 3.392482 9 H 2.130001 1.089927 2.187468 3.497492 3.922211 10 C 3.674735 2.442226 1.343818 2.486003 3.779794 11 C 4.215340 3.778528 2.485491 1.343536 2.440888 12 H 3.441358 3.922759 3.498258 2.187093 1.090499 13 H 2.184035 3.394071 3.962721 3.470306 2.134018 14 H 4.875019 4.662058 3.486507 2.137702 2.701651 15 O 5.325925 4.683799 3.740300 3.580104 4.493059 16 S 5.130409 4.278473 3.553030 3.951212 4.948297 17 O 5.926224 4.858941 4.149928 4.853318 6.011718 18 H 4.917941 4.219971 2.772955 2.142882 3.452726 19 H 4.047642 2.706185 2.139331 3.487641 4.665007 6 7 8 9 10 6 C 0.000000 7 H 4.920107 0.000000 8 H 2.183514 5.560848 0.000000 9 H 3.442325 3.719002 2.493199 0.000000 10 C 4.218551 1.080281 4.573164 2.638800 0.000000 11 C 3.673871 2.704788 5.301946 4.656097 2.942065 12 H 2.130373 4.923618 4.305308 5.012545 4.656755 13 H 1.088489 6.002793 2.457664 4.305685 5.304516 14 H 4.043024 3.727549 5.933572 5.611582 4.022478 15 O 5.246569 3.545127 6.216392 5.175985 3.714105 16 S 5.437342 3.316037 5.909051 4.484532 3.275517 17 O 6.452339 3.366339 6.650385 4.790192 3.432488 18 H 4.600979 2.092266 6.001354 4.923835 2.703372 19 H 4.880994 1.797063 4.769032 2.443020 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.636546 0.000000 13 H 4.572035 2.494268 0.000000 14 H 1.080567 2.436735 4.763945 0.000000 15 O 3.314566 4.869902 6.106854 3.794652 0.000000 16 S 4.017606 5.574237 6.359948 4.751785 1.407709 17 O 4.881056 6.718836 7.433987 5.716294 2.618020 18 H 1.080733 3.717271 5.560751 1.799590 3.129277 19 H 4.021983 5.613796 5.939127 5.102424 4.356000 16 17 18 19 16 S 0.000000 17 O 1.408301 0.000000 18 H 3.746108 4.369445 0.000000 19 H 3.590425 3.389709 3.724756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5944173 0.5659245 0.5163116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5912762782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000444 0.000014 0.000372 Rot= 1.000000 0.000043 -0.000057 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130072406698E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.10D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022478 -0.000032091 -0.000024896 2 6 0.000007500 0.000002300 0.000032983 3 6 0.000084687 0.000001591 0.000114002 4 6 0.000113480 0.000001724 0.000068930 5 6 0.000101408 -0.000037817 0.000029093 6 6 0.000029967 -0.000044150 -0.000011016 7 1 0.000023701 0.000001808 0.000020249 8 1 -0.000010670 0.000000467 -0.000003871 9 1 -0.000002790 0.000003084 0.000002533 10 6 0.000173737 0.000041714 0.000199877 11 6 0.000139078 0.000024083 0.000065943 12 1 0.000011578 -0.000005839 0.000003427 13 1 0.000000238 -0.000005977 -0.000002612 14 1 0.000012912 0.000001017 0.000003791 15 8 -0.000417884 0.000070869 -0.000039850 16 16 -0.000479955 0.000091410 -0.000336385 17 8 0.000208291 -0.000122721 -0.000149424 18 1 0.000013515 0.000004138 0.000006975 19 1 0.000013685 0.000004389 0.000020251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479955 RMS 0.000116156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030122886 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 10.49561 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724512 -1.197032 -0.542087 2 6 0 1.622370 -1.544809 0.149657 3 6 0 0.799059 -0.552092 0.861981 4 6 0 1.199452 0.874629 0.737456 5 6 0 2.430242 1.164699 -0.018154 6 6 0 3.146109 0.196519 -0.621494 7 1 0 -0.889024 -0.277655 2.152810 8 1 0 3.336516 -1.933997 -1.060161 9 1 0 1.299000 -2.583163 0.221810 10 6 0 -0.260811 -0.949449 1.586202 11 6 0 0.484376 1.879256 1.270769 12 1 0 2.730768 2.211709 -0.069232 13 1 0 4.053403 0.413612 -1.182300 14 1 0 0.760494 2.919815 1.178195 15 8 0 -2.005537 1.268832 -0.864887 16 16 0 -2.287354 -0.110123 -0.883323 17 8 0 -3.182765 -0.984394 -0.237672 18 1 0 -0.434429 1.738248 1.822023 19 1 0 -0.563082 -1.981869 1.684718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468749 1.473340 0.000000 4 C 2.873120 2.525480 1.487062 0.000000 5 C 2.436980 2.832357 2.526413 1.473068 0.000000 6 C 1.458092 2.438991 2.875719 2.469019 1.346796 7 H 4.600584 3.453317 2.142704 2.773575 4.220307 8 H 1.089067 2.133876 3.470300 3.960663 3.392496 9 H 2.130019 1.089933 2.187466 3.497446 3.922213 10 C 3.674652 2.442229 1.343769 2.485960 3.779596 11 C 4.215235 3.778378 2.485475 1.343514 2.440964 12 H 3.441387 3.922739 3.498179 2.187112 1.090484 13 H 2.184032 3.394030 3.962628 3.470308 2.134015 14 