Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8700. 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 14-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xyl ylene_SO2_TS_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; ----------------------------------------- WLT_tutorial_method 3_xylylene_SO2_TS_IRC ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.63161 -1.04422 1.10579 C -0.58461 -0.60636 0.64638 C -0.88543 0.81552 0.51374 C 0.04276 1.76582 0.85099 H -1.33685 -2.61443 0.2362 H 0.8897 -2.09541 1.12573 C -1.56551 -1.5553 0.12469 C -2.13048 1.19733 -0.14346 H 0.8672 1.59289 1.5331 C -3.01056 0.27149 -0.59296 C -2.71865 -1.13967 -0.45111 H -2.32796 2.26483 -0.24813 H -3.94755 0.55279 -1.06829 H -3.45768 -1.84908 -0.82396 S 1.98394 -0.16858 -0.60376 O 1.4594 1.18652 -0.55402 O 3.25496 -0.65135 -0.16758 H -0.06682 2.8053 0.56455 H 1.24718 -0.46855 1.78921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631611 -1.044220 1.105788 2 6 0 -0.584607 -0.606357 0.646383 3 6 0 -0.885430 0.815517 0.513743 4 6 0 0.042762 1.765822 0.850993 5 1 0 -1.336850 -2.614433 0.236197 6 1 0 0.889695 -2.095411 1.125733 7 6 0 -1.565508 -1.555303 0.124686 8 6 0 -2.130481 1.197333 -0.143455 9 1 0 0.867200 1.592890 1.533096 10 6 0 -3.010560 0.271487 -0.592959 11 6 0 -2.718645 -1.139674 -0.451107 12 1 0 -2.327957 2.264826 -0.248127 13 1 0 -3.947554 0.552793 -1.068286 14 1 0 -3.457682 -1.849080 -0.823959 15 16 0 1.983940 -0.168584 -0.603757 16 8 0 1.459401 1.186518 -0.554015 17 8 0 3.254960 -0.651348 -0.167575 18 1 0 -0.066817 2.805304 0.564549 19 1 0 1.247184 -0.468550 1.789205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371847 0.000000 3 C 2.471953 1.459388 0.000000 4 C 2.882360 2.462253 1.370532 0.000000 5 H 2.663944 2.183230 3.470644 4.633351 0.000000 6 H 1.082593 2.149564 3.463972 3.962562 2.453194 7 C 2.459898 1.461107 2.496930 3.760841 1.089255 8 C 3.770188 2.503371 1.458713 2.456642 3.911975 9 H 2.681873 2.780412 2.171428 1.083913 4.923551 10 C 4.228739 2.862137 2.457018 3.693347 3.437636 11 C 3.695572 2.458257 2.848576 4.214587 2.134633 12 H 4.641327 3.476077 2.182161 2.660334 5.002403 13 H 5.314678 3.948814 3.456652 4.591045 4.306829 14 H 4.592825 3.458443 3.937766 5.303404 2.491510 15 S 2.349059 2.889970 3.232730 3.102643 4.208960 16 O 2.901099 2.972091 2.603072 2.077620 4.784421 17 O 2.942407 3.925153 4.445078 4.147096 5.010135 18 H 3.949630 3.451700 2.152199 1.083781 5.576231 19 H 1.085074 2.163444 2.797083 2.706158 3.700524 6 7 8 9 10 6 H 0.000000 7 C 2.705889 0.000000 8 C 4.644832 2.822782 0.000000 9 H 3.710797 4.220522 3.457366 0.000000 10 C 4.875254 2.437284 1.354173 4.615543 0.000000 11 C 4.052157 1.354256 2.429442 4.925673 1.448003 12 H 5.590388 3.913273 1.090639 3.719312 2.135007 13 H 5.935123 3.397263 2.138340 5.570534 1.087670 14 H 4.770919 2.136950 3.391929 6.008949 2.179469 15 S 2.810902 3.879716 4.359595 2.985974 5.013862 16 O 3.730573 4.138634 3.613299 2.207232 4.562823 17 O 3.058176 4.913193 5.693960 3.691921 6.347387 18 H 5.024624 4.631895 2.710267 1.811193 4.052860 19 H 1.792950 3.444255 4.233079 2.111756 4.934647 11 12 13 14 15 11 C 0.000000 12 H 3.432850 0.000000 13 H 2.180727 2.495358 0.000000 14 H 1.090161 4.304891 2.463466 0.000000 15 S 4.804230 4.963911 5.993229 5.699457 0.000000 16 O 4.783077 3.949734 5.468203 5.784931 1.453932 17 O 6.000234 6.299168 7.357815 6.850180 1.427868 18 H 4.860720 2.462786 4.774942 5.923615 3.796650 19 H 4.604042 4.940010 6.016120 5.556101 2.521717 16 17 18 19 16 O 0.000000 17 O 2.598292 0.000000 18 H 2.490180 4.849603 0.000000 19 H 2.876624 2.809549 3.734234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112712 0.6908536 0.5919397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3147056410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778063570E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.543428 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795508 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142510 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.089205 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839413 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823307 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.259788 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.069792 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852398 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.221130 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.055107 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856675 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801855 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638815 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633174 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852237 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821419 Mulliken charges: 1 1 C -0.543428 2 C 0.204492 3 C -0.142510 4 C -0.089205 5 H 0.160587 6 H 0.176693 7 C -0.259788 8 C -0.069792 9 H 0.147602 10 C -0.221130 11 C -0.055107 12 H 0.143325 13 H 0.154486 14 H 0.141274 15 S 1.198145 16 O -0.638815 17 O -0.633174 18 H 0.147763 19 H 0.178581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188154 2 C 0.204492 3 C -0.142510 4 C 0.206160 7 C -0.099201 8 C 0.073533 10 C -0.066643 11 C 0.086167 15 S 1.198145 16 O -0.638815 17 O -0.633174 APT charges: 1 1 C -0.543428 2 C 0.204492 3 C -0.142510 4 C -0.089205 5 H 0.160587 6 H 0.176693 7 C -0.259788 8 C -0.069792 9 H 0.147602 10 C -0.221130 11 C -0.055107 12 H 0.143325 13 H 0.154486 14 H 0.141274 15 S 1.198145 16 O -0.638815 17 O -0.633174 18 H 0.147763 19 H 0.178581 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.188154 2 C 0.204492 3 C -0.142510 4 C 0.206160 7 C -0.099201 8 C 0.073533 10 C -0.066643 11 C 0.086167 15 S 1.198145 16 O -0.638815 17 O -0.633174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8207 Y= 0.5582 Z= -0.3801 Tot= 2.9005 N-N= 3.373147056410D+02 E-N=-6.031462127292D+02 KE=-3.430468444653D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.253 -14.940 106.600 18.817 -1.835 37.925 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004476 0.000000599 0.000000618 2 6 0.000004484 -0.000002694 0.000002072 3 6 0.000001744 0.000003467 0.000003902 4 6 -0.000002226 -0.000002006 -0.000003742 5 1 -0.000000003 -0.000000191 0.000000191 6 1 -0.000000061 -0.000000079 -0.000000220 7 6 -0.000001323 -0.000000099 -0.000000767 8 6 -0.000001065 -0.000000213 -0.000001237 9 1 -0.000000788 -0.000000421 0.000001539 10 6 0.000000262 0.000001593 0.000000040 11 6 0.000001170 -0.000000679 0.000000447 12 1 -0.000000097 -0.000000220 0.000000111 13 1 0.000000048 -0.000000065 0.000000127 14 1 -0.000000217 -0.000000216 -0.000000055 15 16 0.000001858 0.000003743 -0.000004069 16 8 0.000000422 -0.000001621 -0.000000350 17 8 -0.000000555 -0.000000071 0.000001059 18 1 0.000001191 -0.000000401 -0.000000181 19 1 -0.000000368 -0.000000427 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004484 RMS 0.000001673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2693 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573472 -1.047158 1.138246 2 6 0 -0.631992 -0.606550 0.667692 3 6 0 -0.934266 0.819785 0.535283 4 6 0 -0.021166 1.772432 0.884762 5 1 0 -1.384650 -2.614252 0.252907 6 1 0 0.834564 -2.097426 1.157644 7 6 0 -1.613996 -1.555149 0.141660 8 6 0 -2.180845 1.198845 -0.125884 9 1 0 0.820880 1.596057 1.543972 10 6 0 -3.058475 0.273104 -0.575732 11 6 0 -2.765853 -1.139814 -0.433580 12 1 0 -2.378200 2.266389 -0.230919 13 1 0 -3.995362 0.552563 -1.052531 14 1 0 -3.505414 -1.848231 -0.807116 15 16 0 1.942509 -0.165604 -0.591592 16 8 0 1.424272 1.184670 -0.548359 17 8 0 3.208435 -0.653075 -0.150384 18 1 0 -0.134999 2.813684 0.607900 19 1 0 1.201668 -0.464446 1.803894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367004 0.000000 3 C 2.474331 1.464013 0.000000 4 C 2.892739 2.465722 1.365073 0.000000 5 H 2.659671 2.183897 3.474937 4.636952 0.000000 6 H 1.082409 2.147918 3.467883 3.972725 2.451646 7 C 2.456880 1.463176 2.501456 3.763258 1.089345 8 C 3.772110 2.507620 1.461091 2.452472 3.913709 9 H 2.685592 2.780320 2.168084 1.083840 4.925231 10 C 4.227512 2.864911 2.458755 3.688668 3.438772 11 C 3.691925 2.459783 2.851917 4.213372 2.133765 12 H 4.643983 3.480018 2.182813 2.654119 5.004187 13 H 5.313460 3.951578 3.458738 4.586438 4.306821 14 H 4.589495 3.460258 3.940957 5.302041 2.491602 15 S 2.375656 2.899704 3.242942 3.129158 4.216519 16 O 2.923962 2.985878 2.621092 2.118630 4.792064 17 O 2.959544 3.926868 4.449880 4.169525 5.010518 18 H 3.960972 3.456671 2.149357 1.083428 5.581230 19 H 1.085021 2.161818 2.796576 2.709936 3.703547 6 7 8 9 10 6 H 0.000000 7 C 2.705870 0.000000 8 C 4.648176 2.824426 0.000000 9 H 3.713657 4.221990 3.457824 0.000000 10 C 4.876449 2.437966 1.352625 4.614406 0.000000 11 C 4.051175 1.352841 2.430275 4.925480 1.449887 12 H 5.594001 3.914969 1.090703 3.719368 2.134211 13 H 5.935950 3.396977 2.137482 5.570179 1.087746 14 H 4.770513 2.136243 3.391641 6.008956 2.180219 15 S 2.831837 3.888087 4.368140 2.986994 5.020215 16 O 3.745712 4.148953 3.629815 2.216116 4.574574 17 O 3.071213 4.914760 5.698644 3.691863 6.349244 18 H 5.035998 4.635894 2.707698 1.809020 4.049968 19 H 1.794165 3.446828 4.234616 2.111452 4.935121 11 12 13 14 15 11 C 0.000000 12 H 3.434176 0.000000 13 H 2.181498 2.495487 0.000000 14 H 1.090108 4.304964 2.462537 0.000000 15 S 4.810688 4.971238 5.998878 5.705922 0.000000 16 O 4.793073 3.966067 5.479615 5.793725 1.446955 17 O 6.000769 6.303987 7.359493 6.850947 1.426486 18 H 4.861709 2.456644 4.772012 5.924139 3.825047 19 H 4.604740 4.940990 6.016859 5.557775 2.525174 16 17 18 19 16 O 0.000000 17 O 2.592090 0.000000 18 H 2.534157 4.875651 0.000000 19 H 2.881359 2.807471 3.736739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973240 0.6881955 0.5905198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9614963600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.090158 0.002157 0.034681 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387214210627E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-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=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000572577 -0.000326396 0.001381610 2 6 -0.000382788 0.000070159 0.000137725 3 6 -0.000482904 -0.000068256 0.000213264 4 6 -0.000922989 0.000623745 0.001402005 5 1 -0.000000572 -0.000007443 -0.000016326 6 1 -0.000088130 -0.000033422 0.000156292 7 6 0.000054339 -0.000053704 -0.000016892 8 6 -0.000126088 0.000081302 0.000058628 9 1 -0.000165121 0.000089306 -0.000070624 10 6 -0.000089896 -0.000128135 -0.000125479 11 6 -0.000076645 0.000008300 -0.000123426 12 1 -0.000022696 0.000002110 -0.000011624 13 1 0.000001267 -0.000012169 -0.000024736 14 1 0.000001382 -0.000001493 -0.000015681 15 16 0.001740335 0.000023207 -0.001571004 16 8 0.001260285 0.000164992 -0.001506752 17 8 0.000159936 -0.000419249 -0.000113938 18 1 -0.000205906 0.000049431 0.000265980 19 1 -0.000081233 -0.000062286 -0.000019023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740335 RMS 0.000528097 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 = 0.000003301 at pt 18 Maximum DWI gradient std dev = 0.070946564 at pt 20 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.26917 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563192 -1.050425 1.153048 2 6 0 -0.632773 -0.607356 0.670779 3 6 0 -0.936517 0.822364 0.538774 4 6 0 -0.036384 1.777547 0.899988 5 1 0 -1.384654 -2.614935 0.251110 6 1 0 0.825366 -2.100207 1.174190 7 6 0 -1.614850 -1.555869 0.140594 8 6 0 -2.183913 1.199126 -0.125963 9 1 0 0.819720 1.599144 1.539415 10 6 0 -3.059097 0.273161 -0.576967 11 6 0 -2.765704 -1.140914 -0.434664 12 1 0 -2.381403 2.266630 -0.231605 13 1 0 -3.995491 0.551104 -1.055773 14 1 0 -3.505197 -1.848741 -0.809311 15 16 0 1.949349 -0.164023 -0.598197 16 8 0 1.436156 1.183155 -0.560957 17 8 0 3.209866 -0.656801 -0.151413 18 1 0 -0.157474 2.820944 0.635520 19 1 0 1.201322 -0.462063 1.803386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363534 0.000000 3 C 2.476650 1.467578 0.000000 4 C 2.901888 2.469004 1.361283 0.000000 5 H 2.656180 2.184450 3.478304 4.640342 0.000000 6 H 1.082231 2.146671 3.471225 3.981806 2.449737 7 C 2.454466 1.464666 2.504930 3.765621 1.089415 8 C 3.773981 2.510818 1.462813 2.449291 3.915106 9 H 2.689851 2.780810 2.165419 1.083332 4.927216 10 C 4.226797 2.866920 2.460050 3.685291 3.439560 11 C 3.689251 2.460911 2.854464 4.212826 2.133149 12 H 4.646585 3.483073 2.183365 2.649306 5.005617 13 H 5.312756 3.953591 3.460272 4.582978 4.306764 14 H 4.586932 3.461578 3.943380 5.301351 2.491635 15 S 2.402915 2.911048 3.254825 3.155533 4.224201 16 O 2.947670 3.000595 2.639916 2.157785 4.800200 17 O 2.976818 3.929926 4.456095 4.191615 5.010582 18 H 3.971737 3.461271 2.147229 1.083182 5.585922 19 H 1.084582 2.160512 2.796310 2.713650 3.705630 6 7 8 9 10 6 H 0.000000 7 C 2.705416 0.000000 8 C 4.650995 2.825753 0.000000 9 H 3.717340 4.223498 3.457645 0.000000 10 C 4.877343 2.438462 1.351577 4.613298 0.000000 11 C 4.050239 1.351879 2.430959 4.925462 1.451185 12 H 5.597222 3.916329 1.090747 3.718769 2.133649 13 H 5.936568 3.396776 2.136889 5.569528 1.087815 14 H 4.769830 2.135768 3.391496 6.009103 2.180701 15 S 2.855434 3.896994 4.377789 2.992357 5.027536 16 O 3.763544 4.159695 3.646146 2.228138 4.586464 17 O 3.086501 4.916450 5.704206 3.696077 6.351837 18 H 5.047164 4.639546 2.704923 1.806857 4.047312 19 H 1.794644 3.448494 4.235770 2.112788 4.935363 11 12 13 14 15 11 C 0.000000 12 H 3.435153 0.000000 13 H 2.181989 2.495508 0.000000 14 H 1.090058 4.304989 2.461785 0.000000 15 S 4.817966 4.979747 6.005157 5.712698 0.000000 16 O 4.803424 3.981978 5.490640 5.802675 1.442096 17 O 6.001837 6.309927 7.361663 6.851687 1.425254 18 H 4.862559 2.450516 4.768964 5.924588 3.856266 19 H 4.605106 4.941950 6.017322 5.558811 2.532977 16 17 18 19 16 O 0.000000 17 O 2.588284 0.000000 18 H 2.579451 4.904382 0.000000 19 H 2.889984 2.809522 3.740103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828673 0.6852940 0.5889671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5788042347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000381 0.000090 0.000336 Rot= 1.000000 -0.000050 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422951835577E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001164043 -0.000417533 0.002061557 2 6 -0.000354474 0.000025540 0.000338765 3 6 -0.000535005 0.000119625 0.000422825 4 6 -0.001749013 0.000803439 0.002083543 5 1 0.000000501 -0.000007804 -0.000022954 6 1 -0.000125464 -0.000038395 0.000224860 7 6 -0.000023008 -0.000080369 -0.000084335 8 6 -0.000333091 0.000067094 0.000062765 9 1 -0.000129847 0.000087232 -0.000062385 10 6 -0.000119385 -0.000100031 -0.000189060 11 6 -0.000043512 -0.000073669 -0.000187644 12 1 -0.000038649 0.000001838 -0.000009273 13 1 0.000001101 -0.000018461 -0.000039048 14 1 0.000004267 -0.000005098 -0.000028216 15 16 0.002648586 0.000337349 -0.002447355 16 8 0.002052901 -0.000005735 -0.002300792 17 8 0.000259226 -0.000714840 -0.000191197 18 1 -0.000285445 0.000048165 0.000368990 19 1 -0.000065648 -0.000028346 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648586 RMS 0.000820235 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 = 0.000002064 at pt 14 Maximum DWI gradient std dev = 0.038865553 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.53833 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553074 -1.053171 1.167918 2 6 0 -0.633965 -0.607880 0.673924 3 6 0 -0.939208 0.824687 0.542396 4 6 0 -0.051094 1.782376 0.914987 5 1 0 -1.384499 -2.615461 0.249247 6 1 0 0.815494 -2.102665 1.191895 7 6 0 -1.615659 -1.556453 0.139624 8 6 0 -2.187149 1.199319 -0.125736 9 1 0 0.817461 1.602640 1.536313 10 6 0 -3.059839 0.273021 -0.578307 11 6 0 -2.765589 -1.141972 -0.435966 12 1 0 -2.384918 2.266750 -0.231972 13 1 0 -3.995583 0.549571 -1.059325 14 1 0 -3.504713 -1.849390 -0.811969 15 16 0 1.956500 -0.162527 -0.604980 16 8 0 1.447831 1.182146 -0.573513 17 8 0 3.211432 -0.660979 -0.152470 18 1 0 -0.180470 2.827834 0.663806 19 1 0 1.199937 -0.459799 1.804254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360653 0.000000 3 C 2.478818 1.470620 0.000000 4 C 2.910210 2.472079 1.358211 0.000000 5 H 2.653092 2.184956 3.481212 4.643506 0.000000 6 H 1.082070 2.145602 3.474222 3.990137 2.447757 7 C 2.452364 1.465943 2.507915 3.767868 1.089472 8 C 3.775722 2.513525 1.464277 2.446588 3.916300 9 H 2.694243 2.781502 2.163092 1.082931 4.929254 10 C 4.226255 2.868612 2.461176 3.682476 3.440194 11 C 3.686985 2.461896 2.856678 4.212525 2.132627 12 H 4.649018 3.485683 2.183865 2.645160 5.006834 13 H 5.312220 3.955290 3.461593 4.580034 4.306686 14 H 4.584708 3.462718 3.945480 5.300904 2.491656 15 S 2.430229 2.923088 3.267443 3.181726 4.231886 16 O 2.971500 3.015654 2.659133 2.196062 4.808414 17 O 2.994011 3.933551 4.462942 4.213493 5.010385 18 H 3.981761 3.465529 2.145465 1.082965 5.590260 19 H 1.084180 2.159345 2.796092 2.717208 3.707322 6 7 8 9 10 6 H 0.000000 7 C 2.704835 0.000000 8 C 4.653506 2.826888 0.000000 9 H 3.721278 4.225007 3.457276 0.000000 10 C 4.878084 2.438863 1.350717 4.612262 0.000000 11 C 4.049323 1.351087 2.431559 4.925548 1.452256 12 H 5.600162 3.917489 1.090782 3.717944 2.133171 13 H 5.937071 3.396594 2.136397 5.568814 1.087876 14 H 4.769047 2.135384 3.391389 6.009337 2.181086 15 S 2.880067 3.906121 4.387952 2.999727 5.035282 16 O 3.782393 4.170547 3.662497 2.241774 4.598437 17 O 3.102627 4.918130 5.710175 3.702304 6.354725 18 H 5.057731 4.642898 2.702258 1.805059 4.044833 19 H 1.794934 3.449816 4.236731 2.114647 4.935515 11 12 13 14 15 11 C 0.000000 12 H 3.435972 0.000000 13 H 2.182379 2.495487 0.000000 14 H 1.090011 4.304990 2.461128 0.000000 15 S 4.825557 4.988830 6.011722 5.719544 0.000000 16 O 4.813871 3.997873 5.501539 5.811606 1.438012 17 O 6.003041 6.316411 7.364026 6.852288 1.424105 18 H 4.863301 2.444754 4.765999 5.924941 3.888280 19 H 4.605360 4.942820 6.017669 5.559615 2.542669 16 17 18 19 16 O 0.000000 17 O 2.585474 0.000000 18 H 2.624998 4.933875 0.000000 19 H 2.900208 2.813423 