H 4.874954 4.661930 3.486491 2.137691 2.701804 15 O 5.343973 4.701870 3.763456 3.604838 4.517072 16 S 5.139709 4.290840 3.573146 3.969191 4.962801 17 O 5.918936 4.853186 4.153439 4.859081 6.014369 18 H 4.917702 4.219679 2.772874 2.142823 3.452759 19 H 4.047580 2.706221 2.139296 3.487608 4.664831 6 7 8 9 10 6 C 0.000000 7 H 4.919746 0.000000 8 H 2.183525 5.560742 0.000000 9 H 3.442325 3.719083 2.493259 0.000000 10 C 4.218325 1.080280 4.573110 2.638863 0.000000 11 C 3.673838 2.704901 5.301777 4.655868 2.942172 12 H 2.130374 4.923139 4.305316 5.012531 4.656493 13 H 1.088492 6.002365 2.457663 4.305684 5.304241 14 H 4.043067 3.727546 5.933433 5.611367 4.022529 15 O 5.267690 3.569974 6.231676 5.190254 3.738005 16 S 5.448403 3.346863 5.914871 4.494350 3.303013 17 O 6.449537 3.387497 6.639222 4.780524 3.444642 18 H 4.600865 2.092831 6.001033 4.923419 2.703603 19 H 4.880787 1.797135 4.769017 2.443155 1.080261 11 12 13 14 15 11 C 0.000000 12 H 2.636741 0.000000 13 H 4.572047 2.494280 0.000000 14 H 1.080544 2.437103 4.764058 0.000000 15 O 3.336662 4.894352 6.127227 3.814559 0.000000 16 S 4.034876 5.588846 6.369370 4.766524 1.407578 17 O 4.891197 6.724086 7.430267 5.726851 2.618452 18 H 1.080725 3.717457 5.560688 1.799571 3.147733 19 H 4.022040 5.613545 5.938859 5.102443 4.375868 16 17 18 19 16 S 0.000000 17 O 1.408182 0.000000 18 H 3.764134 4.382748 0.000000 19 H 3.615436 3.399012 3.724872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5863509 0.5633122 0.5144615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3139626374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130602886298E-01 A.U. after 14 cycles NFock= 13 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=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021208 -0.000031582 -0.000021544 2 6 0.000008060 0.000000874 0.000033367 3 6 0.000078927 -0.000001189 0.000110235 4 6 0.000104619 -0.000000089 0.000062467 5 6 0.000093835 -0.000036842 0.000025838 6 6 0.000027624 -0.000042728 -0.000010156 7 1 0.000023190 0.000001299 0.000019058 8 1 -0.000010139 0.000000463 -0.000003319 9 1 -0.000002489 0.000002802 0.000002675 10 6 0.000169452 0.000037966 0.000190911 11 6 0.000125111 0.000021529 0.000054228 12 1 0.000010680 -0.000005577 0.000003020 13 1 0.000000159 -0.000005722 -0.000002387 14 1 0.000011444 0.000000820 0.000002634 15 8 -0.000401631 0.000065532 -0.000029228 16 16 -0.000454126 0.000092456 -0.000310490 17 8 0.000210744 -0.000107870 -0.000152646 18 1 0.000012136 0.000003796 0.000005792 19 1 0.000013612 0.000004064 0.000019543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454126 RMS 0.000110393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032531810 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 10.76473 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723475 -1.199058 -0.543540 2 6 0 1.622977 -1.545202 0.151619 3 6 0 0.804609 -0.551532 0.868318 4 6 0 1.205756 0.874757 0.741243 5 6 0 2.435789 1.162813 -0.016414 6 6 0 3.148100 0.193627 -0.622336 7 1 0 -0.875923 -0.274932 2.168343 8 1 0 3.331919 -1.936692 -1.064809 9 1 0 1.297396 -2.582888 0.223524 10 6 0 -0.251203 -0.947682 1.599015 11 6 0 0.491927 1.880597 1.273885 12 1 0 2.738656 2.209161 -0.066919 13 1 0 4.054712 0.409216 -1.184826 14 1 0 0.768748 2.920814 1.179828 15 8 0 -2.023678 1.273778 -0.866226 16 16 0 -2.296251 -0.106800 -0.891686 17 8 0 -3.176543 -0.993379 -0.242283 18 1 0 -0.426394 1.740931 1.826270 19 1 0 -0.554154 -1.979737 1.699233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873125 2.525456 1.487067 0.000000 5 C 2.437020 2.832356 2.526357 1.473092 0.000000 6 C 1.458111 2.438961 2.875632 2.469004 1.346793 7 H 4.600433 3.453297 2.142605 2.773407 4.219917 8 H 1.089049 2.133880 3.470294 3.960636 3.392509 9 H 2.130041 1.089939 2.187465 3.497390 3.922217 10 C 3.674567 2.442240 1.343723 2.485918 3.779382 11 C 4.215106 3.778207 2.485459 1.343493 2.441042 12 H 3.441418 3.922720 3.498090 2.187131 1.090469 13 H 2.184030 3.393990 3.962525 3.470305 2.134012 14 H 4.874864 4.661782 3.486475 2.137681 2.701959 15 O 5.362323 4.720249 3.786767 3.629382 4.541072 16 S 5.148969 4.303235 3.593150 3.986723 4.976968 17 O 5.911283 4.847170 4.156709 4.864340 6.016515 18 H 4.917440 4.219366 2.772802 2.142769 3.452795 19 H 4.047511 2.706258 2.139258 3.487573 4.664635 6 7 8 9 10 6 C 0.000000 7 H 4.919369 0.000000 8 H 2.183536 5.560633 0.000000 9 H 