3.743618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684462 0.6822927 0.5873684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1888566290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000415 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470639908599E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001456805 -0.000391462 0.002443736 2 6 -0.000397157 0.000033861 0.000456894 3 6 -0.000627567 0.000191420 0.000556646 4 6 -0.002116526 0.000856421 0.002420505 5 1 0.000003006 -0.000006199 -0.000027106 6 1 -0.000152119 -0.000034737 0.000272889 7 6 -0.000059143 -0.000075346 -0.000106445 8 6 -0.000471718 0.000047984 0.000109765 9 1 -0.000128688 0.000088737 -0.000041880 10 6 -0.000154197 -0.000113523 -0.000239048 11 6 -0.000030962 -0.000112573 -0.000254370 12 1 -0.000051377 0.000000176 -0.000003829 13 1 0.000001334 -0.000022806 -0.000050579 14 1 0.000009110 -0.000008881 -0.000040700 15 16 0.003260903 0.000467800 -0.002991655 16 8 0.002433639 0.000010565 -0.002718395 17 8 0.000339902 -0.000963358 -0.000236638 18 1 -0.000329381 0.000044321 0.000427513 19 1 -0.000072253 -0.000012399 0.000022697 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260903 RMS 0.000986786 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 = 0.000001377 at pt 14 Maximum DWI gradient std dev = 0.021722959 at pt 25 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.80752 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543099 -1.055274 1.182848 2 6 0 -0.635590 -0.608118 0.677200 3 6 0 -0.942383 0.826787 0.546201 4 6 0 -0.065261 1.786819 0.929700 5 1 0 -1.384174 -2.615811 0.247353 6 1 0 0.805113 -2.104620 1.210628 7 6 0 -1.616441 -1.556891 0.138754 8 6 0 -2.190636 1.199412 -0.125152 9 1 0 0.814076 1.606294 1.534800 10 6 0 -3.060726 0.272676 -0.579766 11 6 0 -2.765481 -1.143011 -0.437538 12 1 0 -2.388871 2.266736 -0.231866 13 1 0 -3.995670 0.547936 -1.063198 14 1 0 -3.503896 -1.850211 -0.815207 15 16 0 1.964001 -0.161069 -0.611957 16 8 0 1.459306 1.181614 -0.585981 17 8 0 3.213117 -0.665698 -0.153575 18 1 0 -0.203484 2.834169 0.692272 19 1 0 1.197487 -0.457426 1.806490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358284 0.000000 3 C 2.480752 1.473172 0.000000 4 C 2.917478 2.474825 1.355757 0.000000 5 H 2.650435 2.185401 3.483673 4.646319 0.000000 6 H 1.081919 2.144688 3.476831 3.997470 2.445852 7 C 2.450584 1.467024 2.510436 3.769900 1.089520 8 C 3.777271 2.515771 1.465503 2.444377 3.917278 9 H 2.698378 2.782199 2.161043 1.082575 4.931125 10 C 4.225851 2.870026 2.462157 3.680207 3.440685 11 C 3.685112 2.462760 2.858589 4.212414 2.132188 12 H 4.651196 3.487863 2.184301 2.641727 5.007828 13 H 5.311819 3.956713 3.462727 4.577618 4.306593 14 H 4.582828 3.463705 3.947290 5.300651 2.491666 15 S 2.457618 2.935924 3.280892 3.207628 4.239629 16 O 2.995307 3.031066 2.678777 2.233353 4.816666 17 O 3.011111 3.937772 4.470501 4.235101 5.009867 18 H 3.990716 3.469335 2.144036 1.082783 5.594128 19 H 1.083779 2.158281 2.795815 2.720282 3.708707 6 7 8 9 10 6 H 0.000000 7 C 2.704227 0.000000 8 C 4.655689 2.827817 0.000000 9 H 3.725057 4.226357 3.456774 0.000000 10 C 4.878704 2.439169 1.350025 4.611292 0.000000 11 C 4.048491 1.350445 2.432072 4.925649 1.453123 12 H 5.602774 3.918435 1.090810 3.717010 2.132768 13 H 5.937495 3.396426 2.136000 5.568067 1.087931 14 H 4.768258 2.135080 3.391316 6.009562 2.181395 15 S 2.905552 3.915539 4.398738 3.009064 5.043516 16 O 3.801988 4.181491 3.678961 2.257076 4.610520 17 O 3.119300 4.919787 5.716641 3.710519 6.357931 18 H 5.067306 4.645883 2.699886 1.803596 4.042667 19 H 1.795064 3.450849 4.237421 2.116545 4.935550 11 12 13 14 15 11 C 0.000000 12 H 3.436642 0.000000 13 H 2.182685 2.495433 0.000000 14 H 1.089964 4.304976 2.460579 0.000000 15 S 4.833491 4.998620 6.018636 5.726466 0.000000 16 O 4.824390 4.013895 5.512354 5.820471 1.434639 17 O 6.004340 6.323573 7.366609 6.852670 1.423044 18 H 4.863975 2.439658 4.763319 5.925253 3.920517 19 H 4.605519 4.943474 6.017869 5.560229 2.554263 16 17 18 19 16 O 0.000000 17 O 2.583678 0.000000 18 H 2.670157 4.963636 0.000000 19 H 2.911860 2.819219 3.746839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541356 0.6791844 0.5857237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7932656675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524240719363E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-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 -0.001585795 -0.000300606 0.002595196 2 6 -0.000442142 0.000056957 0.000535711 3 6 -0.000703736 0.000221097 0.000642711 4 6 -0.002242819 0.000824027 0.002522105 5 1 0.000005795 -0.000003610 -0.000028483 6 1 -0.000165665 -0.000025744 0.000297789 7 6 -0.000078259 -0.000057294 -0.000107842 8 6 -0.000571298 0.000025170 0.000166789 9 1 -0.000127626 0.000085435 -0.000015198 10 6 -0.000182520 -0.000132292 -0.000271488 11 6 -0.000016817 -0.000134835 -0.000314073 12 1 -0.000061506 -0.000001779 0.000004185 13 1 0.000001285 -0.000025628 -0.000057885 14 1 0.000014955 -0.000012130 -0.000051925 15 16 0.003613256 0.000539880 -0.003267285 16 8 0.002579676 0.000055255 -0.002875198 17 8 0.000384036 -0.001149087 -0.000266251 18 1 -0.000341422 0.000033695 0.000445288 19 1 -0.000079397 0.000001489 0.000045853 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613256 RMS 0.001063205 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 = 0.000000925 at pt 33 Maximum DWI gradient std dev = 0.015050023 at pt 25 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.07672 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533257 -1.056704 1.197754 2 6 0 -0.637622 -0.608091 0.680658 3 6 0 -0.946031 0.828714 0.550215 4 6 0 -0.078944 1.790864 0.944102 5 1 0 -1.383683 -2.615993 0.245478 6 1 0 0.794435 -2.105983 1.230060 7 6 0 -1.617199 -1.557193 0.137987 8 6 0 -2.194411 1.199410 -0.124211 9 1 0 0.809681 1.609945 1.534791 10 6 0 -3.061754 0.272149 -0.581335 11 6 0 -2.765338 -1.144050 -0.439402 12 1 0 -2.393323 2.266602 -0.231204 13 1 0 -3.995779 0.546183 -1.067337 14 1 0 -3.502703 -1.851204 -0.819076 15 16 0 1.971830 -0.159612 -0.619091 16 8 0 1.470643 1.181454 -0.598333 17 8 0 3.214877 -0.670947 -0.154744 18 1 0 -0.226131 2.839852 0.720424 19 1 0 1.194106 -0.454795 1.809899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356318 0.000000 3 C 2.482418 1.475311 0.000000 4 C 2.923657 2.477199 1.353779 0.000000 5 H 2.648183 2.185786 3.485745 4.648743 0.000000 6 H 1.081778 2.143900 3.479059 4.003746 2.444117 7 C 2.449093 1.467943 2.512559 3.771676 1.089560 8 C 3.778599 2.517631 1.466533 2.442603 3.918067 9 H 2.702040 2.782789 2.159221 1.082266 4.932720 10 C 4.225530 2.871212 2.463018 3.678397 3.441062 11 C 3.683563 2.463526 2.860248 4.212424 2.131818 12 H 4.653079 3.489676 2.184672 2.638942 5.008626 13 H 5.311502 3.957910 3.463707 4.575665 4.306494 14 H 4.581245 3.464566 3.948859 5.300526 2.491671 15 S 2.484994 2.949529 3.295145 3.233204 4.247441 16 O 3.018935 3.046814 2.698870 2.269737 4.824915 17 O 3.028060 3.942537 4.478739 4.256435 5.009005 18 H 3.998457 3.472639 2.142873 1.082622 5.597477 19 H 1.083391 2.157293 2.795422 2.722728 3.709877 6 7 8 9 10 6 H 0.000000 7 C 2.703658 0.000000 8 C 4.657560 2.828565 0.000000 9 H 3.728433 4.227478 3.456211 0.000000 10 C 4.879226 2.439396 1.349466 4.610390 0.000000 11 C 4.047764 1.349921 2.432511 4.925717 1.453832 12 H 5.605050 3.919194 1.090831 3.716069 2.132425 13 H 5.937858 3.396269 2.135678 5.567325 1.087978 14 H 4.767521 2.134839 3.391269 6.009733 2.181647 15 S 2.931549 3.925243 4.410149 3.020122 5.052209 16 O 3.821978 4.192508 3.695637 2.273916 4.622742 17 O 3.136168 4.921390 5.723597 3.720479 6.361407 18 H 5.075684 4.648474 2.697885 1.802435 4.040846 19 H 1.795097 3.451667 4.237832 2.118164 4.935462 11 12 13 14 15 11 C 0.000000 12 H 3.437192 0.000000 13 H 2.182929 2.495360 0.000000 14 H 1.089920 4.304955 2.460127 0.000000 15 S 4.841711 5.009145 6.025897 5.733410 0.000000 16 O 4.834952 4.030206 5.523161 5.829229 1.431809 17 O 6.005649 6.331425 7.369382 6.852753 1.422057 18 H 4.864591 2.435351 4.761014 5.925537 3.952483 19 H 4.605608 4.943859 6.017919 5.560708 2.567485 16 17 18 19 16 O 0.000000 17 O 2.582733 0.000000 18 H 2.714488 4.993212 0.000000 19 H 2.924613 2.826669 3.749497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400187 0.6759826 0.5840405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3950066898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579787028556E-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=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001606627 -0.000182840 0.002593029 2 6 -0.000483495 0.000084619 0.000588112 3 6 -0.000762782 0.000226567 0.000694685 4 6 -0.002223066 0.000747528 0.002478054 5 1 0.000008371 -0.000000859 -0.000027776 6 1 -0.000168439 -0.000014234 0.000304133 7 6 -0.000086343 -0.000035661 -0.000096848 8 6 -0.000641457 0.000003846 0.000223375 9 1 -0.000126681 0.000078759 0.000011147 10 6 -0.000203753 -0.000150585 -0.000289179 11 6 0.000000684 -0.000146722 -0.000365271 12 1 -0.000069604 -0.000003602 0.000013340 13 1 0.000000858 -0.000027428 -0.000061516 14 1 0.000021157 -0.000014649 -0.000061645 15 16 0.003774459 0.000574493 -0.003352335 16 8 0.002586152 0.000102800 -0.002864273 17 8 0.000397734 -0.001277481 -0.000285851 18 1 -0.000331757 0.000022010 0.000434324 19 1 -0.000085412 0.000013440 0.000064496 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774459 RMS 0.001080314 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 = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011741426 at pt 71 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.34593 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523551 -1.057450 1.212560 2 6 0 -0.640049 -0.607820 0.684345 3 6 0 -0.950148 0.830509 0.554464 4 6 0 -0.092196 1.794520 0.958168 5 1 0 -1.383031 -2.616019 0.243663 6 1 0 0.783664 -2.106692 1.249868 7 6 0 -1.617938 -1.557376 0.137329 8 6 0 -2.198506 1.199323 -0.122911 9 1 0 0.804369 1.613477 1.536198 10 6 0 -3.062919 0.271452 -0.583000 11 6 0 -2.765122 -1.145106 -0.441575 12 1 0 -2.398330 2.266358 -0.229918 13 1 0 -3.995939 0.544298 -1.071687 14 1 0 -3.501091 -1.852366 -0.823626 15 16 0 1.979963 -0.158139 -0.626350 16 8 0 1.481910 1.181589 -0.610540 17 8 0 3.216674 -0.676716 -0.155992 18 1 0 -0.248112 2.844858 0.747844 19 1 0 1.189906 -0.451796 1.814305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354675 0.000000 3 C 2.483801 1.477099 0.000000 4 C 2.928753 2.479186 1.352175 0.000000 5 H 2.646310 2.186112 3.487483 4.650767 0.000000 6 H 1.081646 2.143220 3.480925 4.008949 2.442628 7 C 2.447860 1.468723 2.514346 3.773178 1.089594 8 C 3.779696 2.519170 1.467398 2.441215 3.918700 9 H 2.705079 2.783193 2.157585 1.082001 4.933965 10 C 4.225256 2.872209 2.463772 3.676973 3.441349 11 C 3.682283 2.464204 2.861691 4.212506 2.131504 12 H 4.654657 3.491179 2.184982 2.636746 5.009263 13 H 5.311231 3.958917 3.464553 4.574120 4.306395 14 H 4.579922 3.465318 3.950222 5.300484 2.491676 15 S 2.512267 2.963882 3.310181 3.258438 4.255329 16 O 3.042276 3.062911 2.719448 2.305285 4.833154 17 O 3.044799 3.947813 4.487636 4.277496 5.007785 18 H 4.004926 3.475433 2.141927 1.082476 5.600305 19 H 1.083025 2.156360 2.794877 2.724462 3.710901 6 7 8 9 10 6 H 0.000000 7 C 2.703180 0.000000 8 C 4.659141 2.829164 0.000000 9 H 3.731229 4.228323 3.455637 0.000000 10 C 4.879670 2.439561 1.349013 4.609551 0.000000 11 C 4.047160 1.349491 2.432888 4.925711 1.454414 12 H 5.606997 3.919798 1.090845 3.715199 2.132134 13 H 5.938180 3.396122 2.135416 5.566612 1.088019 14 H 4.766884 2.134647 3.391244 6.009811 2.181856 15 S 2.957733 3.935220 4.422189 3.032698 5.061332 16 O 3.842064 4.203604 3.712621 2.292177 4.635146 17 O 3.152905 4.922913 5.731037 3.731983 6.365112 18 H 5.082758 4.650678 2.696300 1.801533 4.039394 19 H 1.795077 3.452324 4.237963 2.119276 4.935249 11 12 13 14 15 11 C 0.000000 12 H 3.437647 0.000000 13 H 2.183126 2.495280 0.000000 14 H 1.089877 4.304934 2.459758 0.000000 15 S 4.850162 5.020437 6.033502 5.740320 0.000000 16 O 4.845548 4.046956 5.534043 5.837858 1.429398 17 O 6.006898 6.339985 7.372324 6.852463 1.421131 18 H 4.865168 2.431895 4.759146 5.925816 3.983807 19 H 4.605639 4.943950 6.017819 5.561090 2.582096 16 17 18 19 16 O 0.000000 17 O 2.582502 0.000000 18 H 2.757652 5.022264 0.000000 19 H 2.938211 2.835568 3.751421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261485 0.6726990 0.5823229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9961387263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634764634174E-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=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001559763 -0.000062486 0.002491822 2 6 -0.000516720 0.000110235 0.000622163 3 6 -0.000803987 0.000219991 0.000722360 4 6 -0.002121941 0.000654020 0.002347511 5 1 0.000010489 0.000001622 -0.000025639 6 1 -0.000163077 -0.000002392 0.000296492 7 6 -0.000087924 -0.000015506 -0.000079230 8 6 -0.000689228 -0.000014007 0.000273455 9 1 -0.000124461 0.000070037 0.000034154 10 6 -0.000217811 -0.000165153 -0.000294796 11 6 0.000021385 -0.000152325 -0.000406705 12 1 -0.000075946 -0.000005148 0.000022504 13 1 0.000000120 -0.000028495 -0.000062211 14 1 0.000027259 -0.000016356 -0.000069673 15 16 0.003796273 0.000583677 -0.003306653 16 8 0.002514961 0.000141906 -0.002749469 17 8 0.000388411 -0.001355369 -0.000298576 18 1 -0.000308903 0.000012137 0.000404740 19 1 -0.000089138 0.000023613 0.000077751 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796273 RMS 0.001059465 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= -0.0000080254 Current lowest Hessian eigenvalue = 0.0000445834 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009882112 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.61515 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513993 -1.057528 1.227189 2 6 0 -0.642861 -0.607327 0.688298 3 6 0 -0.954732 0.832204 0.558965 4 6 0 -0.105065 1.797817 0.971872 5 1 0 -1.382228 -2.615904 0.241946 6 1 0 0.772987 -2.106719 1.269747 7 6 0 -1.618660 -1.557454 0.136787 8 6 0 -2.202947 1.199161 -0.121252 9 1 0 0.798229 1.616821 1.538914 10 6 0 -3.064218 0.270598 -0.584749 11 6 0 -2.764798 -1.146188 -0.444070 12 1 0 -2.403939 2.266016 -0.227961 13 1 0 -3.996174 0.542266 -1.076195 14 1 0 -3.499023 -1.853692 -0.828899 15 16 0 1.988367 -0.156644 -0.633701 16 8 0 1.493175 1.181966 -0.622575 17 8 0 3.218475 -0.682982 -0.157330 18 1 0 -0.269228 2.849214 0.774197 19 1 0 1.184991 -0.448369 1.819552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353290 0.000000 3 C 2.484907 1.478594 0.000000 4 C 2.932817 2.480797 1.350864 0.000000 5 H 2.644786 2.186385 3.488940 4.652405 0.000000 6 H 1.081522 2.142635 3.482455 4.013117 2.441433 7 C 2.446857 1.469385 2.515850 3.774412 1.089622 8 C 3.780569 2.520444 1.468126 2.440167 3.919212 9 H 2.707417 2.783365 2.156107 1.081775 4.934824 10 C 4.225000 2.873042 2.464429 3.675874 3.441571 11 C 3.681228 2.464802 2.862945 4.212628 2.131241 12 H 4.655935 3.492424 2.185239 2.635076 5.009775 13 H 5.310981 3.959761 3.465282 4.572932 4.306304 14 H 4.578828 3.465974 3.951407 5.300494 2.491685 15 S 2.539348 2.978953 3.325975 3.283328 4.263289 16 O 3.065250 3.079384 2.740551 2.340065 4.841401 17 O 3.061275 3.953571 4.497169 4.298300 5.006204 18 H 4.010146 3.477737 2.141161 1.082340 5.602641 19 H 1.082686 2.155468 2.794166 2.725465 3.711827 6 7 8 9 10 6 H 0.000000 7 C 2.702825 0.000000 8 C 4.660462 2.829648 0.000000 9 H 3.733342 4.228869 3.455090 0.000000 10 C 4.880055 2.439678 1.348646 4.608769 0.000000 11 C 4.046692 1.349136 2.433218 4.925607 1.454897 12 H 5.608636 3.920284 1.090854 3.714455 2.131890 13 H 5.938473 3.395986 2.135202 5.565946 1.088055 14 H 4.766382 2.134495 3.391237 6.009772 2.182034 15 S 2.983800 3.945449 4.434854 3.046615 5.070853 16 O 3.861995 4.214804 3.730005 2.311727 4.647779 17 O 3.169225 4.924336 5.738953 3.744853 6.369006 18 H 5.088522 4.652525 2.695139 1.800846 4.038312 19 H 1.795037 3.452858 4.237830 2.119753 4.934912 11 12 13 14 15 11 C 0.000000 12 H 3.438031 0.000000 13 H 2.183287 2.495201 0.000000 14 H 1.089835 4.304919 2.459457 0.000000 15 S 4.858780 5.032520 6.041441 5.747132 0.000000 16 O 4.856182 4.064281 5.545082 5.846352 1.427311 17 O 6.008023 6.349261 7.375412 6.851740 1.420256 18 H 4.865725 2.429286 4.757740 5.926113 4.014236 19 H 4.605624 4.943744 6.017572 5.561403 2.597878 16 17 18 19 16 O 0.000000 17 O 2.582856 0.000000 18 H 2.799420 5.050566 0.000000 19 H 2.952449 2.845727 3.752542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125567 0.6693458 0.5805732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5981030211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.687649380751E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-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 -0.001472464 0.000045911 0.002331176 2 6 -0.000540140 0.000130945 0.000641806 3 6 -0.000828316 0.000207884 0.000732195 4 6 -0.001980106 0.000560684 0.002170088 5 1 0.000012073 0.000003666 -0.000022641 6 1 -0.000152228 0.000008260 0.000279227 7 6 -0.000085802 0.000001135 -0.000058746 8 6 -0.000719180 -0.000028063 0.000314394 9 1 -0.000120766 0.000060744 0.000052397 10 6 -0.000225339 -0.000175101 -0.000291019 11 6 0.000043677 -0.000153888 -0.000437651 12 1 -0.000080673 -0.000006430 0.000030881 13 1 -0.000000773 -0.000029005 -0.000060757 14 1 0.000032919 -0.000017257 -0.000075844 15 16 0.003719107 0.000573111 -0.003175859 16 8 0.002404524 0.000170815 -0.002574625 17 8 0.000363527 -0.001390611 -0.000305993 18 1 -0.000279631 0.000005356 0.000364976 19 1 -0.000090411 0.000031844 0.000085996 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719107 RMS 0.001015337 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008541415 at pt 71 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.88436 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504600 -1.056972 1.241570 2 6 0 -0.646043 -0.606630 0.692540 3 6 0 -0.959774 0.833828 0.563730 4 6 0 -0.117604 1.800805 0.985188 5 1 0 -1.381283 -2.615664 0.240360 6 1 0 0.762559 -2.106069 1.289416 7 6 0 -1.619367 -1.557445 0.136367 8 6 0 -2.207750 1.198934 -0.119237 9 1 0 0.791344 1.619962 1.542804 10 6 0 -3.065644 0.269598 -0.586564 11 6 0 -2.764342 -1.147303 -0.446891 12 1 0 -2.410184 2.265583 -0.225306 13 1 0 -3.996499 0.540077 -1.080816 14 1 0 -3.496472 -1.855172 -0.834913 15 16 0 1.997010 -0.155131 -0.641115 16 8 0 1.504509 1.182549 -0.634410 17 8 0 3.220254 -0.689715 -0.158765 18 1 0 -0.289376 2.852993 0.799242 19 1 0 1.179459 -0.444496 1.825500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352117 0.000000 3 C 2.485756 1.479844 0.000000 4 C 2.935942 2.482063 1.349786 0.000000 5 H 2.643576 2.186610 3.490162 4.653692 0.000000 6 H 1.081405 2.142134 3.483683 4.016330 2.440546 7 C 2.446054 1.469944 2.517119 3.775398 1.089645 8 C 3.781236 2.521502 1.468738 2.439409 3.919632 9 H 2.709047 2.783297 2.154764 1.081585 4.935301 10 C 4.224749 2.873735 2.464999 3.675043 3.441746 11 C 3.680359 2.465324 2.864036 4.212768 2.131021 12 H 4.656936 3.493457 2.185449 2.633863 5.010195 13 H 5.310737 3.960465 3.465908 4.572049 4.306223 14 H 4.577934 3.466542 3.952437 5.300536 2.491703 15 S 2.566147 2.994698 3.342494 3.307890 4.271309 16 O 3.087811 3.096261 2.762216 2.374150 4.849684 17 O 3.077433 3.959782 4.507307 4.318867 5.004270 18 H 4.014210 3.479596 2.140544 1.082211 5.604536 19 H 1.082375 2.154610 2.793295 2.725780 3.712686 6 7 8 9 10 6 H 0.000000 7 C 2.702606 0.000000 8 C 4.661554 2.830045 0.000000 9 H 3.734747 4.229126 3.454593 0.000000 10 C 4.880393 2.439761 1.348347 4.608042 0.000000 11 C 4.046359 1.348842 2.433512 4.925398 1.455301 12 H 5.609993 3.920681 1.090858 3.713868 2.131687 13 H 5.938747 3.395863 2.135029 5.565337 1.088087 14 H 4.766032 2.134373 3.391247 6.009614 2.182187 15 S 3.009482 3.955900 4.448129 3.061713 5.080731 16 O 3.881573 4.226140 3.747871 2.332422 4.660693 17 O 3.184895 4.925646 5.747329 3.758929 6.373053 18 H 5.093048 4.654057 2.694379 1.800336 4.037580 19 H 1.794998 3.453296 4.237458 2.119560 4.934459 11 12 13 14 15 11 C 0.000000 12 H 3.438360 0.000000 13 H 2.183420 2.495128 0.000000 14 H 1.089795 4.304912 2.459209 0.000000 15 S 4.867504 5.045404 6.049694 5.753785 0.000000 16 O 4.866874 4.082296 5.556359 5.854721 1.425479 17 O 6.008976 6.359248 7.378623 6.850538 1.419425 18 H 4.866279 2.427462 4.756780 5.926445 4.043637 19 H 4.605569 4.943265 6.017192 5.561667 2.614634 16 17 18 19 16 O 0.000000 17 O 2.583678 0.000000 18 H 2.839677 5.077998 0.000000 19 H 2.967169 2.856971 3.752881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992601 0.6659352 0.5787922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2018593317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737588302911E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001363330 0.000134964 0.002139396 2 6 -0.000553181 0.000146032 0.000648914 3 6 -0.000837374 0.000193748 0.000728503 4 6 -0.001823059 0.000477320 0.001972312 5 1 0.000013148 0.000005255 -0.000019256 6 1 -0.000138227 0.000016880 0.000256146 7 6 -0.000081649 0.000013946 -0.000038090 8 6 -0.000734626 -0.000038843 0.000345431 9 1 -0.000115851 0.000052084 0.000065460 10 6 -0.000227346 -0.000180624 -0.000280311 11 6 0.000065594 -0.000152642 -0.000457676 12 1 -0.000083886 -0.000007531 0.000037980 13 1 -0.000001680 -0.000029071 -0.000057868 14 1 0.000037876 -0.000017425 -0.000080029 15 16 0.003574352 0.000546718 -0.002993896 16 8 0.002278203 0.000190831 -0.002369557 17 8 0.000329328 -0.001391267 -0.000308943 18 1 -0.000248764 0.000001661 0.000321424 19 1 -0.000089528 0.000037965 0.000090061 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574352 RMS 0.000957984 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007515503 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.15358 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495391 -1.055832 1.255641 2 6 0 -0.649574 -0.605749 0.697073 3 6 0 -0.965257 0.835403 0.568760 4 6 0 -0.129863 1.803546 0.998095 5 1 0 -1.380205 -2.615312 0.238927 6 1 0 0.752502 -2.104777 1.308639 7 6 0 -1.620058 -1.557361 0.136073 8 6 0 -2.212923 1.198646 -0.116872 9 1 0 0.783798 1.622926 1.547718 10 6 0 -3.067190 0.268460 -0.588431 11 6 0 -2.763734 -1.148457 -0.450028 12 1 0 -2.417082 2.265064 -0.221947 13 1 0 -3.996926 0.537723 -1.085507 14 1 0 -3.493427 -1.856796 -0.841659 15 16 0 2.005849 -0.153614 -0.648564 16 8 0 1.515980 1.183314 -0.646017 17 8 0 3.221987 -0.696878 -0.160303 18 1 0 -0.308551 2.856292 0.822837 19 1 0 1.173403 -0.440196 1.832027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351117 0.000000 3 C 2.486377 1.480892 0.000000 4 C 2.938251 2.483026 1.348893 0.000000 5 H 2.642640 2.186793 3.491190 4.654675 0.000000 6 H 1.081295 2.141708 3.484648 4.018705 2.439953 7 C 2.445422 1.470417 2.518194 3.776170 1.089664 8 C 3.781723 2.522381 1.469254 2.438892 3.919985 9 H 2.710024 2.783010 2.153542 1.081428 4.935433 10 C 4.224493 2.874306 2.465489 3.674431 3.441886 11 C 3.679644 2.465775 2.864987 4.212915 2.130839 12 H 4.657694 3.494317 2.185622 2.633035 5.010547 13 H 5.310490 3.961046 3.466443 4.571420 4.306156 14 H 4.577213 3.467033 3.953335 5.300600 2.491730 15 S 2.592581 3.011053 3.359689 3.332151 4.279365 16 O 3.109932 3.113561 2.784468 2.407612 4.858042 17 O 3.093230 3.966407 4.518012 4.339229 5.001994 18 H 4.017257 3.481069 2.140049 1.082090 5.606054 19 H 1.082095 2.153782 2.792287 2.725495 3.713491 6 7 8 9 10 6 H 0.000000 7 C 2.702520 0.000000 8 C 4.662448 2.830379 0.000000 9 H 3.735492 4.229124 3.454159 0.000000 10 C 4.880694 2.439820 1.348104 4.607366 0.000000 11 C 4.046155 1.348597 2.433778 4.925092 1.455642 12 H 5.611101 3.921015 1.090857 3.713447 2.131520 13 H 5.939007 3.395753 2.134886 5.564788 1.088116 14 H 4.765835 2.134276 3.391272 6.009346 2.182319 15 S 3.034561 3.966531 4.461989 3.077849 5.090923 16 O 3.900656 4.237652 3.766291 2.354107 4.673941 17 O 3.199738 4.926832 5.756140 3.774068 6.377219 18 H 5.096473 4.655322 2.693971 1.799964 4.037158 19 H 1.794972 3.453657 4.236888 2.118748 4.933908 11 12 13 14 15 11 C 0.000000 12 H 3.438649 0.000000 13 H 2.183529 2.495065 0.000000 14 H 1.089757 4.304914 2.459002 0.000000 15 S 4.876275 5.059084 6.058232 5.760222 0.000000 16 O 4.877655 4.101097 5.567950 5.862994 1.423852 17 O 6.009719 6.369930 7.381934 6.848828 1.418635 18 H 4.866839 2.426320 4.756222 5.926819 4.071978 19 H 4.605482 4.942553 6.016697 5.561894 2.632191 16 17 18 19 16 O 0.000000 17 O 2.584860 0.000000 18 H 2.878420 5.104535 0.000000 19 H 2.982255 2.869139 3.752530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862645 0.6624793 0.5769801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8080134217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.784175873190E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-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=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001245108 0.000202350 0.001936282 2 6 -0.000555962 0.000155878 0.000644542 3 6 -0.000833115 0.000179443 0.000714246 4 6 -0.001666347 0.000408309 0.001771763 5 1 0.000013798 0.000006440 -0.000015855 6 1 -0.000122932 0.000023186 0.000230322 7 6 -0.000076297 0.000023440 -0.000019222 8 6 -0.000738188 -0.000047118 0.000366747 9 1 -0.000110155 0.000044786 0.000073653 10 6 -0.000225056 -0.000182339 -0.000264710 11 6 0.000085343 -0.000149366 -0.000466826 12 1 -0.000085699 -0.000008539 0.000043554 13 1 -0.000002504 -0.000028783 -0.000054109 14 1 0.000041932 -0.000016978 -0.000082147 15 16 0.003386440 0.000508124 -0.002785380 16 8 0.002149539 0.000203924 -0.002154260 17 8 0.000290561 -0.001365146 -0.000307999 18 1 -0.000219355 0.000000397 0.000278480 19 1 -0.000086895 0.000041993 0.000090918 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386440 RMS 0.000894254 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006712518 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.42280 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.486385 -1.054173 1.269348 2 6 0 -0.653423 -0.604701 0.701883 3 6 0 -0.971157 0.836948 0.574046 4 6 0 -0.141901 1.806110 1.010581 5 1 0 -1.379003 -2.614859 0.237658 6 1 0 0.742899 -2.102899 1.327227 7 6 0 -1.620730 -1.557212 0.135903 8 6 0 -2.218464 1.198300 -0.114169 9 1 0 0.775669 1.625774 1.553493 10 6 0 -3.068852 0.267192 -0.590331 11 6 0 -2.762967 -1.149650 -0.453458 12 1 0 -2.424637 2.264458 -0.217900 13 1 0 -3.997463 0.535202 -1.090234 14 1 0 -3.489897 -1.858550 -0.849091 15 16 0 2.014845 -0.152112 -0.656023 16 8 0 1.527654 1.184244 -0.657372 17 8 0 3.223656 -0.704429 -0.161942 18 1 0 -0.326820 2.859216 0.844930 19 1 0 1.166911 -0.435514 1.839028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350261 0.000000 3 C 2.486807 1.481772 0.000000 4 C 2.939884 2.483738 1.348148 0.000000 5 H 2.641931 2.186940 3.492058 4.655405 0.000000 6 H 1.081192 2.141348 3.485394 4.020384 2.439617 7 C 2.444930 1.470815 2.519111 3.776762 1.089680 8 C 3.782058 2.523114 1.469690 2.438567 3.920288 9 H 2.710450 2.782546 2.152433 1.081300 4.935282 10 C 4.224230 2.874771 2.465911 3.673993 3.442002 11 C 3.679057 2.466162 2.865819 4.213064 2.130689 12 H 4.658247 3.495035 2.185764 2.632514 5.010850 13 H 5.310238 3.961523 3.466901 4.570994 4.306103 14 H 4.576639 3.467455 3.954122 5.300678 2.491767 15 S 2.618579 3.027937 3.377501 3.356152 4.287422 16 O 3.131612 3.131293 2.807323 2.440533 4.866510 17 O 3.108628 3.973397 4.529236 4.359425 4.999389 18 H 4.019458 3.482220 2.139654 1.081975 5.607261 19 H 1.081846 2.152984 2.791178 2.724737 3.714244 6 7 8 9 10 6 H 0.000000 7 C 2.702549 0.000000 8 C 4.663176 2.830666 0.000000 9 H 3.735676 4.228912 3.453790 0.000000 10 C 4.880964 2.439861 1.347906 4.606741 0.000000 11 C 4.046062 1.348391 2.434023 4.924711 1.455933 12 H 5.611997 3.921302 1.090853 3.713180 2.131382 13 H 5.939253 3.395654 2.134769 5.564300 1.088141 14 H 4.765777 2.134198 3.391310 6.008992 2.182434 15 S 3.058872 3.977293 4.476396 3.094899 5.101383 16 O 3.919156 4.249375 3.785323 2.376626 4.687574 17 O 3.213643 4.927883 5.765356 3.790146 6.381475 18 H 5.098971 4.656369 2.693851 1.799701 4.036992 19 H 1.794966 3.453953 4.236165 2.117430 4.933282 11 12 13 14 15 11 C 0.000000 12 H 3.438908 0.000000 13 H 2.183619 2.495010 0.000000 14 H 1.089721 4.304925 2.458826 0.000000 15 S 4.885038 5.073535 6.067025 5.766402 0.000000 16 O 4.888565 4.120753 5.579924 5.871215 1.422393 17 O 6.010229 6.381272 7.385322 6.846603 1.417884 18 H 4.867405 2.425733 4.755999 5.927233 4.099311 19 H 4.605369 4.941661 6.016114 5.562093 2.650393 16 17 18 19 16 O 0.000000 17 O 2.586302 0.000000 18 H 2.915736 5.130228 0.000000 19 H 2.997625 2.882081 3.751628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735694 0.6589901 0.5751366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4169158110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827296936484E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.44D-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 -0.001126298 0.000249129 0.001735177 2 6 -0.000549182 0.000161347 0.000629746 3 6 -0.000817724 0.000165932 0.000691623 4 6 -0.001518807 0.000354247 0.001579713 5 1 0.000014146 0.000007305 -0.000012725 6 1 -0.000107695 0.000027298 0.000204038 7 6 -0.000070072 0.000030376 -0.000003508 8 6 -0.000732078 -0.000053571 0.000378924 9 1 -0.000104114 0.000039124 0.000077737 10 6 -0.000219760 -0.000181024 -0.000245774 11 6 0.000101619 -0.000144603 -0.000465599 12 1 -0.000086239 -0.000009514 0.000047523 13 1 -0.000003210 -0.000028218 -0.000049880 14 1 0.000044966 -0.000016062 -0.000082239 15 16 0.003174221 0.000461072 -0.002567623 16 8 0.002025704 0.000211847 -0.001941779 17 8 0.000250591 -0.001319521 -0.000303650 18 1 -0.000193027 0.000000712 0.000238833 19 1 -0.000083039 0.000044122 0.000089461 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174221 RMS 0.000828735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006097259 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.69203 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477596 -1.052062 1.282651 2 6 0 -0.657551 -0.603499 0.706938 3 6 0 -0.977441 0.838477 0.579565 4 6 0 -0.153776 1.808565 1.022647 5 1 0 -1.377676 -2.614315 0.236549 6 1 0 0.733799 -2.100506 1.345047 7 6 0 -1.621378 -1.557006 0.135845 8 6 0 -2.224363 1.197898 -0.111149 9 1 0 0.767023 1.628588 1.559975 10 6 0 -3.070625 0.265802 -0.592242 11 6 0 -2.762041 -1.150882 -0.457145 12 1 0 -2.432833 2.263764 -0.213203 13 1 0 -3.998117 0.532515 -1.094960 14 1 0 -3.485907 -1.860423 -0.857130 15 16 0 2.023954 -0.150645 -0.663471 16 8 0 1.539591 1.185329 -0.668453 17 8 0 3.225246 -0.712321 -0.163678 18 1 0 -0.344305 2.861872 0.865548 19 1 0 1.160063 -0.430510 1.846410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349523 0.000000 3 C 2.487086 1.482514 0.000000 4 C 2.940989 2.484253 1.347523 0.000000 5 H 2.641400 2.187059 3.492795 4.655937 0.000000 6 H 1.081097 2.141045 3.485962 4.021514 2.439487 7 C 2.444549 1.471151 2.519897 3.777213 1.089694 8 C 3.782271 2.523726 1.470062 2.438389 3.920553 9 H 2.710454 2.781959 2.151427 1.081196 4.934918 10 C 4.223962 2.875148 2.466274 3.673689 3.442099 11 C 3.678573 2.466494 2.866551 4.213212 2.130567 12 H 4.658634 3.495637 2.185884 2.632229 5.011116 13 H 5.309983 3.961911 3.467294 4.570724 4.306062 14 H 4.576184 3.467818 3.954814 5.300767 2.491811 15 S 2.644082 3.045254 3.395862 3.379942 4.295439 16 O 3.152865 3.149450 2.830778 2.473001 4.875117 17 O 3.123599 3.980694 4.540921 4.379500 4.996464 18 H 4.020991 3.483112 2.139340 1.081867 5.608218 19 H 1.081626 2.152219 2.790009 2.723640 3.714940 6 7 8 9 10 6 H 0.000000 7 C 2.702669 0.000000 8 C 4.663765 2.830917 0.000000 9 H 3.735430 4.228547 3.453483 0.000000 10 C 4.881204 2.439889 1.347743 4.606166 0.000000 11 C 4.046058 1.348216 2.434250 4.924279 1.456183 12 H 5.612714 3.921553 1.090846 3.713043 2.131267 13 H 5.939484 3.395566 2.134671 5.563867 1.088165 14 H 4.765831 2.134135 3.391358 6.008578 2.182535 15 S 3.082306 3.988133 4.491306 3.112757 5.112068 16 O 3.937029 4.261340 3.805009 2.399839 4.701641 17 O 3.226549 4.928789 5.774940 3.807058 6.385795 18 H 5.100728 4.657237 2.693950 1.799519 4.037022 19 H 1.794980 3.454192 4.235338 2.115752 4.932606 11 12 13 14 15 11 C 0.000000 12 H 3.439141 0.000000 13 H 2.183694 2.494961 0.000000 14 H 1.089688 4.304942 2.458674 0.000000 15 S 4.893751 5.088719 6.076038 5.772297 0.000000 16 O 4.899650 4.141307 5.592341 5.879441 1.421077 17 O 6.010496 6.393230 7.388767 6.843872 1.417171 18 H 4.867972 2.425569 4.756031 5.927677 4.125750 19 H 4.605237 4.940650 6.015472 5.562268 2.669108 16 17 18 19 16 O 0.000000 17 O 2.587916 0.000000 18 H 2.951782 5.155178 0.000000 19 H 3.013223 2.895661 3.750332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611704 0.6554788 0.5732614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0287465013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.867016988565E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001012346 0.000278324 0.001544522 2 6 -0.000534088 0.000163407 0.000605925 3 6 -0.000793517 0.000153648 0.000662463 4 6 -0.001384748 0.000313409 0.001402859 5 1 0.000014321 0.000007930 -0.000010073 6 1 -0.000093382 0.000029585 0.000178846 7 6 -0.000063026 0.000035450 0.000008241 8 6 -0.000718193 -0.000058664 0.000382732 9 1 -0.000098080 0.000035011 0.000078690 10 6 -0.000212698 -0.000177461 -0.000224633 11 6 0.000113667 -0.000138775 -0.000455006 12 1 -0.000085651 -0.000010475 0.000049917 13 1 -0.000003817 -0.000027452 -0.000045434 14 1 0.000046927 -0.000014834 -0.000080476 15 16 0.002951959 0.000409304 -0.002352238 16 8 0.001909880 0.000215913 -0.001740219 17 8 0.000211601 -0.001260846 -0.000296408 18 1 -0.000170375 0.000001838 0.000203833 19 1 -0.000078433 0.000044689 0.000086460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951959 RMS 0.000764414 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005656024 at pt 71 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.96126 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469034 -1.049566 1.295524 2 6 0 -0.661912 -0.602155 0.712191 3 6 0 -0.984073 0.840002 0.585288 4 6 0 -0.165546 1.810975 1.034307 5 1 0 -1.376220 -2.613684 0.235580 6 1 0 0.725223 -2.097671 1.362019 7 6 0 -1.621989 -1.556746 0.135883 8 6 0 -2.230602 1.197438 -0.107840 9 1 0 0.757916 1.631446 1.567030 10 6 0 -3.072508 0.264296 -0.594142 11 6 0 -2.760968 -1.152151 -0.461039 12 1 0 -2.441638 2.262978 -0.207918 13 1 0 -3.998896 0.529664 -1.099647 14 1 0 -3.481500 -1.862403 -0.865668 15 16 0 2.033140 -0.149232 -0.670892 16 8 0 1.551840 1.186563 -0.679247 17 8 0 3.226743 -0.720512 -0.165504 18 1 0 -0.361156 2.864350 0.884779 19 1 0 1.152929 -0.425247 1.854102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348885 0.000000 3 C 2.487252 1.483142 0.000000 4 C 2.941704 2.484620 1.346994 0.000000 5 H 2.641005 2.187154 3.493425 4.656319 0.000000 6 H 1.081008 2.140791 3.486392 4.022236 2.439507 7 C 2.444253 1.471435 2.520575 3.777557 1.089706 8 C 3.782392 2.524238 1.470382 2.438316 3.920785 9 H 2.710165 2.781301 2.150517 1.081113 4.934412 10 C 4.223694 2.875451 2.466588 3.673485 3.442180 11 C 3.678172 2.466780 2.867199 4.213359 2.130466 12 H 4.658894 3.496143 2.185986 2.632114 5.011351 13 H 5.309728 3.962226 3.467633 4.570568 4.306031 14 H 4.575825 3.468132 3.955428 5.300864 2.491862 15 S 2.669048 3.062900 3.414695 3.403577 4.303364 16 O 3.173714 3.168013 2.854821 2.505109 4.883883 17 O 3.138127 3.988232 4.553006 4.399500 4.993219 18 H 4.022022 3.483805 2.139089 1.081767 5.608981 19 H 1.081432 2.151489 2.788821 2.722339 3.715570 6 7 8 9 10 6 H 0.000000 7 C 2.702852 0.000000 8 C 4.664240 2.831137 0.000000 9 H 3.734892 4.228084 3.453229 0.000000 10 C 4.881415 2.439905 1.347609 4.605639 0.000000 11 C 4.046119 1.348068 2.434462 4.923822 1.456398 12 H 5.613285 3.921774 1.090838 3.713007 2.131172 13 H 5.939696 3.395487 2.134588 5.563484 1.088187 14 H 4.765969 2.134084 3.391412 6.008132 2.182624 15 S 3.104801 3.998993 4.506666 3.131342 5.122942 16 O 3.954271 4.273566 3.825374 2.423632 4.716186 17 O 3.238441 4.929536 5.784848 3.824721 6.390160 18 H 5.101924 4.657964 2.694200 1.799400 4.037191 19 H 1.795015 3.454379 4.234454 2.113867 4.931905 11 12 13 14 15 11 C 0.000000 12 H 3.439352 0.000000 13 H 2.183755 2.494917 0.000000 14 H 1.089655 4.304964 2.458542 0.000000 15 S 4.902382 5.104580 6.085243 5.777901 