3.442328 3.719179 2.493322 0.000000 10 C 4.218085 1.080278 4.573058 2.638945 0.000000 11 C 3.673796 2.705064 5.301579 4.655613 2.942297 12 H 2.130377 4.922630 4.305327 5.012516 4.656205 13 H 1.088494 6.001913 2.457665 4.305685 5.303946 14 H 4.043099 3.727585 5.933262 5.611124 4.022596 15 O 5.288997 3.595059 6.247317 5.204897 3.762175 16 S 5.459282 3.377776 5.920707 4.504331 3.330599 17 O 6.446280 3.408832 6.627704 4.770706 3.456888 18 H 4.600742 2.093512 6.000680 4.922972 2.703882 19 H 4.880561 1.797209 4.768998 2.443306 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.636950 0.000000 13 H 4.572052 2.494298 0.000000 14 H 1.080522 2.437491 4.764165 0.000000 15 O 3.358060 4.918704 6.147828 3.833628 0.000000 16 S 4.051343 5.603052 6.378630 4.780359 1.407459 17 O 4.900630 6.728788 7.426083 5.736604 2.618856 18 H 1.080717 3.717653 5.560618 1.799549 3.165294 19 H 4.022112 5.613266 5.938564 5.102475 4.396185 16 17 18 19 16 S 0.000000 17 O 1.408070 0.000000 18 H 3.781238 4.395303 0.000000 19 H 3.640831 3.408711 3.725028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5784424 0.5607628 0.5126372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0422434758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000431 -0.000004 0.000359 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131105973191E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019932 -0.000031134 -0.000018249 2 6 0.000008309 -0.000000369 0.000033462 3 6 0.000073104 -0.000003314 0.000105875 4 6 0.000096257 -0.000001466 0.000056338 5 6 0.000086866 -0.000035852 0.000022824 6 6 0.000025623 -0.000041506 -0.000009168 7 1 0.000022524 0.000000897 0.000017769 8 1 -0.000009597 0.000000422 -0.000002778 9 1 -0.000002233 0.000002556 0.000002781 10 6 0.000163906 0.000034970 0.000180838 11 6 0.000112590 0.000019292 0.000043674 12 1 0.000009858 -0.000005337 0.000002643 13 1 0.000000115 -0.000005505 -0.000002152 14 1 0.000010149 0.000000607 0.000001628 15 8 -0.000386780 0.000059340 -0.000019579 16 16 -0.000427475 0.000092895 -0.000283575 17 8 0.000212423 -0.000093831 -0.000155748 18 1 0.000010904 0.000003498 0.000004724 19 1 0.000013390 0.000003837 0.000018694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427475 RMS 0.000104700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035125187 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 11.03385 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722470 -1.201163 -0.544858 2 6 0 1.623620 -1.545684 0.153694 3 6 0 0.810144 -0.551062 0.874648 4 6 0 1.211894 0.874814 0.744831 5 6 0 2.441213 1.160864 -0.014783 6 6 0 3.150058 0.190665 -0.623140 7 1 0 -0.862719 -0.272316 2.183918 8 1 0 3.327399 -1.939461 -1.069228 9 1 0 1.295872 -2.582707 0.225424 10 6 0 -0.241520 -0.946013 1.611867 11 6 0 0.499106 1.881876 1.276508 12 1 0 2.746369 2.206554 -0.064786 13 1 0 4.056014 0.404749 -1.187263 14 1 0 0.776508 2.921766 1.180796 15 8 0 -2.042092 1.278885 -0.867172 16 16 0 -2.304975 -0.103309 -0.899874 17 8 0 -3.169925 -1.002353 -0.247226 18 1 0 -0.418790 1.743551 1.829918 19 1 0 -0.545046 -1.977722 1.713905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468727 1.473361 0.000000 4 C 2.873119 2.525425 1.487070 0.000000 5 C 2.437058 2.832357 2.526294 1.473114 0.000000 6 C 1.458130 2.438932 2.875539 2.468984 1.346791 7 H 4.600277 3.453283 2.142513 2.773247 4.219510 8 H 1.089031 2.133884 3.470285 3.960596 3.392521 9 H 2.130065 1.089945 2.187465 3.497325 3.922222 10 C 3.674479 2.442258 1.343681 2.485876 3.779151 11 C 4.214955 3.778017 2.485443 1.343473 2.441121 12 H 3.441449 3.922701 3.497991 2.187149 1.090453 13 H 2.184028 3.393950 3.962414 3.470298 2.134011 14 H 4.874750 4.661615 3.486459 2.137672 2.702116 15 O 5.381038 4.738967 3.810236 3.653800 4.565143 16 S 5.158151 4.315590 3.612946 4.003767 4.990774 17 O 5.903255 4.840870 4.159714 4.869114 6.018173 18 H 4.917155 4.219032 2.772737 2.142720 3.452834 19 H 4.047433 2.706294 2.139218 3.487536 4.664422 6 7 8 9 10 6 C 0.000000 7 H 4.918974 0.000000 8 H 2.183548 5.560524 0.000000 9 H 3.442333 3.719290 2.493389 0.000000 10 C 4.217831 1.080277 4.573007 2.639046 0.000000 11 C 3.673745 2.705274 5.301352 4.655332 2.942440 12 H 2.130383 4.922091 4.305339 5.012502 4.655891 13 H 1.088496 6.001435 2.457669 4.305689 5.303630 14 H 4.043122 3.727664 5.933059 5.610855 4.022676 15 O 5.310574 3.620262 6.263387 5.219929 3.786538 16 S 5.469954 3.408583 5.926531 4.514400 3.358101 17 O 6.442576 3.430250 6.615820 4.760699 3.469143 18 H 4.600611 2.094304 6.000297 4.922496 2.704205 19 H 4.880315 1.797287 4.768975 2.443473 1.080261 11 12 13 14 15 11 C 0.000000 12 H 2.637171 0.000000 13 H 4.572053 2.494319 0.000000 14 H 1.080502 2.437899 4.764267 0.000000 15 O 3.378854 4.943051 6.168750 3.851979 0.000000 16 S 4.066998 5.616842 6.387715 4.793309 1.407352 17 O 4.909413 6.732971 7.421442 5.745633 2.619234 18 H 1.080709 3.717863 5.560544 1.799525 3.182031 19 H 4.022197 5.612960 5.938241 5.102519 4.416854 16 17 18 19 16 S 0.000000 17 O 1.407966 0.000000 18 H 3.797414 4.407183 0.000000 19 H 3.666418 3.418680 3.725221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5707176 0.5582795 0.5108377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7763469332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000424 -0.000011 0.000351 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131582140785E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018634 -0.000030726 -0.000015007 2 6 0.000008264 -0.000001436 0.000033267 3 6 0.000067244 -0.000004808 0.000100901 4 6 0.000088354 -0.000002427 0.000050508 5 6 0.000080442 -0.000034840 0.000020014 6 6 0.000023930 -0.000040455 -0.000008066 7 1 0.000021699 0.000000601 0.000016403 8 1 -0.000009039 0.000000346 -0.000002251 9 1 -0.000002021 0.000002344 0.000002854 10 6 0.000157092 0.000032646 0.000169777 11 6 0.000101397 0.000017363 0.000034189 12 1 0.000009103 -0.000005118 0.000002289 13 1 0.000000102 -0.000005323 -0.000001903 14 1 0.000009016 0.000000387 0.000000764 15 8 -0.000373079 0.000052086 -0.000010673 16 16 -0.000400063 0.000092871 -0.000255854 17 8 0.000213374 -0.000080446 -0.000158682 18 1 0.000009808 0.000003243 0.000003758 19 1 0.000013014 0.000003692 0.000017713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400063 RMS 0.000099073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.037965811 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 11.30297 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721498 -1.203357 -0.546025 2 6 0 1.624281 -1.546251 0.155873 3 6 0 0.815640 -0.550661 0.880936 4 6 0 1.217873 0.874813 0.748212 5 6 0 2.446534 1.158845 -0.013262 6 6 0 3.152000 0.187616 -0.623894 7 1 0 -0.849493 -0.269754 2.199424 8 1 0 3.322964 -1.942329 -1.073386 9 1 0 1.294400 -2.582611 0.227502 10 6 0 -0.231829 -0.944402 1.624675 11 6 0 0.505952 1.883113 1.278652 12 1 0 2.753936 2.203881 -0.062835 13 1 0 4.057336 0.400182 -1.189589 14 1 0 0.783836 2.922686 1.181139 15 8 0 -2.060848 1.284148 -0.867712 16 16 0 -2.313489 -0.099662 -0.907841 17 8 0 -3.162901 -1.011343 -0.252532 18 1 0 -0.411581 1.746137 1.832984 19 1 0 -0.535848 -1.975777 1.728637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468709 1.473369 0.000000 4 C 2.873104 2.525388 1.487072 0.000000 5 C 2.437097 2.832358 2.526226 1.473134 0.000000 6 C 1.458149 2.438905 2.875438 2.468959 1.346789 7 H 4.600118 3.453274 2.142425 2.773095 4.219084 8 H 1.089014 2.133888 3.470272 3.960545 3.392532 9 H 2.130093 1.089951 2.187466 3.497252 3.922228 10 C 3.674389 2.442283 1.343641 2.485834 3.778904 11 C 4.214782 3.777808 2.485425 1.343454 2.441202 12 H 3.441481 3.922683 3.497885 2.187169 1.090437 13 H 2.184027 3.393910 3.962294 3.470288 2.134010 14 H 4.874614 4.661429 3.486442 2.137662 2.702276 15 O 5.400184 4.758052 3.833859 3.678148 4.589366 16 S 5.167218 4.327833 3.632433 4.020278 5.004191 17 O 5.894842 4.834257 4.162423 4.873423 6.019363 18 H 4.916847 4.218680 2.772679 2.142676 3.452877 19 H 4.047347 2.706332 2.139175 3.487496 4.664190 6 7 8 9 10 6 C 0.000000 7 H 4.918562 0.000000 8 H 2.183561 5.560413 0.000000 9 H 3.442340 3.719416 2.493460 0.000000 10 C 4.217561 1.080275 4.572958 2.639165 0.000000 11 C 3.673685 2.705529 5.301099 4.655024 2.942600 12 H 2.130392 4.921523 4.305353 5.012489 4.655553 13 H 1.088499 6.000933 2.457675 4.305696 5.303294 14 H 4.043137 3.727780 5.932827 5.610561 4.022769 15 O 5.332505 3.645451 6.279959 5.235361 3.811001 16 S 5.480394 3.439086 5.932320 4.524477 3.385340 17 O 6.438430 3.451652 6.603558 4.750457 3.481317 18 H 4.600472 2.095200 5.999883 4.921992 2.704571 19 H 4.880050 1.797367 4.768949 2.443657 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.637406 0.000000 13 H 4.572049 2.494345 0.000000 14 H 1.080482 2.438329 4.764366 0.000000 15 O 3.399132 4.967482 6.190087 3.869732 