0.000000 16 O 4.910958 4.162774 5.605258 5.887738 1.419883 17 O 6.010519 6.405744 7.392254 6.840663 1.416498 18 H 4.868531 2.425704 4.756244 5.928136 4.151438 19 H 4.605090 4.939574 6.014798 5.562418 2.688224 16 17 18 19 16 O 0.000000 17 O 2.589627 0.000000 18 H 2.986754 5.179513 0.000000 19 H 3.029012 2.909758 3.748798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490620 0.6519553 0.5713547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6435863932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903506909395E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000906444 0.000293765 0.001369102 2 6 -0.000512323 0.000162938 0.000574875 3 6 -0.000762766 0.000142716 0.000628414 4 6 -0.001265525 0.000282985 0.001244570 5 1 0.000014436 0.000008383 -0.000008020 6 1 -0.000080458 0.000030502 0.000155680 7 6 -0.000055152 0.000039174 0.000015771 8 6 -0.000698172 -0.000062652 0.000379074 9 1 -0.000092299 0.000032144 0.000077504 10 6 -0.000204929 -0.000172361 -0.000202109 11 6 0.000121253 -0.000132243 -0.000436516 12 1 -0.000084086 -0.000011405 0.000050842 13 1 -0.000004372 -0.000026557 -0.000040926 14 1 0.000047836 -0.000013443 -0.000077151 15 16 0.002730100 0.000356266 -0.002146518 16 8 0.001802909 0.000217006 -0.001554177 17 8 0.000174817 -0.001194523 -0.000286834 18 1 -0.000151344 0.000003208 0.000173897 19 1 -0.000073480 0.000044096 0.000082523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730100 RMS 0.000703137 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005377511 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 3.23049 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460704 -1.046745 1.307956 2 6 0 -0.666455 -0.600681 0.717586 3 6 0 -0.991011 0.841532 0.591175 4 6 0 -0.177267 1.813390 1.045592 5 1 0 -1.374621 -2.612970 0.234715 6 1 0 0.717167 -2.094461 1.378108 7 6 0 -1.622550 -1.556434 0.135991 8 6 0 -2.237155 1.196921 -0.104281 9 1 0 0.748386 1.634420 1.574552 10 6 0 -3.074504 0.262681 -0.596004 11 6 0 -2.759765 -1.153455 -0.465085 12 1 0 -2.451007 2.262096 -0.202127 13 1 0 -3.999813 0.526652 -1.104253 14 1 0 -3.476734 -1.864478 -0.874575 15 16 0 2.042367 -0.147890 -0.678272 16 8 0 1.564441 1.187939 -0.689745 17 8 0 3.228137 -0.728962 -0.167410 18 1 0 -0.377528 2.866724 0.902754 19 1 0 1.145565 -0.419783 1.862044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348331 0.000000 3 C 2.487336 1.483677 0.000000 4 C 2.942145 2.484881 1.346545 0.000000 5 H 2.640705 2.187229 3.493967 4.656592 0.000000 6 H 1.080927 2.140578 3.486716 4.022671 2.439626 7 C 2.444019 1.471677 2.521165 3.777821 1.089718 8 C 3.782445 2.524666 1.470658 2.438315 3.920989 9 H 2.709701 2.780619 2.149699 1.081047 4.933827 10 C 4.223429 2.875693 2.466861 3.673352 3.442247 11 C 3.677836 2.467025 2.867777 4.213503 2.130382 12 H 4.659060 3.496569 2.186074 2.632116 5.011558 13 H 5.309476 3.962481 3.467927 4.570491 4.306007 14 H 4.575538 3.468404 3.955975 5.300966 2.491916 15 S 2.693455 3.080772 3.433924 3.427113 4.311144 16 O 3.194192 3.186949 2.879426 2.536953 4.892814 17 O 3.152202 3.995938 4.565426 4.419469 4.989646 18 H 4.022693 3.484346 2.138889 1.081674 5.609592 19 H 1.081263 2.150796 2.787648 2.720945 3.716128 6 7 8 9 10 6 H 0.000000 7 C 2.703072 0.000000 8 C 4.664621 2.831330 0.000000 9 H 3.734182 4.227569 3.453019 0.000000 10 C 4.881598 2.439911 1.347497 4.605157 0.000000 11 C 4.046221 1.347940 2.434659 4.923361 1.456586 12 H 5.613738 3.921968 1.090828 3.713043 2.131090 13 H 5.939886 3.395413 2.134518 5.563142 1.088207 14 H 4.766159 2.134042 3.391471 6.007675 2.182704 15 S 3.126338 4.009818 4.522421 3.150592 5.133975 16 O 3.970900 4.286063 3.846425 2.447925 4.731247 17 O 3.249336 4.930104 5.795034 3.843068 6.394554 18 H 5.102713 4.658576 2.694546 1.799325 4.037449 19 H 1.795067 3.454518 4.233552 2.111907 4.931201 11 12 13 14 15 11 C 0.000000 12 H 3.439544 0.000000 13 H 2.183807 2.494874 0.000000 14 H 1.089625 4.304987 2.458427 0.000000 15 S 4.910914 5.121051 6.094621 5.783224 0.000000 16 O 4.922535 4.185142 5.618723 5.896174 1.418797 17 O 6.010305 6.418747 7.395776 6.837015 1.415865 18 H 4.869073 2.426037 4.756571 5.928596 4.176534 19 H 4.604933 4.938483 6.014114 5.562542 2.707652 16 17 18 19 16 O 0.000000 17 O 2.591375 0.000000 18 H 3.020864 5.203367 0.000000 19 H 3.044972 2.924274 3.747156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372390 0.6484282 0.5694169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2614754560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.936992651884E-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 -0.000810159 0.000299230 0.001211106 2 6 -0.000485710 0.000160641 0.000538632 3 6 -0.000727559 0.000133105 0.000591072 4 6 -0.001160751 0.000259981 0.001105834 5 1 0.000014565 0.000008718 -0.000006594 6 1 -0.000069095 0.000030488 0.000134990 7 6 -0.000046501 0.000041887 0.000019319 8 6 -0.000673408 -0.000065644 0.000369008 9 1 -0.000086911 0.000030151 0.000075032 10 6 -0.000197236 -0.000166335 -0.000178882 11 6 0.000124572 -0.000125313 -0.000411900 12 1 -0.000081705 -0.000012262 0.000050469 13 1 -0.000004924 -0.000025589 -0.000036454 14 1 0.000047770 -0.000012018 -0.000072632 15 16 0.002515861 0.000304801 -0.001954629 16 8 0.001704371 0.000215800 -0.001385802 17 8 0.000140843 -0.001124836 -0.000275485 18 1 -0.000135525 0.000004474 0.000148837 19 1 -0.000068498 0.000042722 0.000078079 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515861 RMS 0.000645945 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005242932 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 3.49972 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452605 -1.043648 1.319946 2 6 0 -0.671134 -0.599085 0.723067 3 6 0 -0.998216 0.843074 0.597184 4 6 0 -0.188988 1.815848 1.056541 5 1 0 -1.372860 -2.612176 0.233905 6 1 0 0.709616 -2.090933 1.393315 7 6 0 -1.623046 -1.556072 0.136141 8 6 0 -2.243992 1.196346 -0.100518 9 1 0 0.738460 1.637559 1.582472 10 6 0 -3.076616 0.260963 -0.597801 11 6 0 -2.758454 -1.154790 -0.469222 12 1 0 -2.460880 2.261117 -0.195931 13 1 0 -4.000884 0.523482 -1.108731 14 1 0 -3.471674 -1.866639 -0.883718 15 16 0 2.051609 -0.146631 -0.685600 16 8 0 1.577424 1.189452 -0.699949 17 8 0 3.229416 -0.737636 -0.169386 18 1 0 -0.393564 2.869052 0.919624 19 1 0 1.138017 -0.414161 1.870191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347846 0.000000 3 C 2.487365 1.484134 0.000000 4 C 2.942404 2.485070 1.346160 0.000000 5 H 2.640471 2.187289 3.494436 4.656788 0.000000 6 H 1.080854 2.140400 3.486964 4.022915 2.439801 7 C 2.443829 1.471884 2.521681 3.778029 1.089728 8 C 3.782449 2.525024 1.470900 2.438362 3.921166 9 H 2.709152 2.779948 2.148963 1.080995 4.933209 10 C 4.223170 2.875886 2.467102 3.673270 3.442303 11 C 3.677550 2.467239 2.868296 4.213645 2.130312 12 H 4.659157 3.496928 2.186152 2.632194 5.011739 13 H 5.309231 3.962686 3.468184 4.570467 4.305988 14 H 4.575305 3.468641 3.956464 5.301070 2.491972 15 S 2.717291 3.098772 3.453475 3.450602 4.318725 16 O 3.214331 3.206220 2.904557 2.568625 4.901901 17 O 3.165822 4.003743 4.578116 4.439443 4.985728 18 H 4.023117 3.484774 2.138728 1.081589 5.610088 19 H 1.081116 2.150144 2.786517 2.719542 3.716612 6 7 8 9 10 6 H 0.000000 7 C 2.703308 0.000000 8 C 4.664927 2.831498 0.000000 9 H 3.733399 4.227040 3.452846 0.000000 10 C 4.881753 2.439908 1.347403 4.604717 0.000000 11 C 4.046346 1.347829 2.434842 4.922913 1.456749 12 H 5.614097 3.922138 1.090817 3.713128 2.131020 13 H 5.940051 3.395344 2.134457 5.562834 1.088226 14 H 4.766379 2.134007 3.391531 6.007223 2.182776 15 S 3.146926 4.020557 4.538513 3.170465 5.145147 16 O 3.986950 4.298832 3.868149 2.472672 4.746853 17 O 3.259270 4.930474 5.805447 3.862048 6.398967 18 H 5.103218 4.659097 2.694943 1.799283 4.037756 19 H 1.795133 3.454614 4.232660 2.109972 4.930508 11 12 13 14 15 11 C 0.000000 12 H 3.439718 0.000000 13 H 2.183850 2.494833 0.000000 14 H 1.089595 4.305012 2.458328 0.000000 15 S 4.919341 5.138053 6.104160 5.788293 0.000000 16 O 4.934425 4.208372 5.632773 5.904816 1.417807 17 O 6.009868 6.432161 7.399326 6.832973 1.415271 18 H 4.869590 2.426489 4.756962 5.929045 4.201186 19 H 4.604766 4.937411 6.013440 5.562639 2.727324 16 17 18 19 16 O 0.000000 17 O 2.593114 0.000000 18 H 3.054318 5.226865 0.000000 19 H 3.061090 2.939126 3.745504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256971 0.6449046 0.5674489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8824502369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.967722668656E-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 -0.000723961 0.000297905 0.001070894 2 6 -0.000456025 0.000157057 0.000499277 3 6 -0.000689696 0.000124659 0.000551914 4 6 -0.001069066 0.000241830 0.000986028 5 1 0.000014744 0.000008973 -0.000005752 6 1 -0.000059272 0.000029904 0.000116892 7 6 -0.000037276 0.000043791 0.000019527 8 6 -0.000645122 -0.000067693 0.000353758 9 1 -0.000081983 0.000028687 0.000071920 10 6 -0.000190073 -0.000159866 -0.000155604 11 6 0.000124122 -0.000118237 -0.000383037 12 1 -0.000078669 -0.000012996 0.000049013 13 1 -0.000005503 -0.000024596 -0.000032101 14 1 0.000046863 -0.000010653 -0.000067316 15 16 0.002313875 0.000257043 -0.001778546 16 8 0.001613354 0.000212719 -0.001235574 17 8 0.000109773 -0.001054880 -0.000262931 18 1 -0.000122396 0.000005461 0.000128161 19 1 -0.000063689 0.000040892 0.000073477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313875 RMS 0.000593321 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005229230 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 3.76896 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444734 -1.040315 1.331503 2 6 0 -0.675903 -0.597375 0.728575 3 6 0 -1.005648 0.844632 0.603271 4 6 0 -0.200750 1.818370 1.067201 5 1 0 -1.370917 -2.611302 0.233098 6 1 0 0.702547 -2.087135 1.407669 7 6 0 -1.623462 -1.555660 0.136301 8 6 0 -2.251078 1.195713 -0.096601 9 1 0 0.728153 1.640892 1.590750 10 6 0 -3.078852 0.259147 -0.599506 11 6 0 -2.757064 -1.156155 -0.473389 12 1 0 -2.471189 2.260039 -0.189438 13 1 0 -4.002127 0.520159 -1.113035 14 1 0 -3.466388 -1.868879 -0.892962 15 16 0 2.060845 -0.145462 -0.692871 16 8 0 1.590802 1.191096 -0.709862 17 8 0 3.230570 -0.746504 -0.171418 18 1 0 -0.409387 2.871368 0.935549 19 1 0 1.130316 -0.408415 1.878511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347421 0.000000 3 C 2.487359 1.484527 0.000000 4 C 2.942547 2.485209 1.345830 0.000000 5 H 2.640281 2.187337 3.494844 4.656932 0.000000 6 H 1.080787 2.140251 3.487154 4.023038 2.440004 7 C 2.443670 1.472062 2.522134 3.778196 1.089738 8 C 3.782421 2.525324 1.471114 2.438439 3.921320 9 H 2.708580 2.779309 2.148304 1.080954 4.932593 10 C 4.222921 2.876038 2.467315 3.673222 3.442347 11 C 3.677304 2.467425 2.868764 4.213783 2.130253 12 H 4.659206 3.497230 2.186223 2.632319 5.011896 13 H 5.308994 3.962850 3.468411 4.570476 4.305972 14 H 4.575111 3.468849 3.956905 5.301173 2.492028 15 S 2.740560 3.116813 3.473277 3.474090 4.326058 16 O 3.234167 3.225784 2.930172 2.600209 4.911129 17 O 3.178990 4.011578 4.591013 4.459452 4.981444 18 H 4.023377 3.485118 2.138596 1.081511 5.610495 19 H 1.080989 2.149531 2.785445 2.718185 3.717023 6 7 8 9 10 6 H 0.000000 7 C 2.703546 0.000000 8 C 4.665171 2.831643 0.000000 9 H 3.732608 4.226519 3.452702 0.000000 10 C 4.881882 2.439897 1.347323 4.604316 0.000000 11 C 4.046481 1.347731 2.435011 4.922487 1.456892 12 H 5.614380 3.922283 1.090805 3.713246 2.130957 13 H 5.940193 3.395278 2.134405 5.562557 1.088244 14 H 4.766608 2.133978 3.391591 6.006787 2.182841 15 S 3.166597 4.031167 4.554884 3.190933 5.156444 16 O 4.002466 4.311863 3.890521 2.497858 4.763022 17 O 3.268288 4.930624 5.816036 3.881622 6.403390 18 H 5.103533 4.659545 2.695363 1.799265 4.038086 19 H 1.795211 3.454672 4.231799 2.108127 4.929838 11 12 13 14 15 11 C 0.000000 12 H 3.439874 0.000000 13 H 2.183887 2.494791 0.000000 14 H 1.089567 4.305035 2.458241 0.000000 15 S 4.927669 5.155503 6.113855 5.793144 0.000000 16 O 4.946660 4.232405 5.647439 5.913725 1.416904 17 O 6.009223 6.445904 7.402904 6.828587 1.414716 18 H 4.870076 2.427004 4.757380 5.929473 4.225525 19 H 4.604592 4.936384 6.012784 5.562706 2.747187 16 17 18 19 16 O 0.000000 17 O 2.594813 0.000000 18 H 3.087304 5.250110 0.000000 19 H 3.077362 2.954247 3.743906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144320 0.6413904 0.5654524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5065652270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995947596118E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-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 -0.000647584 0.000292207 0.000947760 2 6 -0.000424867 0.000152557 0.000458736 3 6 -0.000650653 0.000117185 0.000512308 4 6 -0.000988743 0.000226600 0.000883530 5 1 0.000014966 0.000009176 -0.000005383 6 1 -0.000050874 0.000029004 0.000101283 7 6 -0.000027774 0.000045026 0.000017271 8 6 -0.000614374 -0.000068843 0.000334643 9 1 -0.000077521 0.000027492 0.000068603 10 6 -0.000183584 -0.000153312 -0.000132931 11 6 0.000120601 -0.000111202 -0.000351750 12 1 -0.000075141 -0.000013561 0.000046717 13 1 -0.000006107 -0.000023606 -0.000027946 14 1 0.000045275 -0.000009408 -0.000061574 15 16 0.002126685 0.000214354 -0.001618820 16 8 0.001528831 0.000208117 -0.001102886 17 8 0.000081480 -0.000986731 -0.000249686 18 1 -0.000111427 0.000006113 0.000111226 19 1 -0.000059189 0.000038832 0.000068898 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126685 RMS 0.000545371 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005307238 at pt 71 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.03820 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437084 -1.036777 1.342644 2 6 0 -0.680722 -0.595560 0.734061 3 6 0 -1.013269 0.846209 0.609395 4 6 0 -0.212585 1.820968 1.077623 5 1 0 -1.368770 -2.610351 0.232243 6 1 0 0.695933 -2.083103 1.421215 7 6 0 -1.623784 -1.555201 0.136446 8 6 0 -2.258376 1.195025 -0.092582 9 1 0 0.717473 1.644430 1.599368 10 6 0 -3.081217 0.257239 -0.601094 11 6 0 -2.755619 -1.157548 -0.477533 12 1 0 -2.481860 2.258864 -0.182757 13 1 0 -4.003558 0.516688 -1.117123 14 1 0 -3.460944 -1.871189 -0.902186 15 16 0 2.070059 -0.144382 -0.700082 16 8 0 1.604582 1.192865 -0.719496 17 8 0 3.231588 -0.755543 -0.173495 18 1 0 -0.425096 2.873696 0.950682 19 1 0 1.122487 -0.402566 1.886976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347047 0.000000 3 C 2.487330 1.484866 0.000000 4 C 2.942620 2.485316 1.345544 0.000000 5 H 2.640120 2.187376 3.495200 4.657040 0.000000 6 H 1.080728 2.140126 3.487304 4.023087 2.440214 7 C 2.443533 1.472216 2.522534 3.778335 1.089747 8 C 3.782369 2.525574 1.471304 2.438533 3.921452 9 H 2.708025 2.778716 2.147713 1.080922 4.931998 10 C 4.222681 2.876157 2.467504 3.673198 3.442381 11 C 3.677088 2.467587 2.869187 4.213916 2.130203 12 H 4.659220 3.497483 2.186289 2.632474 5.012030 13 H 5.308767 3.962981 3.468613 4.570507 4.305957 14 H 4.574946 3.469030 3.957302 5.301274 2.492084 15 S 2.763278 3.134824 3.493267 3.497613 4.333103 16 O 3.253733 3.245598 2.956226 2.631776 4.920476 17 O 3.191712 4.019381 4.604057 4.479513 4.976769 18 H 4.023529 3.485399 2.138488 1.081439 5.610833 19 H 1.080879 2.148959 2.784440 2.716905 3.717368 6 7 8 9 10 6 H 0.000000 7 C 2.703775 0.000000 8 C 4.665366 2.831766 0.000000 9 H 3.731850 4.226022 3.452584 0.000000 10 C 4.881986 2.439879 1.347254 4.603952 0.000000 11 C 4.046616 1.347645 2.435166 4.922089 1.457019 12 H 5.614603 3.922407 1.090793 3.713385 2.130900 13 H 5.940310 3.395215 2.134358 5.562307 1.088262 14 H 4.766836 2.133954 3.391651 6.006373 2.182900 15 S 3.185398 4.041617 4.571479 3.211978 5.167857 16 O 4.017493 4.325142 3.913498 2.523490 4.779762 17 O 3.276441 4.930533 5.826746 3.901754 6.407813 18 H 5.103720 4.659932 2.695785 1.799264 4.038420 19 H 1.795296 3.454697 4.230979 2.106406 4.929195 11 12 13 14 15 11 C 0.000000 12 H 3.440015 0.000000 13 H 2.183917 2.494750 0.000000 14 H 1.089540 4.305057 2.458167 0.000000 15 S 4.935909 5.173315 6.123705 5.797819 0.000000 16 O 4.959268 4.257165 5.662734 5.922952 1.416078 17 O 6.008385 6.459893 7.406507 6.823903 1.414200 18 H 4.870530 2.427547 4.757804 5.929876 4.249661 19 H 4.604412 4.935415 6.012153 5.562744 2.767204 16 17 18 19 16 O 0.000000 17 O 2.596452 0.000000 18 H 3.119981 5.273185 0.000000 19 H 3.093786 2.969586 3.742399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034392 0.6378903 0.5634295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1338999176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.102190813753E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580375 0.000283805 0.000840374 2 6 -0.000393505 0.000147419 0.000418644 3 6 -0.000611558 0.000110489 0.000473399 4 6 -0.000917994 0.000212994 0.000796211 5 1 0.000015195 0.000009342 -0.000005345 6 1 -0.000043740 0.000027957 0.000087943 7 6 -0.000018419 0.000045679 0.000013523 8 6 -0.000582111 -0.000069169 0.000313014 9 1 -0.000073484 0.000026392 0.000065306 10 6 -0.000177663 -0.000146868 -0.000111547 11 6 0.000114823 -0.000104374 -0.000319647 12 1 -0.000071283 -0.000013930 0.000043840 13 1 -0.000006714 -0.000022638 -0.000024060 14 1 0.000043182 -0.000008316 -0.000055717 15 16 0.001955337 0.000177387 -0.001475133 16 8 0.001449838 0.000202299 -0.000986454 17 8 0.000055692 -0.000921593 -0.000236189 18 1 -0.000102165 0.000006445 0.000097383 19 1 -0.000055056 0.000036681 0.000064455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955337 RMS 0.000501960 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005447104 at pt 71 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.30744 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429645 -1.033061 1.353390 2 6 0 -0.685559 -0.593648 0.739484 3 6 0 -1.021046 0.847803 0.615522 4 6 0 -0.224516 1.823643 1.087853 5 1 0 -1.366407 -2.609323 0.231300 6 1 0 0.689743 -2.078866 1.434010 7 6 0 -1.624003 -1.554696 0.136553 8 6 0 -2.265848 1.194282 -0.088508 9 1 0 0.706428 1.648167 1.608322 10 6 0 -3.083712 0.255242 -0.602548 11 6 0 -2.754144 -1.158966 -0.481606 12 1 0 -2.492819 2.257595 -0.175993 13 1 0 -4.005187 0.513074 -1.120965 14 1 0 -3.455403 -1.873563 -0.911289 15 16 0 2.079241 -0.143390 -0.707230 16 8 0 1.618758 1.194752 -0.728865 17 8 0 3.232459 -0.764731 -0.175605 18 1 0 -0.440764 2.876045 0.965163 19 1 0 1.114549 -0.396630 1.895567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346715 0.000000 3 C 2.487288 1.485160 0.000000 4 C 2.942651 2.485401 1.345296 0.000000 5 H 2.639979 2.187407 3.495514 4.657122 0.000000 6 H 1.080675 2.140022 3.487422 4.023092 2.440420 7 C 2.443412 1.472351 2.522889 3.778453 1.089757 8 C 3.782301 2.525783 1.471475 2.438638 3.921566 9 H 2.707505 2.778172 2.147185 1.080896 4.931435 10 C 4.222451 2.876248 2.467673 3.673192 3.442408 11 C 3.676897 2.467730 2.869572 4.214045 2.130160 12 H 4.659208 3.497696 2.186350 2.632645 5.012143 13 H 5.308549 3.963084 3.468793 4.570551 4.305942 14 H 4.574802 3.469189 3.957661 5.301371 2.492139 15 S 2.785469 3.152750 3.513391 3.521198 4.339834 16 O 3.273061 3.265624 2.982670 2.663386 4.929921 17 O 3.203996 4.027098 4.617191 4.499631 4.971686 18 H 4.023611 3.485631 2.138397 1.081373 5.611117 19 H 1.080784 2.148425 2.783504 2.715715 3.717652 6 7 8 9 10 6 H 0.000000 7 C 2.703992 0.000000 8 C 4.665520 2.831871 0.000000 9 H 3.731144 4.225558 3.452487 0.000000 10 C 4.882069 2.439856 1.347195 4.603623 0.000000 11 C 4.046747 1.347568 2.435310 4.921723 1.457130 12 H 5.614776 3.922510 1.090781 3.713538 2.130849 13 H 5.940406 3.395153 2.134318 5.562082 1.088278 14 H 4.767055 2.133934 3.391708 6.005986 2.182954 15 S 3.203386 4.051885 4.588243 3.233585 5.179377 16 O 4.032080 4.338654 3.937032 2.549583 4.797068 17 O 3.283780 4.930184 5.837524 3.922410 6.412226 18 H 5.103823 4.660270 2.696197 1.799275 4.038749 19 H 1.795386 3.454694 4.230205 2.104819 4.928581 11 12 13 14 15 11 C 0.000000 12 H 3.440142 0.000000 13 H 2.183943 2.494710 0.000000 14 H 1.089514 4.305078 2.458102 0.000000 15 S 4.944078 5.191403 6.133709 5.802364 0.000000 16 O 4.972264 4.282566 5.678661 5.932534 1.415322 17 O 6.007368 6.474045 7.410129 6.818961 1.413719 18 H 4.870953 2.428096 4.758221 5.930253 4.273676 19 H 4.604226 4.934509 6.011549 5.562754 2.787349 16 17 18 19 16 O 0.000000 17 O 2.598019 0.000000 18 H 3.152476 5.296146 0.000000 19 H 3.110364 2.985095 3.740996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927126 0.6344085 0.5613826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7645571480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.104582821371E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000521448 0.000273758 0.000747114 2 6 -0.000362976 0.000141818 0.000380318 3 6 -0.000573250 0.000104387 0.000436129 4 6 -0.000855161 0.000200224 0.000721763 5 1 0.000015385 0.000009479 -0.000005491 6 1 -0.000037706 0.000026851 0.000076604 7 6 -0.000009595 0.000045834 0.000009171 8 6 -0.000549140 -0.000068785 0.000290081 9 1 -0.000069827 0.000025296 0.000062139 10 6 -0.000172053 -0.000140646 -0.000091999 11 6 0.000107561 -0.000097835 -0.000288037 12 1 -0.000067234 -0.000014099 0.000040610 13 1 -0.000007268 -0.000021697 -0.000020525 14 1 0.000040761 -0.000007375 -0.000050001 15 16 0.001799745 0.000146268 -0.001346679 16 8 0.001375595 0.000195530 -0.000884623 17 8 0.000032131 -0.000860030 -0.000222804 18 1 -0.000094218 0.000006503 0.000086019 19 1 -0.000051302 0.000034519 0.000060209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799745 RMS 0.000462804 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005631258 at pt 71 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.57669 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422405 -1.029189 1.363765 2 6 0 -0.690388 -0.591649 0.744816 3 6 0 -1.028948 0.849413 0.621624 4 6 0 -0.236556 1.826388 1.097936 5 1 0 -1.363822 -2.608220 0.230244 6 1 0 0.683948 -2.074450 1.446114 7 6 0 -1.624114 -1.554147 0.136610 8 6 0 -2.273456 1.193488 -0.084424 9 1 0 0.695027 1.652086 1.617615 10 6 0 -3.086336 0.253164 -0.603859 11 6 0 -2.752661 -1.160409 -0.485571 12 1 0 -2.503995 2.256237 -0.169237 13 1 0 -4.007017 0.509325 -1.124542 14 1 0 -3.449817 -1.875996 -0.920191 15 16 0 2.088383 -0.142477 -0.714320 16 8 0 1.633318 1.196752 -0.737983 17 8 0 3.233169 -0.774050 -0.177737 18 1 0 -0.456441 2.878417 0.979108 19 1 0 1.106515 -0.390620 1.904267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346420 0.000000 3 C 2.487236 1.485415 0.000000 4 C 2.942654 2.485469 1.345079 0.000000 5 H 2.639852 2.187432 3.495790 4.657185 0.000000 6 H 1.080628 2.139934 3.487517 4.023070 2.440618 7 C 2.443303 1.472468 2.523205 3.778555 1.089766 8 C 3.782223 2.525956 1.471629 2.438750 3.921663 9 H 2.707027 2.777678 2.146712 1.080877 4.930909 10 C 4.222231 2.876316 2.467826 3.673198 3.442426 11 C 3.676725 2.467855 2.869921 4.214170 2.130123 12 H 4.659178 3.497873 2.186407 2.632827 5.012238 13 H 5.308340 3.963164 3.468955 4.570606 4.305928 14 H 4.574673 3.469329 3.957986 5.301465 2.492193 15 S 2.807165 3.170553 3.533603 3.544861 4.346241 16 O 3.292182 3.285830 3.009458 2.695082 4.939445 17 O 3.215855 4.034685 4.630363 4.519802 4.966182 18 H 4.023644 3.485825 2.138320 1.081311 5.611357 19 H 1.080703 2.147929 2.782636 2.714615 3.717885 6 7 8 9 10 6 H 0.000000 7 C 2.704194 0.000000 8 C 4.665641 2.831960 0.000000 9 H 3.730496 4.225129 3.452411 0.000000 10 C 4.882132 2.439827 1.347143 4.603328 0.000000 11 C 4.046870 1.347500 2.435444 4.921389 1.457229 12 H 5.614908 3.922596 1.090769 3.713702 2.130802 13 H 5.940482 3.395092 2.134281 5.561883 1.088294 14 H 4.767263 2.133918 3.391764 6.005627 2.183004 15 S 3.220626 4.061961 4.605129 3.255736 5.190997 16 O 4.046275 4.352381 3.961064 2.576152 4.814922 17 O 3.290359 4.929561 5.848319 3.943551 6.416611 18 H 5.103868 4.660567 2.696596 1.799294 4.039069 19 H 1.795480 3.454669 4.229480 2.103364 4.927997 11 12 13 14 15 11 C 0.000000 12 H 3.440257 0.000000 13 H 2.183965 2.494671 0.000000 14 H 1.089489 4.305097 2.458046 0.000000 15 S 4.952193 5.209691 6.143861 5.806817 0.000000 16 O 4.985652 4.308520 5.695205 5.942494 1.414630 17 O 6.006180 6.488279 7.413757 6.813797 1.413273 18 H 4.871347 2.428637 4.758626 5.930605 4.297631 19 H 4.604035 4.933666 6.010973 5.562739 2.807604 16 17 18 19 16 O 0.000000 17 O 2.599511 0.000000 18 H 3.184885 5.319026 0.000000 19 H 3.127100 3.000737 3.739700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822437 0.6309484 0.5593151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3986531497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.106791143751E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.97D-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 -0.000469905 0.000262701 0.000666349 2 6 -0.000333976 0.000135869 0.000344652 3 6 -0.000536304 0.000098711 0.000401166 4 6 -0.000798774 0.000187872 0.000657933 5 1 0.000015480 0.000009589 -0.000005688 6 1 -0.000032612 0.000025733 0.000066993 7 6 -0.000001674 0.000045559 0.000004980 8 6 -0.000516138 -0.000067820 0.000266852 9 1 -0.000066475 0.000024154 0.000059107 10 6 -0.000166437 -0.000134659 -0.000074717 11 6 0.000099552 -0.000091640 -0.000257907 12 1 -0.000063118 -0.000014081 0.000037233 13 1 -0.000007722 -0.000020779 -0.000017391 14 1 0.000038169 -0.000006576 -0.000044595 15 16 0.001659164 0.000120724 -0.001232381 16 8 0.001305437 0.000188072 -0.000795572 17 8 0.000010524 -0.000802163 -0.000209824 18 1 -0.000087286 0.000006344 0.000076617 19 1 -0.000047906 0.000032390 0.000056192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659164 RMS 0.000427536 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005847219 at pt 71 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.84593 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415352 -1.025182 1.373797 2 6 0 -0.695193 -0.589572 0.750040 3 6 0 -1.036949 0.851036 0.627681 4 6 0 -0.248708 1.829193 1.107906 5 1 0 -1.361019 -2.607048 0.229064 6 1 0 0.678515 -2.069878 1.457590 7 6 0 -1.624118 -1.553557 0.136613 8 6 0 -2.281166 1.192646 -0.080365 9 1 0 0.683283 1.656164 1.627246 10 6 0 -3.089081 0.251009 -0.605025 11 6 0 -2.751185 -1.161873 -0.489403 12 1 0 -2.515323 2.254796 -0.162561 13 1 0 -4.009041 0.505450 -1.127854 14 1 0 -3.444226 -1.878482 -0.928833 15 16 0 2.097483 -0.141634 -0.721358 16 8 0 1.648242 1.198856 -0.746864 17 8 0 3.233708 -0.783482 -0.179884 18 1 0 -0.472158 2.880806 0.992616 19 1 0 1.098397 -0.384549 1.913064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346157 0.000000 3 C 2.487180 1.485638 0.000000 4 C 2.942640 2.485526 1.344890 0.000000 5 H 2.639736 2.187453 3.496035 4.657234 0.000000 6 H 1.080586 2.139861 3.487593 4.023031 2.440804 7 C 2.443204 1.472570 2.523487 3.778645 1.089776 8 C 3.782137 2.526100 1.471768 2.438865 3.921745 9 H 2.706591 2.777231 2.146290 1.080861 4.930421 10 C 4.222019 2.876365 2.467963 3.673215 3.442439 11 C 3.676569 2.467965 2.870241 4.214292 2.130091 12 H 4.659132 3.498020 2.186462 2.633015 5.012316 13 H 5.308140 3.963225 3.469101 4.570669 4.305913 14 H 4.574557 3.469451 3.958281 5.301556 2.492246 15 S 2.828409 3.188212 3.553866 3.568610 4.352333 16 O 3.311128 3.306189 3.036545 2.726888 4.949039 17 O 3.227301 4.042106 4.643525 4.540010 4.960256 18 H 4.023645 3.485988 2.138254 1.081255 5.611561 19 H 1.080634 2.147469 2.781831 2.713601 3.718075 6 7 8 9 10 6 H 0.000000 7 C 2.704383 0.000000 8 C 4.665734 2.832035 0.000000 9 H 3.729905 4.224736 3.452353 0.000000 10 C 4.882179 2.439795 1.347098 4.603066 0.000000 11 C 4.046986 1.347439 2.435567 4.921087 1.457318 12 H 5.615007 3.922666 1.090756 3.713873 2.130760 13 H 5.940540 3.395032 2.134250 5.561710 1.088310 14 H 4.767457 2.133904 3.391818 6.005297 2.183051 15 S 3.237192 4.071849 4.622093 3.278411 5.202705 16 O 4.060125 4.366308 3.985537 2.603205 4.833297 17 O 3.296232 4.928657 5.859080 3.965130 6.420948 18 H 5.103873 4.660829 2.696977 1.799319 4.039378 19 H 1.795575 3.454627 4.228800 2.102028 4.927441 11 12 13 14 15 11 C 0.000000 12 H 3.440361 0.000000 13 H 2.183984 2.494633 0.000000 14 H 1.089465 4.305116 2.457998 0.000000 15 S 4.960269 5.228108 6.154152 5.811216 0.000000 16 O 4.999428 4.334939 5.712339 5.952844 1.413995 17 O 6.004825 6.502522 7.417372 6.808433 1.412859 18 H 4.871714 2.429165 4.759017 5.930934 4.321563 19 H 4.603842 4.932884 6.010425 5.562701 2.827960 16 17 18 19 16 O 0.000000 17 O 2.600929 0.000000 18 H 3.217273 5.341835 0.000000 19 H 3.143997 3.016476 3.738504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720213 0.6275129 0.5572301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0363085137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108833968210E-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 -0.000424848 0.000251012 0.000596528 2 6 -0.000306977 0.000129652 0.000312230 3 6 -0.000501065 0.000093327 0.000368876 4 6 -0.000747564 0.000175741 0.000602686 5 1 0.000015448 0.000009665 -0.000005838 6 1 -0.000028325 0.000024618 0.000058857 7 6 0.000005056 0.000044905 0.000001490 8 6 -0.000483655 -0.000066424 0.000244115 9 1 -0.000063364 0.000022954 0.000056176 10 6 -0.000160516 -0.000128853 -0.000059954 11 6 0.000091385 -0.000085818 -0.000229907 12 1 -0.000059029 -0.000013906 0.000033863 13 1 -0.000008029 -0.000019880 -0.000014689 14 1 0.000035540 -0.000005894 -0.000039609 15 16 0.001532438 0.000100271 -0.001131040 16 8 0.001238821 0.000180157 -0.000717471 17 8 -0.000009346 -0.000747856 -0.000197467 18 1 -0.000081133 0.000006025 0.000068735 19 1 -0.000044838 0.000030305 0.000052416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532438 RMS 0.000395755 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006094921 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.11518 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408471 -1.021060 1.383519 2 6 0 -0.699961 -0.587429 0.755152 3 6 0 -1.045026 0.852667 0.633682 4 6 0 -0.260970 1.832044 1.117788 5 1 0 -1.358012 -2.605809 0.227771 6 1 0 0.673409 -2.065173 1.468502 7 6 0 -1.624020 -1.552931 0.136565 8 6 0 -2.288946 1.191757 -0.076359 9 1 0 0.671216 1.660375 1.637204 10 6 0 -3.091934 0.248783 -0.606055 11 6 0 -2.749728 -1.163357 -0.493084 12 1 0 -2.526746 2.253279 -0.156023 13 1 0 -4.011241 0.501459 -1.130916 14 1 0 -3.438662 -1.881013 -0.937183 15 16 0 2.106539 -0.140848 -0.728353 16 8 0 1.663507 1.201059 -0.755523 17 8 0 3.234061 -0.793009 -0.182037 18 1 0 -0.487927 2.883205 1.005758 19 1 0 1.090206 -0.378430 1.921946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345921 0.000000 3 C 2.487119 1.485833 0.000000 4 C 2.942613 2.485572 1.344724 0.000000 5 H 2.639630 2.187469 3.496252 4.657271 0.000000 6 H 1.080549 2.139800 3.487655 4.022980 2.440978 7 C 2.443113 1.472660 2.523739 3.778725 1.089785 8 C 3.782045 2.526219 1.471896 2.438984 3.921816 9 H 2.706194 2.776827 2.145912 1.080849 4.929969 10 C 4.221817 2.876398 2.468087 3.673242 3.442447 11 C 3.676426 2.468062 2.870534 4.214411 2.130063 12 H 4.659075 3.498142 2.186513 2.633206 5.012381 13 H 5.307946 3.963269 3.469234 4.570739 4.305899 14 H 4.574451 3.469559 3.958550 5.301644 2.492298 15 S 2.849248 3.205724 3.574154 3.592442 4.358133 16 O 3.329930 3.326682 3.063890 2.758813 4.958699 17 O 3.238353 4.049335 4.656633 4.560230 4.953920 18 H 4.023620 3.486124 2.138197 1.081202 5.611736 19 H 1.080574 2.147042 2.781086 2.712664 3.718228 6 7 8 9 10 6 H 0.000000 7 C 2.704557 0.000000 8 C 4.665805 2.832097 0.000000 9 H 3.729366 4.224377 3.452313 0.000000 10 C 4.882211 2.439760 1.347059 4.602836 0.000000 11 C 4.047093 1.347384 2.435682 4.920818 1.457397 12 H 5.615078 3.922722 1.090744 3.714049 2.130720 13 H 5.940582 3.394974 2.134221 5.561563 1.088324 14 H 4.767637 2.133893 3.391870 6.004998 2.183094 15 S 3.253162 4.081560 4.639097 3.301577 5.214489 16 O 4.073678 4.380424 4.010391 2.630732 4.852153 17 O 3.301456 4.927468 5.869759 3.987092 6.425211 18 H 5.103849 4.661063 2.697340 1.799347 4.039675 19 H 1.795671 3.454571 4.228165 2.100799 4.926914 11 12 13 14 15 11 C 0.000000 12 H 3.440455 0.000000 13 H 2.184000 2.494597 0.000000 14 H 1.089442 4.305133 2.457957 0.000000 15 S 4.968320 5.246593 6.164564 5.815586 0.000000 16 O 5.013580 4.361741 5.730020 5.963582 1.413411 17 O 6.003302 6.516705 7.420945 6.802884 1.412474 18 H 4.872057 2.429676 4.759394 5.931242 4.345491 19 H 4.603648 4.932159 6.009903 5.562645 2.848414 16 17 18 19 16 O 0.000000 17 O 2.602275 0.000000 18 H 3.249676 5.364569 0.000000 19 H 3.161060 3.032282 3.737401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620316 0.6241045 0.5551314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6776328412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.110727307487E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.00D-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 -0.000385490 0.000238900 0.000536268 2 6 -0.000282231 0.000123210 0.000283301 3 6 -0.000467720 0.000088110 0.000339404 4 6 -0.000700479 0.000163780 0.000554248 5 1 0.000015262 0.000009698 -0.000005871 6 1 -0.000024725 0.000023510 0.000051974 7 6 0.000010454 0.000043920 -0.000000970 8 6 -0.000452066 -0.000064733 0.000222386 9 1 -0.000060426 0.000021700 0.000053299 10 6 -0.000154088 -0.000123172 -0.000047763 11 6 0.000083489 -0.000080363 -0.000204398 12 1 -0.000055041 -0.000013609 0.000030617 13 1 -0.000008161 -0.000018992 -0.000012421 14 1 0.000032978 -0.000005302 -0.000035099 15 16 0.001418264 0.000084311 -0.001041422 16 8 0.001175298 0.000171994 -0.000648562 17 8 -0.000027679 -0.000696831 -0.000185908 18 1 -0.000075575 0.000005597 0.000062027 19 1 -0.000042063 0.000028273 0.000048890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418264 RMS 0.000367056 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006376229 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.38443 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401742 -1.016845 1.392965 2 6 0 -0.704690 -0.585231 0.760155 3 6 0 -1.053161 0.854299 0.639622 4 6 0 -0.273331 1.834927 1.127601 5 1 0 -1.354826 -2.604510 0.226384 6 1 0 0.668596 -2.060357 1.478915 7 6 0 -1.623831 -1.552273 0.136479 8 6 0 -2.296767 1.190826 -0.072427 9 1 0 0.658854 1.664690 1.647471 10 6 0 -3.094879 0.246493 -0.606962 11 6 0 -2.748296 -1.164860 -0.496609 12 1 0 -2.538214 2.251690 -0.149662 13 1 0 -4.013592 0.497363 -1.133755 14 1 0 -3.433143 -1.883585 -0.945224 15 16 0 2.115554 -0.140104 -0.735319 16 8 0 1.679088 1.203357 -0.763967 17 8 0 3.234216 -0.802616 -0.184192 18 1 0 -0.503746 2.885602 1.018589 19 1 0 1.081948 -0.372277 1.930910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345708 0.000000 3 C 2.487056 1.486003 0.000000 4 C 2.942575 2.485609 1.344578 0.000000 5 H 2.639531 2.187482 3.496445 4.657299 0.000000 6 H 1.080516 2.139749 3.487704 4.022920 2.441142 7 C 2.443028 1.472740 2.523966 3.778796 1.089794 8 C 3.781948 2.526317 1.472012 2.439104 3.921877 9 H 2.705829 2.776459 2.145574 1.080840 4.929550 10 C 4.221621 2.876417 2.468200 3.673277 3.442451 11 C 3.676294 2.468147 2.870802 4.214527 2.130040 12 H 4.659008 3.498242 2.186562 2.633398 5.012435 13 H 5.307760 3.963299 3.469354 4.570816 4.305884 14 H 4.574353 3.469654 3.958795 5.301731 2.492349 15 S 2.869742 3.223098 3.594448 3.616350 4.363681 16 O 3.348621 3.347297 3.091454 2.790851 4.968429 17 O 3.249035 4.056357 4.669651 4.580428 4.947192 18 H 4.023576 3.486237 2.138145 1.081153 5.611886 19 H 1.080524 2.146647 2.780396 2.711796 3.718352 6 7 8 9 10 6 H 0.000000 7 C 2.704719 0.000000 8 C 4.665857 2.832150 0.000000 9 H 3.728871 4.224050 3.452288 0.000000 10 C 4.882231 2.439722 1.347024 4.602636 0.000000 11 C 4.047192 1.347334 2.435788 4.920580 1.457468 12 H 5.615126 3.922768 1.090732 3.714229 2.130684 13 H 5.940611 3.394917 2.134197 5.561440 1.088339 14 H 4.767805 2.133884 3.391920 6.004728 2.183134 15 S 3.268623 4.091119 4.656112 3.325198 5.226331 16 O 4.086985 4.394722 4.035568 2.658709 4.871447 17 O 3.306093 4.925997 5.880313 4.009373 6.429371 18 H 5.103802 4.661271 2.697685 1.799377 4.039961 19 H 1.795765 3.454506 4.227572 2.099662 4.926414 11 12 13 14 15 11 C 0.000000 12 H 3.440541 0.000000 13 H 2.184014 2.494562 0.000000 14 H 1.089420 4.305150 2.457921 0.000000 15 S 4.976358 5.265095 6.175074 5.819950 0.000000 16 O 5.028087 4.388851 5.748198 5.974694 1.412873 17 O 6.001606 6.530768 7.424442 6.797157 1.412115 18 H 4.872379 2.430167 4.759757 5.931532 4.369419 19 H 4.603456 4.931486 6.009407 5.562575 2.868976 16 17 18 19 16 O 0.000000 17 O 2.603553 