0.000000 16 S 4.081837 5.630199 6.396612 4.805398 1.407256 17 O 4.917609 6.736662 7.416354 5.754019 2.619589 18 H 1.080700 3.718085 5.560465 1.799498 3.198011 19 H 4.022296 5.612627 5.937892 5.102574 4.437765 16 17 18 19 16 S 0.000000 17 O 1.407868 0.000000 18 H 3.812657 4.418465 0.000000 19 H 3.691995 3.428786 3.725449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5632035 0.5558654 0.5090622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5165581184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000416 -0.000018 0.000342 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132031775038E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017310 -0.000030337 -0.000011836 2 6 0.000007943 -0.000002339 0.000032795 3 6 0.000061391 -0.000005707 0.000095365 4 6 0.000080894 -0.000003005 0.000044929 5 6 0.000074516 -0.000033801 0.000017394 6 6 0.000022512 -0.000039551 -0.000006864 7 1 0.000020721 0.000000402 0.000014982 8 1 -0.000008465 0.000000239 -0.000001739 9 1 -0.000001850 0.000002165 0.000002888 10 6 0.000149076 0.000030904 0.000157923 11 6 0.000091418 0.000015736 0.000025686 12 1 0.000008406 -0.000004920 0.000001957 13 1 0.000000117 -0.000005171 -0.000001645 14 1 0.000008033 0.000000172 0.000000031 15 8 -0.000360282 0.000043591 -0.000002312 16 16 -0.000372115 0.000092553 -0.000227643 17 8 0.000213662 -0.000067575 -0.000161418 18 1 0.000008837 0.000003029 0.000002881 19 1 0.000012497 0.000003615 0.000016626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372115 RMS 0.000093545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041124435 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 11.57209 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720562 -1.205653 -0.547027 2 6 0 1.624941 -1.546897 0.158150 3 6 0 0.821066 -0.550307 0.887144 4 6 0 1.223703 0.874767 0.751374 5 6 0 2.451770 1.156753 -0.011854 6 6 0 3.153943 0.184463 -0.624585 7 1 0 -0.836327 -0.267190 2.214747 8 1 0 3.318623 -1.945320 -1.077245 9 1 0 1.292947 -2.582591 0.229751 10 6 0 -0.222201 -0.942804 1.637352 11 6 0 0.512498 1.884327 1.280328 12 1 0 2.761388 2.201135 -0.061071 13 1 0 4.058705 0.395484 -1.191781 14 1 0 0.790796 2.923588 1.180891 15 8 0 -2.080006 1.289557 -0.867816 16 16 0 -2.321749 -0.095871 -0.915542 17 8 0 -3.155459 -1.020375 -0.258231 18 1 0 -0.404734 1.748723 1.835480 19 1 0 -0.526655 -1.973851 1.743327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468686 1.473377 0.000000 4 C 2.873079 2.525344 1.487073 0.000000 5 C 2.437135 2.832362 2.526153 1.473154 0.000000 6 C 1.458169 2.438878 2.875331 2.468929 1.346787 7 H 4.599953 3.453271 2.142343 2.772949 4.218643 8 H 1.088997 2.133893 3.470256 3.960483 3.392544 9 H 2.130123 1.089958 2.187468 3.497172 3.922236 10 C 3.674297 2.442315 1.343604 2.485792 3.778643 11 C 4.214588 3.777580 2.485408 1.343434 2.441285 12 H 3.441515 3.922667 3.497770 2.187188 1.090421 13 H 2.184027 3.393871 3.962166 3.470273 2.134009 14 H 4.874457 4.661227 3.486425 2.137654 2.702440 15 O 5.419819 4.777522 3.857616 3.702474 4.613816 16 S 5.176130 4.339892 3.651503 4.036208 5.017191 17 O 5.886031 4.827300 4.164805 4.877287 6.020100 18 H 4.916518 4.218308 2.772628 2.142636 3.452924 19 H 4.047255 2.706371 2.139130 3.487456 4.663942 6 7 8 9 10 6 C 0.000000 7 H 4.918135 0.000000 8 H 2.183574 5.560300 0.000000 9 H 3.442351 3.719556 2.493534 0.000000 10 C 4.217278 1.080274 4.572910 2.639302 0.000000 11 C 3.673617 2.705826 5.300819 4.654693 2.942774 12 H 2.130402 4.920927 4.305370 5.012477 4.655190 13 H 1.088501 6.000408 2.457683 4.305705 5.302939 14 H 4.043144 3.727929 5.932568 5.610244 4.022874 15 O 5.354868 3.670475 6.297101 5.251190 3.835459 16 S 5.490578 3.469083 5.938047 4.534479 3.412135 17 O 6.433848 3.472936 6.590906 4.739933 3.493316 18 H 4.600327 2.096192 5.999442 4.921459 2.704975 19 H 4.879767 1.797450 4.768921 2.443856 1.080268 11 12 13 14 15 11 C 0.000000 12 H 2.637655 0.000000 13 H 4.572040 2.494376 0.000000 14 H 1.080464 2.438778 4.764463 0.000000 15 O 3.418970 4.992084 6.211930 3.886999 0.000000 16 S 4.095851 5.643105 6.405305 4.816649 1.407170 17 O 4.925279 6.739887 7.410825 5.761844 2.619920 18 H 1.080692 3.718320 5.560381 1.799469 3.213281 19 H 4.022405 5.612271 5.937519 5.102639 4.458789 16 17 18 19 16 S 0.000000 17 O 1.407778 0.000000 18 H 3.826956 4.429223 0.000000 19 H 3.717359 3.438890 3.725709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5559289 0.5535249 0.5073104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2632458500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132455318968E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015976 -0.000029948 -0.000008765 2 6 0.000007365 -0.000003081 0.000032067 3 6 0.000055616 -0.000006063 0.000089318 4 6 0.000073866 -0.000003237 0.000039599 5 6 0.000069048 -0.000032733 0.000014957 6 6 0.000021347 -0.000038766 -0.000005581 7 1 0.000019610 0.000000292 0.000013544 8 1 -0.000007876 0.000000103 -0.000001252 9 1 -0.000001715 0.000002018 0.000002893 10 6 0.000140005 0.000029661 0.000145531 11 6 0.000082544 0.000014399 0.000018074 12 1 0.000007765 -0.000004742 0.000001647 13 1 0.000000153 -0.000005049 -0.000001378 14 1 0.000007183 -0.000000029 -0.000000591 15 8 -0.000348153 0.000033669 0.000005667 16 16 -0.000343939 0.000092207 -0.000199382 17 8 0.000213325 -0.000055146 -0.000163898 18 1 0.000007982 0.000002855 0.000002088 19 1 0.000011851 0.000003591 0.000015461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348153 RMS 0.000088173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044671130 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 11.84121 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719665 -1.208065 -0.547847 2 6 0 1.625579 -1.547616 0.160515 3 6 0 0.826391 -0.549978 0.893234 4 6 0 1.229388 0.874690 0.754304 5 6 0 2.456937 1.154584 -0.010561 6 6 0 3.155904 0.181189 -0.625199 7 1 0 -0.823309 -0.264567 2.229773 8 1 0 3.314384 -1.948459 -1.080767 9 1 0 1.291481 -2.582637 0.232161 10 6 0 -0.212710 -0.941177 1.649813 11 6 0 0.518779 1.885540 1.281544 12 1 0 2.768752 2.198308 -0.059499 13 1 0 4.060147 0.390626 -1.193813 14 1 0 0.797449 2.924488 1.180079 15 8 0 -2.099615 1.295098 -0.867445 16 16 0 -2.329716 -0.091946 -0.922936 17 8 0 -3.147587 -1.029475 -0.264354 18 1 0 -0.398218 1.751342 1.837410 19 1 0 -0.517568 -1.971894 1.757877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468659 1.473384 0.000000 4 C 2.873046 2.525296 1.487074 0.000000 5 C 2.437173 2.832367 2.526076 1.473172 0.000000 6 C 1.458189 2.438853 2.875218 2.468893 1.346785 7 H 4.599785 3.453273 2.142266 2.772811 4.218187 8 H 1.088981 2.133898 3.470237 3.960413 3.392555 9 H 2.130157 1.089965 2.187470 3.497084 3.922247 10 C 3.674202 2.442352 1.343569 2.485750 3.778368 11 C 4.214376 3.777337 2.485390 1.343416 2.441371 12 H 3.441550 3.922651 3.497648 2.187208 1.090405 13 H 2.184028 3.393833 3.962030 3.470255 2.134010 14 H 4.874283 4.661011 3.486407 2.137645 2.702607 15 O 5.439984 4.797374 3.881470 3.726804 4.638551 16 S 5.184850 4.351690 3.670052 4.051511 5.029743 17 O 5.876811 4.819969 4.166825 4.880719 6.020400 18 H 4.916171 4.217921 2.772582 2.142601 3.452974 19 H 4.047156 2.706410 2.139083 3.487414 4.663680 6 7 8 9 10 6 C 0.000000 7 H 4.917692 0.000000 8 H 2.183589 5.560187 0.000000 9 H 3.442364 3.719709 2.493612 0.000000 10 C 4.216982 1.080271 4.572863 2.639454 0.000000 11 C 3.673542 2.706159 5.300517 4.654340 2.942962 12 H 2.130415 4.920307 4.305389 5.012467 4.654806 13 H 1.088504 5.999863 2.457694 4.305717 5.302566 14 H 4.043145 3.728108 5.932284 5.609905 4.022988 15 O 5.377727 3.695168 6.314868 5.267399 3.859783 16 S 5.500480 3.498376 5.943688 4.544321 3.438306 17 O 6.428835 3.493999 6.577852 4.729076 3.505045 18 H 4.600174 2.097270 5.998975 4.920902 2.705414 19 H 4.879468 1.797534 4.768889 2.444069 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637916 0.000000 13 H 4.572029 2.494410 0.000000 14 H 1.080447 2.439247 4.764558 0.000000 15 O 3.438424 5.016927 6.234361 3.903875 0.000000 16 S 4.109028 5.655543 6.413782 4.827081 1.407096 17 O 4.932480 6.742671 7.404864 5.769187 2.620230 18 H 1.080685 3.718567 5.560295 1.799438 3.227871 19 H 4.022525 5.611892 5.937124 5.102713 4.479779 16 17 18 19 16 S 0.000000 17 O 1.407694 0.000000 18 H 3.840301 4.439526 0.000000 19 H 3.742304 3.448851 3.725998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5489244 0.5512628 0.5055827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0168905359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_IRC.