0.000000 18 H 3.282106 5.387207 0.000000 19 H 3.178295 3.048132 3.736380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522579 0.6207250 0.5530226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3227154581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112485102870E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351153 0.000226500 0.000484357 2 6 -0.000259790 0.000116568 0.000257892 3 6 -0.000436317 0.000082988 0.000312684 4 6 -0.000656660 0.000151994 0.000511125 5 1 0.000014916 0.000009677 -0.000005754 6 1 -0.000021718 0.000022409 0.000046165 7 6 0.000014456 0.000042635 -0.000002274 8 6 -0.000421653 -0.000062866 0.000201987 9 1 -0.000057600 0.000020403 0.000050428 10 6 -0.000147035 -0.000117554 -0.000038045 11 6 0.000076156 -0.000075269 -0.000181510 12 1 -0.000051198 -0.000013226 0.000027561 13 1 -0.000008108 -0.000018106 -0.000010568 14 1 0.000030551 -0.000004776 -0.000031074 15 16 0.001315316 0.000072257 -0.000962299 16 8 0.001114492 0.000163742 -0.000587238 17 8 -0.000044632 -0.000648774 -0.000175271 18 1 -0.000070470 0.000005106 0.000056212 19 1 -0.000039552 0.000026292 0.000045621 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315316 RMS 0.000341054 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006702068 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.65367 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395145 -1.012558 1.402175 2 6 0 -0.709381 -0.582992 0.765066 3 6 0 -1.061338 0.855925 0.645500 4 6 0 -0.285774 1.837826 1.137350 5 1 0 -1.351490 -2.603160 0.224938 6 1 0 0.664033 -2.055453 1.488900 7 6 0 -1.623566 -1.551590 0.136373 8 6 0 -2.304604 1.189852 -0.068582 9 1 0 0.646229 1.669080 1.658015 10 6 0 -3.097895 0.244145 -0.607767 11 6 0 -2.746891 -1.166380 -0.499978 12 1 0 -2.549687 2.250036 -0.143503 13 1 0 -4.016061 0.493176 -1.136411 14 1 0 -3.427680 -1.886189 -0.952959 15 16 0 2.124530 -0.139387 -0.742273 16 8 0 1.694958 1.205745 -0.772199 17 8 0 3.234161 -0.812285 -0.186347 18 1 0 -0.519602 2.887986 1.031139 19 1 0 1.073625 -0.366108 1.939956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345516 0.000000 3 C 2.486991 1.486153 0.000000 4 C 2.942528 2.485638 1.344450 0.000000 5 H 2.639439 2.187492 3.496617 4.657317 0.000000 6 H 1.080487 2.139707 3.487742 4.022852 2.441294 7 C 2.442950 1.472810 2.524170 3.778859 1.089803 8 C 3.781849 2.526397 1.472119 2.439224 3.921929 9 H 2.705490 2.776124 2.145272 1.080832 4.929161 10 C 4.221433 2.876425 2.468303 3.673319 3.442451 11 C 3.676172 2.468223 2.871050 4.214640 2.130020 12 H 4.658935 3.498324 2.186609 2.633591 5.012478 13 H 5.307579 3.963317 3.469465 4.570898 4.305869 14 H 4.574263 3.469737 3.959019 5.301816 2.492399 15 S 2.889958 3.240356 3.614736 3.640319 4.369026 16 O 3.367237 3.368028 3.119201 2.822979 4.978242 17 O 3.259375 4.063162 4.682542 4.600566 4.940100 18 H 4.023515 3.486331 2.138100 1.081108 5.612013 19 H 1.080482 2.146280 2.779756 2.710990 3.718450 6 7 8 9 10 6 H 0.000000 7 C 2.704869 0.000000 8 C 4.665894 2.832194 0.000000 9 H 3.728413 4.223751 3.452277 0.000000 10 C 4.882240 2.439683 1.346994 4.602464 0.000000 11 C 4.047282 1.347290 2.435888 4.920369 1.457533 12 H 5.615156 3.922804 1.090719 3.714412 2.130651 13 H 5.940627 3.394861 2.134175 5.561341 1.088352 14 H 4.767960 2.133876 3.391969 6.004486 2.183171 15 S 3.283670 4.100555 4.673111 3.349225 5.238216 16 O 4.100096 4.409195 4.061014 2.687090 4.891130 17 O 3.310207 4.924249 5.890700 4.031902 6.433395 18 H 5.103737 4.661457 2.698014 1.799408 4.040236 19 H 1.795857 3.454434 4.227017 2.098606 4.925939 11 12 13 14 15 11 C 0.000000 12 H 3.440620 0.000000 13 H 2.184025 2.494529 0.000000 14 H 1.089399 4.305165 2.457890 0.000000 15 S 4.984393 5.283576 6.185657 5.824323 0.000000 16 O 5.042927 4.416199 5.766815 5.986163 1.412377 17 O 5.999728 6.544658 7.427824 6.791251 1.411781 18 H 4.872681 2.430639 4.760107 5.931805 4.393338 19 H 4.603266 4.930862 6.008936 5.562495 2.889664 16 17 18 19 16 O 0.000000 17 O 2.604768 0.000000 18 H 3.314550 5.409716 0.000000 19 H 3.195711 3.064010 3.735432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426814 0.6173760 0.5509073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9716168985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.114119405280E-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 -0.000321255 0.000213895 0.000439745 2 6 -0.000239624 0.000109753 0.000235842 3 6 -0.000406813 0.000077880 0.000288519 4 6 -0.000615416 0.000140446 0.000472108 5 1 0.000014420 0.000009594 -0.000005484 6 1 -0.000019225 0.000021305 0.000041274 7 6 0.000017119 0.000041084 -0.000002442 8 6 -0.000392561 -0.000060924 0.000183066 9 1 -0.000054836 0.000019085 0.000047527 10 6 -0.000139360 -0.000111945 -0.000030581 11 6 0.000069532 -0.000070524 -0.000161193 12 1 -0.000047528 -0.000012788 0.000024735 13 1 -0.000007880 -0.000017220 -0.000009085 14 1 0.000028303 -0.000004296 -0.000027514 15 16 0.001222382 0.000063491 -0.000892463 16 8 0.001056090 0.000155589 -0.000532090 17 8 -0.000060352 -0.000603374 -0.000165660 18 1 -0.000065719 0.000004583 0.000051083 19 1 -0.000037277 0.000024366 0.000042613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222382 RMS 0.000317402 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007082334 at pt 71 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.92292 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388655 -1.008220 1.411194 2 6 0 -0.714040 -0.580725 0.769903 3 6 0 -1.069543 0.857536 0.651320 4 6 0 -0.298279 1.840725 1.147035 5 1 0 -1.348039 -2.601767 0.223471 6 1 0 0.659679 -2.050484 1.498528 7 6 0 -1.623238 -1.550887 0.136265 8 6 0 -2.312436 1.188839 -0.064833 9 1 0 0.633383 1.673517 1.668793 10 6 0 -3.100960 0.241745 -0.608493 11 6 0 -2.745513 -1.167915 -0.503197 12 1 0 -2.561130 2.248322 -0.137561 13 1 0 -4.018615 0.488910 -1.138924 14 1 0 -3.422275 -1.888820 -0.960400 15 16 0 2.133475 -0.138681 -0.749234 16 8 0 1.711091 1.208222 -0.780219 17 8 0 3.233882 -0.822003 -0.188504 18 1 0 -0.535473 2.890346 1.043426 19 1 0 1.065235 -0.359940 1.949094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345341 0.000000 3 C 2.486925 1.486284 0.000000 4 C 2.942472 2.485660 1.344336 0.000000 5 H 2.639353 2.187499 3.496770 4.657327 0.000000 6 H 1.080462 2.139671 3.487772 4.022778 2.441437 7 C 2.442877 1.472872 2.524354 3.778915 1.089811 8 C 3.781748 2.526462 1.472216 2.439345 3.921974 9 H 2.705173 2.775817 2.145001 1.080826 4.928797 10 C 4.221251 2.876424 2.468397 3.673368 3.442449 11 C 3.676059 2.468290 2.871279 4.214752 2.130003 12 H 4.658856 3.498390 2.186652 2.633783 5.012514 13 H 5.307404 3.963326 3.469566 4.570986 4.305855 14 H 4.574178 3.469812 3.959225 5.301899 2.492448 15 S 2.909973 3.257533 3.635013 3.664329 4.374229 16 O 3.385815 3.388875 3.147095 2.855160 4.988154 17 O 3.269408 4.069748 4.695277 4.620600 4.932675 18 H 4.023441 3.486407 2.138058 1.081065 5.612120 19 H 1.080446 2.145940 2.779162 2.710239 3.718529 6 7 8 9 10 6 H 0.000000 7 C 2.705008 0.000000 8 C 4.665917 2.832231 0.000000 9 H 3.727985 4.223478 3.452278 0.000000 10 C 4.882239 2.439642 1.346968 4.602316 0.000000 11 C 4.047366 1.347249 2.435982 4.920185 1.457591 12 H 5.615170 3.922832 1.090707 3.714596 2.130621 13 H 5.940633 3.394807 2.134155 5.561264 1.088366 14 H 4.768104 2.133871 3.392015 6.004270 2.183206 15 S 3.298408 4.109906 4.690078 3.373603 5.250127 16 O 4.113067 4.423842 4.086676 2.715809 4.911151 17 O 3.313874 4.922232 5.900883 4.054599 6.437249 18 H 5.103657 4.661623 2.698326 1.799439 4.040500 19 H 1.795947 3.454359 4.226498 2.097621 4.925490 11 12 13 14 15 11 C 0.000000 12 H 3.440692 0.000000 13 H 2.184035 2.494498 0.000000 14 H 1.089378 4.305180 2.457864 0.000000 15 S 4.992433 5.302003 6.196284 5.828716 0.000000 16 O 5.058072 4.443725 5.785811 5.997965 1.411919 17 O 5.997655 6.558327 7.431051 6.785157 1.411469 18 H 4.872966 2.431092 4.760444 5.932063 4.417230 19 H 4.603082 4.930282 6.008489 5.562407 2.910510 16 17 18 19 16 O 0.000000 17 O 2.605923 0.000000 18 H 3.346980 5.432055 0.000000 19 H 3.213318 3.079912 3.734550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332821 0.6140586 0.5487886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6243648203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115640611198E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295325 0.000201149 0.000401542 2 6 -0.000221587 0.000102781 0.000216861 3 6 -0.000379111 0.000072758 0.000266629 4 6 -0.000576222 0.000129203 0.000436236 5 1 0.000013794 0.000009442 -0.000005072 6 1 -0.000017178 0.000020191 0.000037177 7 6 0.000018561 0.000039286 -0.000001583 8 6 -0.000364869 -0.000058969 0.000165633 9 1 -0.000052098 0.000017764 0.000044588 10 6 -0.000131147 -0.000106351 -0.000025048 11 6 0.000063660 -0.000066095 -0.000143300 12 1 -0.000044043 -0.000012322 0.000022150 13 1 -0.000007497 -0.000016331 -0.000007925 14 1 0.000026248 -0.000003845 -0.000024383 15 16 0.001138325 0.000057533 -0.000830788 16 8 0.000999878 0.000147638 -0.000481934 17 8 -0.000074935 -0.000560387 -0.000157132 18 1 -0.000061237 0.000004057 0.000046473 19 1 -0.000035219 0.000022497 0.000039877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138325 RMS 0.000295794 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007536310 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.19218 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382243 -1.003854 1.420073 2 6 0 -0.718677 -0.578444 0.774691 3 6 0 -1.077764 0.859126 0.657084 4 6 0 -0.310820 1.843609 1.156644 5 1 0 -1.344507 -2.600342 0.222023 6 1 0 0.655485 -2.045476 1.507878 7 6 0 -1.622867 -1.550173 0.136180 8 6 0 -2.320243 1.187786 -0.061187 9 1 0 0.620359 1.677976 1.679753 10 6 0 -3.104052 0.239300 -0.609161 11 6 0 -2.744159 -1.169464 -0.506274 12 1 0 -2.572514 2.246551 -0.131842 13 1 0 -4.021217 0.484578 -1.141339 14 1 0 -3.416926 -1.891472 -0.967568 15 16 0 2.142395 -0.137967 -0.756224 16 8 0 1.727462 1.210786 -0.788018 17 8 0 3.233368 -0.831755 -0.190666 18 1 0 -0.551328 2.892670 1.055448 19 1 0 1.056770 -0.353793 1.958341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345182 0.000000 3 C 2.486858 1.486399 0.000000 4 C 2.942409 2.485674 1.344235 0.000000 5 H 2.639273 2.187505 3.496905 4.657330 0.000000 6 H 1.080439 2.139642 3.487795 4.022697 2.441571 7 C 2.442808 1.472927 2.524520 3.778964 1.089820 8 C 3.781645 2.526514 1.472306 2.439466 3.922012 9 H 2.704874 2.775534 2.144758 1.080820 4.928456 10 C 4.221074 2.876415 2.468483 3.673421 3.442445 11 C 3.675953 2.468351 2.871490 4.214860 2.129989 12 H 4.658772 3.498444 2.186694 2.633974 5.012543 13 H 5.307233 3.963327 3.469659 4.571077 4.305841 14 H 4.574098 3.469878 3.959414 5.301980 2.492497 15 S 2.929875 3.274668 3.655278 3.688356 4.379354 16 O 3.404396 3.409838 3.175103 2.887346 4.998187 17 O 3.279178 4.076117 4.707825 4.640482 4.924952 18 H 4.023356 3.486468 2.138020 1.081024 5.612210 19 H 1.080416 2.145625 2.778610 2.709538 3.718590 6 7 8 9 10 6 H 0.000000 7 C 2.705138 0.000000 8 C 4.665930 2.832262 0.000000 9 H 3.727582 4.223225 3.452289 0.000000 10 C 4.882230 2.439601 1.346945 4.602190 0.000000 11 C 4.047442 1.347213 2.436070 4.920022 1.457643 12 H 5.615171 3.922853 1.090695 3.714780 2.130592 13 H 5.940629 3.394753 2.134138 5.561205 1.088379 14 H 4.768236 2.133867 3.392060 6.004077 2.183239 15 S 3.312952 4.119213 4.706999 3.398269 5.262049 16 O 4.125956 4.438665 4.112508 2.744784 4.931460 17 O 3.317174 4.919956 5.910829 4.077381 6.440899 18 H 5.103564 4.661770 2.698622 1.799468 4.040755 19 H 1.796034 3.454281 4.226012 2.096700 4.925065 11 12 13 14 15 11 C 0.000000 12 H 3.440758 0.000000 13 H 2.184042 2.494469 0.000000 14 H 1.089358 4.305194 2.457840 0.000000 15 S 5.000488 5.320352 6.206931 5.833138 0.000000 16 O 5.073496 4.471371 5.805129 6.010072 1.411495 17 O 5.995372 6.571734 7.434078 6.778863 1.411176 18 H 4.873235 2.431527 4.760768 5.932306 4.441065 19 H 4.602902 4.929742 6.008065 5.562315 2.931557 16 17 18 19 16 O 0.000000 17 O 2.607021 0.000000 18 H 3.379346 5.454178 0.000000 19 H 3.231134 3.095845 3.733726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240389 0.6107733 0.5466696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2809528594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117057730421E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272952 0.000188327 0.000368980 2 6 -0.000205513 0.000095669 0.000200645 3 6 -0.000353093 0.000067586 0.000246675 4 6 -0.000538683 0.000118348 0.000402770 5 1 0.000013064 0.000009223 -0.000004548 6 1 -0.000015529 0.000019068 0.000033769 7 6 0.000018957 0.000037271 0.000000111 8 6 -0.000338607 -0.000057059 0.000149664 9 1 -0.000049357 0.000016455 0.000041607 10 6 -0.000122529 -0.000100765 -0.000021121 11 6 0.000058500 -0.000061977 -0.000127592 12 1 -0.000040748 -0.000011841 0.000019803 13 1 -0.000006989 -0.000015444 -0.000007029 14 1 0.000024391 -0.000003412 -0.000021639 15 16 0.001062242 0.000053881 -0.000776203 16 8 0.000945695 0.000140032 -0.000435814 17 8 -0.000088511 -0.000519597 -0.000149745 18 1 -0.000056973 0.000003552 0.000042263 19 1 -0.000033365 0.000020681 0.000037405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062242 RMS 0.000275980 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008068871 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.46143 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375875 -0.999482 1.428866 2 6 0 -0.723303 -0.576163 0.779456 3 6 0 -1.085989 0.860684 0.662797 4 6 0 -0.323366 1.846464 1.166158 5 1 0 -1.340932 -2.598895 0.220635 6 1 0 0.651397 -2.040452 1.517032 7 6 0 -1.622470 -1.549456 0.136137 8 6 0 -2.328008 1.186694 -0.057644 9 1 0 0.607209 1.682433 1.690833 10 6 0 -3.107150 0.236814 -0.609795 11 6 0 -2.742825 -1.171026 -0.509221 12 1 0 -2.583815 2.244726 -0.126347 13 1 0 -4.023834 0.480192 -1.143698 14 1 0 -3.411628 -1.894138 -0.974486 15 16 0 2.151301 -0.137227 -0.763267 16 8 0 1.744045 1.213441 -0.795582 17 8 0 3.232604 -0.841531 -0.192840 18 1 0 -0.567129 2.894947 1.067192 19 1 0 1.048214 -0.347688 1.967724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345036 0.000000 3 C 2.486791 1.486500 0.000000 4 C 2.942340 2.485681 1.344146 0.000000 5 H 2.639198 2.187508 3.497026 4.657325 0.000000 6 H 1.080418 2.139617 3.487810 4.022610 2.441696 7 C 2.442744 1.472976 2.524670 3.779006 1.089828 8 C 3.781542 2.526556 1.472388 2.439585 3.922046 9 H 2.704591 2.775270 2.144540 1.080815 4.928134 10 C 4.220904 2.876400 2.468561 3.673477 3.442439 11 C 3.675853 2.468405 2.871685 4.214964 2.129977 12 H 4.658685 3.498486 2.186733 2.634162 5.012566 13 H 5.307067 3.963321 3.469744 4.571170 4.305827 14 H 4.574023 3.469937 3.959588 5.302059 2.492544 15 S 2.949757 3.291809 3.675532 3.712370 4.384469 16 O 3.423023 3.430924 3.203186 2.919475 5.008362 17 O 3.288735 4.082276 4.720158 4.660162 4.916963 18 H 4.023263 3.486515 2.137984 1.080986 5.612284 19 H 1.080391 2.145333 2.778097 2.708883 3.718638 6 7 8 9 10 6 H 0.000000 7 C 2.705258 0.000000 8 C 4.665933 2.832288 0.000000 9 H 3.727202 4.222991 3.452308 0.000000 10 C 4.882214 2.439559 1.346924 4.602083 0.000000 11 C 4.047511 1.347179 2.436153 4.919877 1.457691 12 H 5.615162 3.922869 1.090683 3.714964 2.130566 13 H 5.940616 3.394702 2.134123 5.561160 1.088391 14 H 4.768358 2.133864 3.392103 6.003902 2.183269 15 S 3.327423 4.128519 4.723863 3.423155 5.273971 16 O 4.138827 4.453664 4.138464 2.773917 4.952011 17 O 3.320196 4.917431 5.920504 4.100160 6.444311 18 H 5.103462 4.661901 2.698903 1.799496 4.040998 19 H 1.796117 3.454202 4.225556 2.095840 4.924662 11 12 13 14 15 11 C 0.000000 12 H 3.440820 0.000000 13 H 2.184049 2.494441 0.000000 14 H 1.089339 4.305208 2.457819 0.000000 15 S 5.008568 5.338604 6.217574 5.837596 0.000000 16 O 5.089174 4.499089 5.824712 6.022460 1.411101 17 O 5.992864 6.584841 7.436865 6.772353 1.410902 18 H 4.873487 2.431943 4.761080 5.932534 4.464809 19 H 4.602729 4.929238 6.007662 5.562221 2.952865 16 17 18 19 16 O 0.000000 17 O 2.608067 0.000000 18 H 3.411586 5.476030 0.000000 19 H 3.249180 3.111829 3.732958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149307 0.6075205 0.5445528 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9413468256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.118378663610E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253795 0.000175493 0.000341375 2 6 -0.000191204 0.000088430 0.000186842 3 6 -0.000328635 0.000062376 0.000228350 4 6 -0.000502538 0.000107957 0.000371178 5 1 0.000012256 0.000008938 -0.000003941 6 1 -0.000014226 0.000017929 0.000030961 7 6 0.000018489 0.000035069 0.000002420 8 6 -0.000313761 -0.000055221 0.000135053 9 1 -0.000046600 0.000015175 0.000038606 10 6 -0.000113690 -0.000095228 -0.000018437 11 6 0.000053980 -0.000058156 -0.000113815 12 1 -0.000037643 -0.000011361 0.000017682 13 1 -0.000006392 -0.000014560 -0.000006341 14 1 0.000022720 -0.000002993 -0.000019235 15 16 0.000993296 0.000052129 -0.000727757 16 8 0.000893495 0.000132867 -0.000393001 17 8 -0.000101152 -0.000480853 -0.000143514 18 1 -0.000052886 0.000003087 0.000038365 19 1 -0.000031715 0.000018923 0.000035210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993296 RMS 0.000257755 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008692523 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.73068 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369515 -0.995131 1.437632 2 6 0 -0.727932 -0.573899 0.784228 3 6 0 -1.094208 0.862201 0.668458 4 6 0 -0.335885 1.849278 1.175551 5 1 0 -1.337348 -2.597439 0.219344 6 1 0 0.647357 -2.035441 1.526079 7 6 0 -1.622064 -1.548744 0.136159 8 6 0 -2.335716 1.185562 -0.054208 9 1 0 0.593986 1.686864 1.701965 10 6 0 -3.110234 0.234293 -0.610415 11 6 0 -2.741508 -1.172602 -0.512048 12 1 0 -2.595012 2.242850 -0.121073 13 1 0 -4.026434 0.475765 -1.146036 14 1 0 -3.406374 -1.896815 -0.981182 15 16 0 2.160204 -0.136440 -0.770386 16 8 0 1.760819 1.216190 -0.802891 17 8 0 3.231577 -0.851318 -0.195036 18 1 0 -0.582832 2.897168 1.078631 19 1 0 1.039544 -0.341649 1.977280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344902 0.000000 3 C 2.486724 1.486588 0.000000 4 C 2.942267 2.485683 1.344067 0.000000 5 H 2.639128 2.187509 3.497132 4.657312 