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000050 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132853380019E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014648 -0.000029535 -0.000005840 2 6 0.000006555 -0.000003669 0.000031113 3 6 0.000049980 -0.000005949 0.000082903 4 6 0.000067267 -0.000003168 0.000034517 5 6 0.000064018 -0.000031644 0.000012710 6 6 0.000020393 -0.000038084 -0.000004247 7 1 0.000018385 0.000000254 0.000012108 8 1 -0.000007279 -0.000000056 -0.000000798 9 1 -0.000001613 0.000001906 0.000002866 10 6 0.000130107 0.000028838 0.000132887 11 6 0.000074664 0.000013342 0.000011255 12 1 0.000007179 -0.000004581 0.000001363 13 1 0.000000209 -0.000004949 -0.000001104 14 1 0.000006457 -0.000000208 -0.000001113 15 8 -0.000336473 0.000022181 0.000013387 16 16 -0.000316007 0.000092010 -0.000171473 17 8 0.000212482 -0.000043018 -0.000166143 18 1 0.000007228 0.000002716 0.000001369 19 1 0.000011094 0.000003611 0.000014241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336473 RMS 0.000083038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048726735 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 12.11032 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11032 2 -0.00952 -11.84121 3 -0.00948 -11.57209 4 -0.00943 -11.30297 5 -0.00938 -11.03385 6 -0.00933 -10.76473 7 -0.00928 -10.49561 8 -0.00922 -10.22649 9 -0.00916 -9.95738 10 -0.00910 -9.68826 11 -0.00904 -9.41915 12 -0.00897 -9.15003 13 -0.00890 -8.88092 14 -0.00882 -8.61180 15 -0.00874 -8.34267 16 -0.00865 -8.07355 17 -0.00856 -7.80442 18 -0.00845 -7.53528 19 -0.00835 -7.26615 20 -0.00823 -6.99701 21 -0.00811 -6.72787 22 -0.00798 -6.45873 23 -0.00784 -6.18959 24 -0.00768 -5.92045 25 -0.00752 -5.65132 26 -0.00734 -5.38218 27 -0.00715 -5.11304 28 -0.00695 -4.84391 29 -0.00673 -4.57478 30 -0.00649 -4.30565 31 -0.00623 -4.03652 32 -0.00595 -3.76739 33 -0.00564 -3.49826 34 -0.00531 -3.22914 35 -0.00494 -2.96002 36 -0.00454 -2.69090 37 -0.00411 -2.42179 38 -0.00365 -2.15268 39 -0.00315 -1.88357 40 -0.00262 -1.61447 41 -0.00207 -1.34537 42 -0.00151 -1.07627 43 -0.00098 -0.80717 44 -0.00050 -0.53810 45 -0.00015 -0.26905 46 0.00000 0.00000 47 -0.00020 0.26905 48 -0.00092 0.53805 49 -0.00237 0.80711 50 -0.00479 1.07619 51 -0.00828 1.34529 52 -0.01285 1.61440 53 -0.01833 1.88352 54 -0.02444 2.15264 55 -0.03088 2.42175 56 -0.03732 2.69086 57 -0.04344 2.95993 58 -0.04896 3.22893 59 -0.05364 3.49772 60 -0.05739 3.76606 61 -0.06028 4.03399 62 -0.06251 4.30203 63 -0.06425 4.57011 64 -0.06561 4.83823 65 -0.06673 5.10665 66 -0.06766 5.37534 67 -0.06844 5.64412 68 -0.06910 5.91290 69 -0.06966 6.18162 70 -0.07013 6.45031 71 -0.07055 6.71901 72 -0.07091 6.98779 73 -0.07124 7.25666 74 -0.07155 7.52561 75 -0.07183 7.79462 76 -0.07209 8.06365 77 -0.07233 8.33271 78 -0.07256 8.60177 79 -0.07277 8.87085 80 -0.07298 9.13994 81 -0.07317 9.40903 82 -0.07335 9.67813 83 -0.07353 9.94725 84 -0.07369 10.21636 85 -0.07385 10.48549 86 -0.07399 10.75462 87 -0.07413 11.02375 88 -0.07426 11.29289 89 -0.07438 11.56202 90 -0.07449 11.83116 91 -0.07460 12.10030 92 -0.07469 12.36944 93 -0.07478 12.63858 94 -0.07486 12.90771 95 -0.07493 13.17685 96 -0.07500 13.44599 97 -0.07505 13.71513 98 -0.07510 13.98427 99 -0.07514 14.25341 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719665 -1.208065 -0.547847 2 6 0 1.625579 -1.547616 0.160515 3 6 0 0.826391 -0.549978 0.893234 4 6 0 1.229388 0.874690 0.754304 5 6 0 2.456937 1.154584 -0.010561 6 6 0 3.155904 0.181189 -0.625199 7 1 0 -0.823309 -0.264567 2.229773 8 1 0 3.314384 -1.948459 -1.080767 9 1 0 1.291481 -2.582637 0.232161 10 6 0 -0.212710 -0.941177 1.649813 11 6 0 0.518779 1.885540 1.281544 12 1 0 2.768752 2.198308 -0.059499 13 1 0 4.060147 0.390626 -1.193813 14 1 0 0.797449 2.924488 1.180079 15 8 0 -2.099615 1.295098 -0.867445 16 16 0 -2.329716 -0.091946 -0.922936 17 8 0 -3.147587 -1.029475 -0.264354 18 1 0 -0.398218 1.751342 1.837410 19 1 0 -0.517568 -1.971894 1.757877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468659 1.473384 0.000000 4 C 2.873046 2.525296 1.487074 0.000000 5 C 2.437173 2.832367 2.526076 1.473172 0.000000 6 C 1.458189 2.438853 2.875218 2.468893 1.346785 7 H 4.599785 3.453273 2.142266 2.772811 4.218187 8 H 1.088981 2.133898 3.470237 3.960413 3.392555 9 H 2.130157 1.089965 2.187470 3.497084 3.922247 10 C 3.674202 2.442352 1.343569 2.485750 3.778368 11 C 4.214376 3.777337 2.485390 1.343416 2.441371 12 H 3.441550 3.922651 3.497648 2.187208 1.090405 13 H 2.184028 3.393833 3.962030 3.470255 2.134010 14 H 4.874283 4.661011 3.486407 2.137645 2.702607 15 O 5.439984 4.797374 3.881470 3.726804 4.638551 16 S 5.184850 4.351690 3.670052 4.051511 5.029743 17 O 5.876811 4.819969 4.166825 4.880719 6.020400 18 H 4.916171 4.217921 2.772582 2.142601 3.452974 19 H 4.047156 2.706410 2.139083 3.487414 4.663680 6 7 8 9 10 6 C 0.000000 7 H 4.917692 0.000000 8 H 2.183589 5.560187 0.000000 9 H 3.442364 3.719709 2.493612 0.000000 10 C 4.216982 1.080271 4.572863 2.639454 0.000000 11 C 3.673542 2.706159 5.300517 4.654340 2.942962 12 H 2.130415 4.920307 4.305389 5.012467 4.654806 13 H 1.088504 5.999863 2.457694 4.305717 5.302566 14 H 4.043145 3.728108 5.932284 5.609905 4.022988 15 O 5.377727 3.695168 6.314868 5.267399 3.859783 16 S 5.500480 3.498376 5.943688 4.544321 3.438306 17 O 6.428835 3.493999 6.577852 4.729076 3.505045 18 H 4.600174 2.097270 5.998975 4.920902 2.705414 19 H 4.879468 1.797534 4.768889 2.444069 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637916 0.000000 13 H 4.572029 2.494410 0.000000 14 H 1.080447 2.439247 4.764558 0.000000 15 O 3.438424 5.016927 6.234361 3.903875 0.000000 16 S 4.109028 5.655543 6.413782 4.827081 1.407096 17 O 4.932480 6.742671 7.404864 5.769187 2.620230 18 H 1.080685 3.718567 5.560295 1.799438 3.227871 19 H 4.022525 5.611892 5.937124 5.102713 4.479779 16 17 18 19 16 S 0.000000 17 O 1.407694 0.000000 18 H 3.840301 4.439526 0.000000 19 H 3.742304 3.448851 3.725998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5489244 0.5512628 0.5055827 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01229 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52336 -0.50565 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31870 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14047 0.14330 0.15450 Alpha virt. eigenvalues -- 0.16784 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21516 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30076 0.30884 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123498 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188154 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930850 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968075 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149557 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155907 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838009 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854835 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847516 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.389989 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330019 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849365 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851857 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842801 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.570572 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.854278 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576607 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840991 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.837121 Mulliken charges: 1 1 C -0.123498 2 C -0.188154 3 C 0.069150 4 C 0.031925 5 C -0.149557 6 C -0.155907 7 H 0.161991 8 H 0.145165 9 H 0.152484 10 C -0.389989 11 C -0.330019 12 H 0.150635 13 H 0.148143 14 H 0.157199 15 O -0.570572 16 S 1.145722 17 O -0.576607 18 H 0.159009 19 H 0.162879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021667 2 C -0.035670 3 C 0.069150 4 C 0.031925 5 C 0.001078 6 C -0.007764 10 C -0.065119 11 C -0.013811 15 O -0.570572 16 S 1.145722 17 O -0.576607 APT charges: 1 1 C -0.123498 2 C -0.188154 3 C 0.069150 4 C 0.031925 5 C -0.149557 6 C -0.155907 7 H 0.161991 8 H 0.145165 9 H 0.152484 10 C -0.389989 11 C -0.330019 12 H 0.150635 13 H 0.148143 14 H 0.157199 15 O -0.570572 16 S 1.145722 17 O -0.576607 18 H 0.159009 19 H 0.162879 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021667 2 C -0.035670 3 C 0.069150 4 C 0.031925 5 C 0.001078 6 C -0.007764 10 C -0.065119 11 C -0.013811 15 O -0.570572 16 S 1.145722 17 O -0.576607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1792 Y= 0.1591 Z= -1.4935 Tot= 1.9096 N-N= 3.220168905359D+02 E-N=-5.727696065761D+02 KE=-3.406309079484D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.268 13.838 114.531 -39.652 -1.421 43.565 This type of calculation cannot be archived. The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 8 minutes 35.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 17 16:21:16 2017.