0.000000 6 H 1.080400 2.139595 3.487820 4.022521 2.441813 7 C 2.442684 1.473020 2.524804 3.779040 1.089836 8 C 3.781439 2.526588 1.472464 2.439703 3.922075 9 H 2.704322 2.775024 2.144342 1.080810 4.927826 10 C 4.220738 2.876381 2.468633 3.673535 3.442431 11 C 3.675759 2.468453 2.871866 4.215064 2.129967 12 H 4.658594 3.498519 2.186771 2.634348 5.012585 13 H 5.306904 3.963310 3.469823 4.571264 4.305813 14 H 4.573952 3.469990 3.959747 5.302133 2.492591 15 S 2.969723 3.309007 3.695775 3.736336 4.389641 16 O 3.441745 3.452137 3.231309 2.951475 5.018702 17 O 3.298134 4.088231 4.732249 4.679585 4.908740 18 H 4.023163 3.486551 2.137952 1.080949 5.612342 19 H 1.080369 2.145061 2.777619 2.708272 3.718675 6 7 8 9 10 6 H 0.000000 7 C 2.705369 0.000000 8 C 4.665929 2.832309 0.000000 9 H 3.726841 4.222770 3.452333 0.000000 10 C 4.882191 2.439518 1.346907 4.601990 0.000000 11 C 4.047573 1.347149 2.436231 4.919747 1.457734 12 H 5.615144 3.922880 1.090671 3.715145 2.130542 13 H 5.940595 3.394651 2.134110 5.561128 1.088403 14 H 4.768470 2.133862 3.392144 6.003742 2.183297 15 S 3.341954 4.137871 4.740664 3.448187 5.285882 16 O 4.151747 4.468845 4.164501 2.803094 4.972759 17 O 3.323038 4.914664 5.929879 4.122847 6.447454 18 H 5.103353 4.662017 2.699171 1.799523 4.041230 19 H 1.796197 3.454123 4.225127 2.095039 4.924280 11 12 13 14 15 11 C 0.000000 12 H 3.440877 0.000000 13 H 2.184053 2.494415 0.000000 14 H 1.089321 4.305220 2.457801 0.000000 15 S 5.016687 5.356745 6.228193 5.842101 0.000000 16 O 5.105082 4.526829 5.844508 6.035103 1.410735 17 O 5.990114 6.597612 7.439373 6.765611 1.410644 18 H 4.873722 2.432343 4.761379 5.932748 4.488418 19 H 4.602563 4.928765 6.007279 5.562125 2.974502 16 17 18 19 16 O 0.000000 17 O 2.609061 0.000000 18 H 3.443620 5.497554 0.000000 19 H 3.267484 3.127896 3.732240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059369 0.6043002 0.5424406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6054897566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.119610468056E-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 -0.000237569 0.000162714 0.000318141 2 6 -0.000178457 0.000081105 0.000175109 3 6 -0.000305638 0.000057123 0.000211400 4 6 -0.000467616 0.000098097 0.000341080 5 1 0.000011401 0.000008597 -0.000003282 6 1 -0.000013233 0.000016774 0.000028676 7 6 0.000017339 0.000032704 0.000005162 8 6 -0.000290323 -0.000053475 0.000121713 9 1 -0.000043820 0.000013941 0.000035599 10 6 -0.000104809 -0.000089779 -0.000016696 11 6 0.000050009 -0.000054626 -0.000101734 12 1 -0.000034720 -0.000010886 0.000015771 13 1 -0.000005738 -0.000013688 -0.000005812 14 1 0.000021218 -0.000002586 -0.000017121 15 16 0.000930835 0.000051947 -0.000684580 16 8 0.000843288 0.000126203 -0.000352983 17 8 -0.000112952 -0.000444057 -0.000138442 18 1 -0.000048960 0.000002671 0.000034725 19 1 -0.000030255 0.000017222 0.000033274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930835 RMS 0.000240966 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009415295 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.99993 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363122 -0.990823 1.446433 2 6 0 -0.732580 -0.571666 0.789033 3 6 0 -1.102406 0.863669 0.674067 4 6 0 -0.348340 1.852037 1.184789 5 1 0 -1.333787 -2.595987 0.218184 6 1 0 0.643301 -2.030470 1.535109 7 6 0 -1.621666 -1.548048 0.136264 8 6 0 -2.343353 1.184390 -0.050879 9 1 0 0.580749 1.691252 1.713072 10 6 0 -3.113288 0.231741 -0.611036 11 6 0 -2.740203 -1.174191 -0.514765 12 1 0 -2.606086 2.240924 -0.116018 13 1 0 -4.028990 0.471306 -1.148383 14 1 0 -3.401159 -1.899496 -0.987681 15 16 0 2.169115 -0.135587 -0.777605 16 8 0 1.777762 1.219038 -0.809920 17 8 0 3.230274 -0.861107 -0.197267 18 1 0 -0.598389 2.899326 1.089727 19 1 0 1.030732 -0.335700 1.987054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344779 0.000000 3 C 2.486657 1.486665 0.000000 4 C 2.942192 2.485679 1.343997 0.000000 5 H 2.639062 2.187509 3.497225 4.657291 0.000000 6 H 1.080384 2.139577 3.487825 4.022429 2.441922 7 C 2.442627 1.473060 2.524924 3.779067 1.089845 8 C 3.781336 2.526613 1.472534 2.439817 3.922100 9 H 2.704068 2.774793 2.144163 1.080805 4.927531 10 C 4.220577 2.876357 2.468697 3.673593 3.442423 11 C 3.675670 2.468497 2.872033 4.215158 2.129959 12 H 4.658502 3.498543 2.186805 2.634530 5.012599 13 H 5.306745 3.963293 3.469894 4.571357 4.305800 14 H 4.573883 3.470038 3.959892 5.302201 2.492636 15 S 2.989881 3.326311 3.716007 3.760215 4.394939 16 O 3.460611 3.473483 3.259428 2.983263 5.029230 17 O 3.307437 4.093992 4.744069 4.698692 4.900313 18 H 4.023059 3.486576 2.137922 1.080914 5.612385 19 H 1.080352 2.144808 2.777175 2.707704 3.718702 6 7 8 9 10 6 H 0.000000 7 C 2.705472 0.000000 8 C 4.665917 2.832326 0.000000 9 H 3.726499 4.222561 3.452362 0.000000 10 C 4.882161 2.439476 1.346891 4.601908 0.000000 11 C 4.047629 1.347121 2.436305 4.919628 1.457774 12 H 5.615117 3.922887 1.090659 3.715323 2.130520 13 H 5.940566 3.394602 2.134098 5.561105 1.088414 14 H 4.768573 2.133861 3.392183 6.003593 2.183324 15 S 3.356685 4.147316 4.757398 3.473286 5.297778 16 O 4.164789 4.484211 4.190576 2.832192 4.993664 17 O 3.325803 4.911666 5.938923 4.145349 6.450294 18 H 5.103239 4.662116 2.699424 1.799547 4.041451 19 H 1.796274 3.454045 4.224724 2.094298 4.923917 11 12 13 14 15 11 C 0.000000 12 H 3.440929 0.000000 13 H 2.184057 2.494390 0.000000 14 H 1.089302 4.305231 2.457784 0.000000 15 S 5.024857 5.374760 6.238774 5.846662 0.000000 16 O 5.121198 4.554544 5.864472 6.047982 1.410394 17 O 5.987105 6.610015 7.441563 6.758618 1.410401 18 H 4.873941 2.432727 4.761664 5.932945 4.511840 19 H 4.602403 4.928321 6.006914 5.562028 2.996548 16 17 18 19 16 O 0.000000 17 O 2.610007 0.000000 18 H 3.475359 5.518684 0.000000 19 H 3.286081 3.144090 3.731572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970381 0.6011125 0.5403349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2733146760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120759596780E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224001 0.000150073 0.000298734 2 6 -0.000167092 0.000073725 0.000165158 3 6 -0.000284010 0.000051851 0.000195584 4 6 -0.000433841 0.000088828 0.000312267 5 1 0.000010523 0.000008208 -0.000002606 6 1 -0.000012515 0.000015604 0.000026850 7 6 0.000015673 0.000030213 0.000008147 8 6 -0.000268268 -0.000051831 0.000109540 9 1 -0.000041029 0.000012762 0.000032624 10 6 -0.000096070 -0.000084473 -0.000015610 11 6 0.000046494 -0.000051383 -0.000091109 12 1 -0.000031980 -0.000010422 0.000014052 13 1 -0.000005058 -0.000012835 -0.000005396 14 1 0.000019869 -0.000002193 -0.000015263 15 16 0.000874301 0.000053017 -0.000645909 16 8 0.000795166 0.000120086 -0.000315429 17 8 -0.000123995 -0.000409127 -0.000134516 18 1 -0.000045176 0.000002319 0.000031291 19 1 -0.000028990 0.000015580 0.000031591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874301 RMS 0.000225496 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010250035 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.26918 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356652 -0.986587 1.455336 2 6 0 -0.737260 -0.569481 0.793897 3 6 0 -1.110571 0.865076 0.679619 4 6 0 -0.360688 1.854731 1.193832 5 1 0 -1.330280 -2.594553 0.217181 6 1 0 0.639164 -2.025569 1.544218 7 6 0 -1.621293 -1.547378 0.136469 8 6 0 -2.350904 1.183174 -0.047659 9 1 0 0.567558 1.695576 1.724077 10 6 0 -3.116296 0.229161 -0.611674 11 6 0 -2.738910 -1.175794 -0.517383 12 1 0 -2.617016 2.238949 -0.111176 13 1 0 -4.031481 0.466827 -1.150763 14 1 0 -3.395977 -1.902179 -0.994006 15 16 0 2.178046 -0.134645 -0.784946 16 8 0 1.794852 1.221995 -0.816639 17 8 0 3.228681 -0.870889 -0.199548 18 1 0 -0.613742 2.901413 1.100432 19 1 0 1.021742 -0.329869 1.997097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344664 0.000000 3 C 2.486591 1.486733 0.000000 4 C 2.942117 2.485671 1.343934 0.000000 5 H 2.639000 2.187508 3.497307 4.657262 0.000000 6 H 1.080368 2.139560 3.487826 4.022338 2.442024 7 C 2.442573 1.473095 2.525031 3.779086 1.089853 8 C 3.781232 2.526631 1.472598 2.439928 3.922122 9 H 2.703831 2.774575 2.144001 1.080800 4.927243 10 C 4.220419 2.876329 2.468756 3.673650 3.442414 11 C 3.675585 2.468537 2.872186 4.215244 2.129953 12 H 4.658406 3.498560 2.186838 2.634709 5.012609 13 H 5.306588 3.963273 3.469959 4.571447 4.305787 14 H 4.573817 3.470080 3.960025 5.302263 2.492681 15 S 3.010340 3.343775 3.736227 3.783959 4.400427 16 O 3.479674 3.494969 3.287501 3.014748 5.039968 17 O 3.316712 4.099569 4.755588 4.717423 4.891708 18 H 4.022955 3.486592 2.137894 1.080880 5.612415 19 H 1.080337 2.144572 2.776761 2.707180 3.718723 6 7 8 9 10 6 H 0.000000 7 C 2.705566 0.000000 8 C 4.665899 2.832340 0.000000 9 H 3.726177 4.222359 3.452394 0.000000 10 C 4.882126 2.439435 1.346877 4.601834 0.000000 11 C 4.047678 1.347095 2.436375 4.919516 1.457810 12 H 5.615082 3.922890 1.090647 3.715497 2.130499 13 H 5.940529 3.394553 2.134088 5.561087 1.088424 14 H 4.768665 2.133860 3.392219 6.003450 2.183348 15 S 3.371759 4.156897 4.774058 3.498367 5.309654 16 O 4.178030 4.499766 4.216650 2.861078 5.014689 17 O 3.328603 4.908441 5.947606 4.167571 6.452804 18 H 5.103123 4.662202 2.699664 1.799568 4.041659 19 H 1.796347 3.453968 4.224342 2.093622 4.923571 11 12 13 14 15 11 C 0.000000 12 H 3.440978 0.000000 13 H 2.184059 2.494367 0.000000 14 H 1.089284 4.305242 2.457768 0.000000 15 S 5.033094 5.392637 6.249305 5.851291 0.000000 16 O 5.137504 4.582189 5.884563 6.061075 1.410076 17 O 5.983822 6.622015 7.443402 6.751356 1.410171 18 H 4.874144 2.433097 4.761935 5.933126 4.535016 19 H 4.602250 4.927901 6.006564 5.561932 3.019092 16 17 18 19 16 O 0.000000 17 O 2.610906 0.000000 18 H 3.506698 5.539352 0.000000 19 H 3.305011 3.160464 3.730952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882164 0.5979577 0.5382376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9447557349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.121832096643E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-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 -0.000212858 0.000137659 0.000282666 2 6 -0.000156930 0.000066328 0.000156732 3 6 -0.000263700 0.000046591 0.000180763 4 6 -0.000401197 0.000080187 0.000284607 5 1 0.000009642 0.000007780 -0.000001934 6 1 -0.000012037 0.000014421 0.000025417 7 6 0.000013642 0.000027629 0.000011226 8 6 -0.000247580 -0.000050285 0.000098453 9 1 -0.000038239 0.000011650 0.000029709 10 6 -0.000087619 -0.000079370 -0.000014972 11 6 0.000043350 -0.000048422 -0.000081743 12 1 -0.000029416 -0.000009968 0.000012505 13 1 -0.000004382 -0.000012008 -0.000005058 14 1 0.000018656 -0.000001816 -0.000013623 15 16 0.000823213 0.000055078 -0.000611069 16 8 0.000749263 0.000114532 -0.000280164 17 8 -0.000134356 -0.000376017 -0.000131703 18 1 -0.000041538 0.000002033 0.000028044 19 1 -0.000027913 0.000013998 0.000030144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823213 RMS 0.000211263 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011205893 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.53843 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350060 -0.982450 1.464405 2 6 0 -0.741987 -0.567361 0.798847 3 6 0 -1.118685 0.866414 0.685107 4 6 0 -0.372884 1.857349 1.202634 5 1 0 -1.326854 -2.593150 0.216359 6 1 0 0.634874 -2.020770 1.553500 7 6 0 -1.620959 -1.546744 0.136788 8 6 0 -2.358356 1.181915 -0.044548 9 1 0 0.554478 1.699820 1.734898 10 6 0 -3.119245 0.226556 -0.612337 11 6 0 -2.737626 -1.177413 -0.519909 12 1 0 -2.627784 2.236926 -0.106546 13 1 0 -4.033888 0.462336 -1.153191 14 1 0 -3.390824 -1.904859 -1.000177 15 16 0 2.187008 -0.133591 -0.792429 16 8 0 1.812070 1.225070 -0.823019 17 8 0 3.226783 -0.880655 -0.201894 18 1 0 -0.628831 2.903422 1.110688 19 1 0 1.012535 -0.324185 2.007467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344558 0.000000 3 C 2.486527 1.486791 0.000000 4 C 2.942045 2.485659 1.343877 0.000000 5 H 2.638942 2.187506 3.497376 4.657224 0.000000 6 H 1.080355 2.139544 3.487823 4.022250 2.442119 7 C 2.442522 1.473127 2.525126 3.779096 1.089860 8 C 3.781128 2.526643 1.472657 2.440036 3.922140 9 H 2.703613 2.774369 2.143852 1.080796 4.926962 10 C 4.220264 2.876299 2.468809 3.673704 3.442404 11 C 3.675503 2.468574 2.872327 4.215323 2.129948 12 H 4.658307 3.498569 2.186869 2.634883 5.012616 13 H 5.306432 3.963248 3.470018 4.571534 4.305775 14 H 4.573753 3.470119 3.960145 5.302315 2.492725 15 S 3.031211 3.361447 3.756425 3.807515 4.406167 16 O 3.498990 3.516599 3.315479 3.045829 5.050936 17 O 3.326026 4.104969 4.766772 4.735712 4.882948 18 H 4.022853 3.486601 2.137868 1.080848 5.612430 19 H 1.080325 2.144352 2.776376 2.706702 3.718738 6 7 8 9 10 6 H 0.000000 7 C 2.705653 0.000000 8 C 4.665873 2.832351 0.000000 9 H 3.725877 4.222162 3.452427 0.000000 10 C 4.882083 2.439394 1.346865 4.601766 0.000000 11 C 4.047720 1.347071 2.436441 4.919408 1.457843 12 H 5.615039 3.922890 1.090634 3.715668 2.130480 13 H 5.940483 3.394506 2.134078 5.561072 1.088433 14 H 4.768748 2.133860 3.392254 6.003311 2.183370 15 S 3.387322 4.166660 4.790639 3.523341 5.321509 16 O 4.191553 4.515514 4.242680 2.889614 5.035800 17 O 3.331555 4.904996 5.955899 4.189419 6.454955 18 H 5.103009 4.662272 2.699892 1.799587 4.041855 19 H 1.796417 3.453894 4.223980 2.093014 4.923240 11 12 13 14 15 11 C 0.000000 12 H 3.441024 0.000000 13 H 2.184060 2.494346 0.000000 14 H 1.089267 4.305251 2.457754 0.000000 15 S 5.041414 5.410361 6.259778 5.856002 0.000000 16 O 5.153983 4.609717 5.904744 6.074368 1.409778 17 O 5.980249 6.633578 7.444859 6.743810 1.409953 18 H 4.874329 2.433453 4.762191 5.933290 4.557878 19 H 4.602102 4.927501 6.006227 5.561837 3.042225 16 17 18 19 16 O 0.000000 17 O 2.611760 0.000000 18 H 3.537526 5.559485 0.000000 19 H 3.324320 3.177079 3.730381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794559 0.5948359 0.5361503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6197628683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122833757188E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203912 0.000125560 0.000269471 2 6 -0.000147808 0.000058971 0.000149628 3 6 -0.000244652 0.000041377 0.000166810 4 6 -0.000369736 0.000072204 0.000258084 5 1 0.000008779 0.000007327 -0.000001291 6 1 -0.000011770 0.000013237 0.000024327 7 6 0.000011358 0.000024978 0.000014269 8 6 -0.000228242 -0.000048836 0.000088361 9 1 -0.000035475 0.000010612 0.000026891 10 6 -0.000079584 -0.000074510 -0.000014602 11 6 0.000040517 -0.000045751 -0.000073454 12 1 -0.000027025 -0.000009526 0.000011123 13 1 -0.000003731 -0.000011215 -0.000004767 14 1 0.000017562 -0.000001457 -0.000012173 15 16 0.000777129 0.000057899 -0.000579466 16 8 0.000705746 0.000109527 -0.000247128 17 8 -0.000144096 -0.000344693 -0.000129954 18 1 -0.000038043 0.000001818 0.000024968 19 1 -0.000027016 0.000012479 0.000028902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777129 RMS 0.000198204 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012295327 at pt 143 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.80767 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343301 -0.978441 1.473705 2 6 0 -0.746776 -0.565324 0.803903 3 6 0 -1.126731 0.867672 0.690520 4 6 0 -0.384880 1.859879 1.211146 5 1 0 -1.323534 -2.591793 0.215735 6 1 0 0.630361 -2.016107 1.563050 7 6 0 -1.620679 -1.546157 0.137232 8 6 0 -2.365693 1.180609 -0.041548 9 1 0 0.541574 1.703967 1.745452 10 6 0 -3.122125 0.223930 -0.613032 11 6 0 -2.736353 -1.179050 -0.522348 12 1 0 -2.638368 2.234855 -0.102125 13 1 0 -4.036198 0.457843 -1.155675 14 1 0 -3.385699 -1.907532 -1.006214 15 16 0 2.196012 -0.132406 -0.800069 16 8 0 1.829394 1.228272 -0.829029 17 8 0 3.224566 -0.890395 -0.204324 18 1 0 -0.643587 2.905348 1.120434 19 1 0 1.003069 -0.318679 2.018223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344459 0.000000 3 C 2.486465 1.486842 0.000000 4 C 2.941980 2.485644 1.343827 0.000000 5 H 2.638888 2.187503 3.497435 4.657178 0.000000 6 H 1.080342 2.139529 3.487817 4.022167 2.442207 7 C 2.442474 1.473157 2.525210 3.779097 1.089868 8 C 3.781023 2.526650 1.472712 2.440138 3.922156 9 H 2.703419 2.774174 2.143715 1.080791 4.926684 10 C 4.220111 2.876266 2.468855 3.673754 3.442394 11 C 3.675424 2.468606 2.872456 4.215391 2.129945 12 H 4.658204 3.498572 2.186898 2.635052 5.012620 13 H 5.306275 3.963219 3.470071 4.571616 4.305763 14 H 4.573691 3.470153 3.960253 5.302358 2.492769 15 S 3.052599 3.379371 3.776590 3.830821 4.412216 16 O 3.518614 3.538376 3.343313 3.076403 5.062152 17 O 3.335450 4.110201 4.777587 4.753490 4.874056 18 H 4.022756 3.486603 2.137844 1.080816 5.612430 19 H 1.080315 2.144147 2.776018 2.706269 3.718749 6 7 8 9 10 6 H 0.000000 7 C 2.705733 0.000000 8 C 4.665841 2.832360 0.000000 9 H 3.725602 4.221969 3.452460 0.000000 10 C 4.882033 2.439353 1.346854 4.601701 0.000000 11 C 4.047754 1.347050 2.436503 4.919300 1.457873 12 H 5.614987 3.922886 1.090622 3.715834 2.130462 13 H 5.940427 3.394460 2.134070 5.561058 1.088442 14 H 4.768820 2.133860 3.392286 6.003172 2.183390 15 S 3.403516 4.176644 4.807132 3.548113 5.333342 16 O 4.205439 4.531459 4.268625 2.917657 5.056965 17 O 3.334777 4.901335 5.963770 4.210794 6.456721 18 H 5.102899 4.662327 2.700107 1.799603 4.042036 19 H 1.796484 3.453822 4.223634 2.092482 4.922921 11 12 13 14 15 11 C 0.000000 12 H 3.441066 0.000000 13 H 2.184060 2.494326 0.000000 14 H 1.089249 4.305259 2.457741 0.000000 15 S 5.049834 5.427917 6.270190 5.860808 0.000000 16 O 5.170619 4.637079 5.924983 6.087845 1.409500 17 O 5.976372 6.644670 7.445906 6.735964 1.409746 18 H 4.874496 2.433796 4.762432 5.933433 4.580350 19 H 4.601958 4.927117 6.005899 5.561741 3.066037 16 17 18 19 16 O 0.000000 17 O 2.612568 0.000000 18 H 3.567720 5.579002 0.000000 19 H 3.344057 3.193998 3.729860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707436 0.5917482 0.5340750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2983168185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123770203301E-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196921 0.000113880 0.000258712 2 6 -0.000139596 0.000051701 0.000143646 3 6 -0.000226843 0.000036240 0.000153673 4 6 -0.000339531 0.000064891 0.000232735 5 1 0.000007944 0.000006856 -0.000000683 6 1 -0.000011680 0.000012058 0.000023515 7 6 0.000008948 0.000022307 0.000017206 8 6 -0.000210239 -0.000047478 0.000079212 9 1 -0.000032752 0.000009651 0.000024184 10 6 -0.000072057 -0.000069943 -0.000014379 11 6 0.000037939 -0.000043354 -0.000066104 12 1 -0.000024804 -0.000009094 0.000009884 13 1 -0.000003121 -0.000010463 -0.000004513 14 1 0.000016576 -0.000001120 -0.000010892 15 16 0.000735620 0.000061287 -0.000550566 16 8 0.000664779 0.000105025 -0.000216338 17 8 -0.000153259 -0.000315137 -0.000129198 18 1 -0.000034705 0.000001667 0.000022062 19 1 -0.000026296 0.000011026 0.000027844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735620 RMS 0.000186269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013520547 at pt 143 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.07691 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336329 -0.974588 1.483295 2 6 0 -0.751639 -0.563386 0.809085 3 6 0 -1.134690 0.868842 0.695847 4 6 0 -0.396624 1.862313 1.219317 5 1 0 -1.320343 -2.590496 0.215322 6 1 0 0.625555 -2.011614 1.572953 7 6 0 -1.620465 -1.545629 0.137812 8 6 0 -2.372902 1.179255 -0.038661 9 1 0 0.528915 1.708003 1.755659 10 6 0 -3.124927 0.221283 -0.613762 11 6 0 -2.735091 -1.180706 -0.524705 12 1 0 -2.648749 2.232738 -0.097911 13 1 0 -4.038401 0.453357 -1.158218 14 1 0 -3.380603 -1.910197 -1.012130 15 16 0 2.205064 -0.131066 -0.807876 16 8 0 1.846803 1.231612 -0.834641 17 8 0 3.222018 -0.900097 -0.206856 18 1 0 -0.657942 2.907187 1.129603 19 1 0 0.993303 -0.313383 2.029422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344366 0.000000 3 C 2.486405 1.486886 0.000000 4 C 2.941924 2.485627 1.343781 0.000000 5 H 2.638840 2.187499 3.497483 4.657121 0.000000 6 H 1.080329 2.139514 3.487808 4.022091 2.442291 7 C 2.442428 1.473183 2.525282 3.779089 1.089875 8 C 3.780916 2.526651 1.472762 2.440236 3.922169 9 H 2.703251 2.773992 2.143590 1.080785 4.926407 10 C 4.219959 2.876230 2.468897 3.673799 3.442384 11 C 3.675347 2.468636 2.872574 4.215449 2.129944 12 H 4.658095 3.498568 2.186925 2.635218 5.012620 13 H 5.306117 3.963187 3.470118 4.571692 4.305751 14 H 4.573630 3.470184 3.960349 5.302388 2.492813 15 S 3.074600 3.397581 3.796703 3.853810 4.418622 16 O 3.538598 3.560302 3.370949 3.106363 5.073632 17 O 3.345051 4.115272 4.787999 4.770687 4.865052 18 H 4.022667 3.486601 2.137822 1.080785 5.612415 19 H 1.080306 2.143955 2.775686 2.705886 3.718758 6 7 8 9 10 6 H 0.000000 7 C 2.705805 0.000000 8 C 4.665800 2.832366 0.000000 9 H 3.725355 4.221775 3.452492 0.000000 10 C 4.881974 2.439313 1.346845 4.601636 0.000000 11 C 4.047780 1.347030 2.436562 4.919191 1.457901 12 H 5.614925 3.922880 1.090610 3.715996 2.130445 13 H 5.940358 3.394415 2.134062 5.561042 1.088450 14 H 4.768882 2.133860 3.392317 6.003029 2.183409 15 S 3.420476 4.186883 4.823526 3.572584 5.345150 16 O 4.219771 4.547602 4.294442 2.945068 5.078154 17 O 3.338385 4.897464 5.971191 4.231602 6.458079 18 H 5.102796 4.662367 2.700311 1.799616 4.042204 19 H 1.796549 3.453752 4.223301 2.092033 4.922612 11 12 13 14 15 11 C 0.000000 12 H 3.441105 0.000000 13 H 2.184059 2.494309 0.000000 14 H 1.089231 4.305266 2.457728 0.000000 15 S 5.058365 5.445284 6.280536 5.865722 0.000000 16 O 5.187398 4.664227 5.945251 6.101495 1.409240 17 O 5.972179 6.655256 7.446517 6.727806 1.409550 18 H 4.874644 2.434130 4.762657 5.933556 4.602348 19 H 4.601819 4.926746 6.005579 5.561646 3.090609 16 17 18 19 16 O 0.000000 17 O 2.613334 0.000000 18 H 3.597159 5.597823 0.000000 19 H 3.364272 3.211285 3.729390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620696 0.5886956 0.5320135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9804432972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.124646929584E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191653 0.000102719 0.000249946 2 6 -0.000132132 0.000044589 0.000138639 3 6 -0.000210238 0.000031232 0.000141316 4 6 -0.000310691 0.000058235 0.000208621 5 1 0.000007149 0.000006375 -0.000000123 6 1 -0.000011741 0.000010898 0.000022933 7 6 0.000006494 0.000019647 0.000019954 8 6 -0.000193552 -0.000046202 0.000070947 9 1 -0.000030100 0.000008769 0.000021624 10 6 -0.000065097 -0.000065698 -0.000014224 11 6 0.000035583 -0.000041238 -0.000059561 12 1 -0.000022752 -0.000008674 0.000008781 13 1 -0.000002565 -0.000009755 -0.000004278 14 1 0.000015684 -0.000000810 -0.000009753 15 16 0.000698251 0.000065063 -0.000523900 16 8 0.000626499 0.000100955 -0.000187838 17 8 -0.000161875 -0.000287325 -0.000129337 18 1 -0.000031528 0.000001575 0.000019321 19 1 -0.000025737 0.000009644 0.000026932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698251 RMS 0.000175408 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014886788 at pt 143 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.34615 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329105 -0.970920 1.493226 2 6 0 -0.756585 -0.561565 0.814409 3 6 0 -1.142541 0.869914 0.701073 4 6 0 -0.408064 1.864642 1.227094 5 1 0 -1.317301 -2.589273 0.215130 6 1 0 0.620391 -2.007322 1.583290 7 6 0 -1.620330 -1.545170 0.138534 8 6 0 -2.379966 1.177851 -0.035890 9 1 0 0.516567 1.711913 1.765441 10 6 0 -3.127644 0.218620 -0.614529 11 6 0 -2.733843 -1.182383 -0.526984 12 1 0 -2.658906 2.230576 -0.093903 13 1 0 -4.040490 0.448886 -1.160816 14 1 0 -3.375537 -1.912849 -1.017936 15 16 0 2.214167 -0.129553 -0.815854 16 8 0 1.864278 1.235098 -0.839829 17 8 0 3.219127 -0.909750 -0.209510 18 1 0 -0.671825 2.908934 1.138130 19 1 0 0.983197 -0.308326 2.041114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344279 0.000000 3 C 2.486347 1.486923 0.000000 4 C 2.941880 2.485610 1.343740 0.000000 5 H 2.638797 2.187495 3.497521 4.657052 0.000000 6 H 1.080318 2.139498 3.487796 4.022026 2.442372 7 C 2.442386 1.473207 2.525344 3.779070 1.089882 8 C 3.780805 2.526647 1.472807 2.440330 3.922179 9 H 2.703116 2.773821 2.143474 1.080780 4.926128 10 C 4.219805 2.876191 2.468932 3.673837 3.442374 11 C 3.675271 2.468663 2.872679 4.215495 2.129944 12 H 4.657979 3.498558 2.186950 2.635380 5.012618 13 H 5.305954 3.963150 3.470159 4.571761 4.305739 14 H 4.573569 3.470211 3.960433 5.302404 2.492856 15 S 3.097291 3.416103 3.816738 3.876409 4.425428 16 O 3.558991 3.582377 3.398337 3.135607 5.085390 17 O 3.354889 4.120185 4.797969 4.787232 4.855955 18 H 4.022589 3.486595 2.137802 1.080755 5.612384 19 H 1.080300 2.143776 2.775378 2.705554 3.718767 6 7 8 9 10 6 H 0.000000 7 C 2.705870 0.000000 8 C 4.665749 2.832369 0.000000 9 H 3.725140 4.221580 3.452524 0.000000 10 C 4.881904 2.439274 1.346837 4.601570 0.000000 11 C 4.047797 1.347012 2.436618 4.919077 1.457928 12 H 5.614850 3.922872 1.090597 3.716153 2.130430 13 H 5.940276 3.394370 2.134054 5.561024 1.088458 14 H 4.768934 2.133861 3.392345 6.002879 2.183426 15 S 3.438318 4.197403 4.839805 3.596655 5.356930 16 O 4.234625 4.563943 4.320093 2.971717 5.099340 17 O 3.342487 4.893387 5.978132 4.251750 6.459006 18 H 5.102701 4.662392 2.700504 1.799626 4.042357 19 H 1.796613 3.453685 4.222977 2.091675 4.922309 11 12 13 14 15 11 C 0.000000 12 H 3.441142 0.000000 13 H 2.184058 2.494293 0.000000 14 H 1.089213 4.305272 2.457716 0.000000 15 S 5.067021 5.462441 6.290813 5.870755 0.000000 16 O 5.204306 4.691116 5.965522 6.115304 1.408997 17 O 5.967660 6.665304 7.446671 6.719326 1.409363 18 H 4.874772 2.434454 4.762867 5.933656 4.623787 19 H 4.601683 4.926381 6.005261 5.561550 3.116010 16 17 18 19 16 O 0.000000 17 O 2.614056 0.000000 18 H 3.625722 5.615869 0.000000 19 H 3.385010 3.228994 3.728973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534280 0.5856802 0.5299682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6662248282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125469278275E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187841 0.000092174 0.000242723 2 6 -0.000125292 0.000037691 0.000134450 3 6 -0.000194806 0.000026393 0.000129753 4 6 -0.000283323 0.000052216 0.000185812 5 1 0.000006405 0.000005897 0.000000382 6 1 -0.000011917 0.000009777 0.000022527 7 6 0.000004069 0.000017032 0.000022495 8 6 -0.000178131 -0.000044999 0.000063481 9 1 -0.000027537 0.000007965 0.000019222 10 6 -0.000058747 -0.000061800 -0.000014062 11 6 0.000033425 -0.000039378 -0.000053719 12 1 -0.000020858 -0.000008262 0.000007798 13 1 -0.000002067 -0.000009098 -0.000004058 14 1 0.000014877 -0.000000528 -0.000008742 15 16 0.000664484 0.000069045 -0.000499000 16 8 0.000591032 0.000097262 -0.000161681 17 8 -0.000169924 -0.000261249 -0.000130276 18 1 -0.000028528 0.000001523 0.000016754 19 1 -0.000025321 0.000008340 0.000026138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664484 RMS 0.000165556 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016391139 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.61539 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321595 -0.967461 1.503539 2 6 0 -0.761622 -0.559876 0.819884 3 6 0 -1.150263 0.870881 0.706184 4 6 0 -0.419151 1.866856 1.234431 5 1 0 -1.314424 -2.588136 0.215162 6 1 0 0.614813 -2.003262 1.594122 7 6 0 -1.620281 -1.544790 0.139403 8 6 0 -2.386872 1.176397 -0.033237 9 1 0 0.504592 1.715685 1.774726 10 6 0 -3.130270 0.215942 -0.615331 11 6 0 -2.732610 -1.184083 -0.529184 12 1 0 -2.668818 2.228370 -0.090098 13 1 0 -4.042463 0.444436 -1.163462 14 1 0 -3.370505 -1.915487 -1.023639 15 16 0 2.223320 -0.127850 -0.823998 16 8 0 1.881799 1.238740 -0.844576 17 8 0 3.215882 -0.919340 -0.212304 18 1 0 -0.685168 2.910587 1.145956 19 1 0 0.972719 -0.303537 2.053339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344199 0.000000 3 C 2.486291 1.486955 0.000000 4 C 2.941850 2.485592 1.343703 0.000000 5 H 2.638761 2.187491 3.497549 4.656971 0.000000 6 H 1.080307 2.139481 3.487781 4.021974 2.442450 7 C 2.442347 1.473229 2.525395 3.779038 1.089889 8 C 3.780689 2.526638 1.472850 2.440419 3.922188 9 H 2.703017 2.773661 2.143367 1.080774 4.925843 10 C 4.219648 2.876148 2.468962 3.673868 3.442364 11 C 3.675196 2.468687 2.872774 4.215526 2.129946 12 H 4.657853 3.498540 2.186973 2.635540 5.012614 13 H 5.305786 3.963108 3.470195 4.571823 4.305728 14 H 4.573509 3.470234 3.960505 5.302404 2.492900 15 S 3.120727 3.434949 3.836663 3.898543 4.432662 16 O 3.579833 3.604597 3.425430 3.164043 5.097437 17 O 3.365016 4.124944 4.807466 4.803061 4.846780 18 H 4.022524 3.486587 2.137783 1.080725 5.612334 19 H 1.080295 2.143609 2.775092 2.705276 3.718778 6 7 8 9 10 6 H 0.000000 7 C 2.705928 0.000000 8 C 4.665688 2.832371 0.000000 9 H 3.724960 4.221381 3.452554 0.000000 10 C 4.881823 2.439235 1.346829 4.601502 0.000000 11 C 4.047805 1.346995 2.436671 4.918956 1.457952 12 H 5.614761 3.922861 1.090584 3.716308 2.130416 13 H 5.940178 3.394326 2.134048 5.561002 1.088464 14 H 4.768976 2.133862 3.392370 6.002718 2.183441 15 S 3.457133 4.208222 4.855949 3.620224 5.368674 16 O 4.250067 4.580482 4.345539 2.997485 5.120498 17 O 3.347181 4.889106 5.984566 4.271152 6.459485 18 H 5.102619 4.662400 2.700687 1.799632 4.042495 19 H 1.796675 3.453622 4.222660 2.091417 4.922009 11 12 13 14 15 11 C 0.000000 12 H 3.441177 0.000000 13 H 2.184055 2.494280 0.000000 14 H 1.089195 4.305277 2.457705 0.000000 15 S 5.075804 5.479361 6.301015 5.875915 0.000000 16 O 5.221332 4.717702 5.985774 6.129266 1.408769 17 O 5.962807 6.674781 7.446352 6.710518 1.409186 18 H 4.874878 2.434773 4.763061 5.933731 4.644580 19 H 4.601549 4.926019 6.004942 5.561453 3.142282 16 17 18 19 16 O 0.000000 17 O 2.614738 0.000000 18 H 3.653301 5.633064 0.000000 19 H 3.406311 3.247173 3.728610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448173 0.5827044 0.5279413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3557993069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.126242366435E-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 -0.000185179 0.000082348 0.000236615 2 6 -0.000118942 0.000031077 0.000130937 3 6 -0.000180477 0.000021780 0.000118952 4 6 -0.000257534 0.000046794 0.000164395 5 1 0.000005712 0.000005426 0.000000836 6 1 -0.000012187 0.000008709 0.000022241 7 6 0.000001748 0.000014496 0.000024803 8 6 -0.000163961 -0.000043855 0.000056791 9 1 -0.000025090 0.000007232 0.000016988 10 6 -0.000053001 -0.000058264 -0.000013881 11 6 0.000031454 -0.000037766 -0.000048488 12 1 -0.000019125 -0.000007862 0.000006927 13 1 -0.000001633 -0.000008493 -0.000003845 14 1 0.000014141 -0.000000278 -0.000007842 15 16 0.000633813 0.000073132 -0.000475382 16 8 0.000558427 0.000093763 -0.000137894 17 8 -0.000177436 -0.000236855 -0.000131914 18 1 -0.000025708 0.000001501 0.000014361 19 1 -0.000025027 0.000007114 0.000025400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633813 RMS 0.000156639 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018037880 at pt 191 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.88462 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313776 -0.964231 1.514259 2 6 0 -0.766754 -0.558331 0.825516 3 6 0 -1.157836 0.871736 0.711164 4 6 0 -0.429839 1.868952 1.241285 5 1 0 -1.311723 -2.587096 0.215421 6 1 0 0.608778 -1.999457 1.605495 7 6 0 -1.620326 -1.544497 0.140421 8 6 0 -2.393608 1.174892 -0.030702 9 1 0 0.493045 1.719308 1.783456 10 6 0 -3.132803 0.213250 -0.616164 11 6 0 -2.731396 -1.185807 -0.531307 12 1 0 -2.678470 2.226122 -0.086495 13 1 0 -4.044320 0.440013 -1.166147 14 1 0 -3.365511 -1.918109 -1.029243 15 16 0 2.232517 -0.125945 -0.832294 16 8 0 1.899351 1.242543 -0.848871 17 8 0 3.212276 -0.928855 -0.215258 18 1 0 -0.697913 2.912145 1.153029 19 1 0 0.961847 -0.299036 2.066118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344123 0.000000 3 C 2.486238 1.486981 0.000000 4 C 2.941837 2.485574 1.343669 0.000000 5 H 2.638735 2.187486 3.497565 4.656875 0.000000 6 H 1.080297 2.139462 3.487764 4.021935 2.442529 7 C 2.442313 1.473250 2.525436 3.778994 1.089896 8 C 3.780566 2.526624 1.472889 2.440503 3.922194 9 H 2.702959 2.773514 2.143268 1.080768 4.925550 10 C 4.219487 2.876103 2.468987 3.673891 3.442354 11 C 3.675121 2.468707 2.872858 4.215543 2.129949 12 H 4.657715 3.498515 2.186996 2.635699 5.012606 13 H 5.305609 3.963061 3.470226 4.571877 4.305718 14 H 4.573449 3.470254 3.960566 5.302386 2.492945 15 S 3.144933 3.454115 3.856438 3.920138 4.440339 16 O 3.601150 3.626958 3.452187 3.191593 5.109780 17 O 3.375468 4.129549 4.816458 4.818116 4.837543 18 H 4.022474 3.486576 2.137766 1.080697 5.612266 19 H 1.080290 2.143452 2.774827 2.705053 3.718793 6 7 8 9 10 6 H 0.000000 7 C 2.705981 0.000000 8 C 4.665614 2.832371 0.000000 9 H 3.724819 4.221176 3.452582 0.000000 10 C 4.881727 2.439197 1.346822 4.601430 0.000000 11 C 4.047803 1.346980 2.436721 4.918826 1.457974 12 H 5.614655 3.922847 1.090570 3.716462 2.130404 13 H 5.940061 3.394282 2.134041 5.560974 1.088470 14 H 4.769007 2.133863 3.392394 6.002544 2.183455 15 S 3.476980 4.219344 4.871935 3.643194 5.380373 16 O 4.266152 4.597218 4.370752 3.022275 5.141611 17 O 3.352541 4.884626 5.990472 4.289737 6.459501 18 H 5.102549 4.662391 2.700861 1.799634 4.042619 19 H 1.796737 3.453563 4.222345 2.091264 4.921710 11 12 13 14 15 11 C 0.000000 12 H 3.441210 0.000000 13 H 2.184052 2.494269 0.000000 14 H 1.089177 4.305282 2.457695 0.000000 15 S 5.084716 5.496019 6.311136 5.881203 0.000000 16 O 5.238468 4.743953 6.005992 6.143372 1.408556 17 O 5.957613 6.683663 7.445548 6.701379 1.409017 18 H 4.874962 2.435088 4.763240 5.933780 4.664645 19 H 4.601415 4.925655 6.004618 5.561356 3.169441 16 17 18 19 16 O 0.000000 17 O 2.615379 0.000000 18 H 3.679804 5.649343 0.000000 19 H 3.428198 3.265850 3.728300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362407 0.5797711 0.5259353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0493628076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126970975889E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183344 0.000073318 0.000231165 2 6 -0.000112944 0.000024830 0.000127936 3 6 -0.000167190 0.000017448 0.000108922 4 6 -0.000233412 0.000041918 0.000144412 5 1 0.000005078 0.000004968 0.000001238 6 1 -0.000012510 0.000007717 0.000022021 7 6 -0.000000424 0.000012067 0.000026858 8 6 -0.000150979 -0.000042764 0.000050802 9 1 -0.000022773 0.000006569 0.000014925 10 6 -0.000047848 -0.000055095 -0.000013646 11 6 0.000029653 -0.000036379 -0.000043768 12 1 -0.000017542 -0.000007474 0.000006156 13 1 -0.000001260 -0.000007940 -0.000003643 14 1 0.000013469 -0.000000063 -0.000007034 15 16 0.000605615 0.000077149 -0.000452601 16 8 0.000528664 0.000090379 -0.000116456 17 8 -0.000184355 -0.000214109 -0.000134119 18 1 -0.000023077 0.000001486 0.000012148 19 1 -0.000024821 0.000005975 0.000024686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605615 RMS 0.000148553 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019809583 at pt 191 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.15385 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305635 -0.961243 1.525394 2 6 0 -0.771979 -0.556938 0.831301 3 6 0 -1.165243 0.872477 0.716000 4 6 0 -0.440093 1.870924 1.247623 5 1 0 -1.309206 -2.586163 0.215906 6 1 0 0.602258 -1.995925 1.617430 7 6 0 -1.620468 -1.544299 0.141588 8 6 0 -2.400164 1.173336 -0.028286 9 1 0 0.481974 1.722777 1.791581 10 6 0 -3.135240 0.210545 -0.617023 11 6 0 -2.730203 -1.187560 -0.533351 12 1 0 -2.687849 2.223834 -0.083091 13 1 0 -4.046062 0.435621 -1.168858 14 1 0 -3.360561 -1.920716 -1.034747 15 16 0 2.241744 -0.123827 -0.840720 16 8 0 1.916925 1.246509 -0.852713 17 8 0 3.208305 -0.938285 -0.218388 18 1 0 -0.710013 2.913608 1.159312 19 1 0 0.950571 -0.294838 2.079453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344053 0.000000 3 C 2.486187 1.487003 0.000000 4 C 2.941843 2.485556 1.343638 0.000000 5 H 2.638719 2.187482 3.497572 4.656762 0.000000 6 H 1.080288 2.139441 3.487745 4.021912 2.442611 7 C 2.442283 1.473269 2.525467 3.778935 1.089902 8 C 3.780435 2.526604 1.472925 2.440584 3.922199 9 H 2.702945 2.773380 2.143177 1.080761 4.925245 10 C 4.219319 2.876052 2.469006 3.673906 3.442346 11 C 3.675046 2.468724 2.872930 4.215542 2.129955 12 H 4.657562 3.498481 2.187017 2.635859 5.012597 13 H 5.305420 3.963008 3.470252 4.571924 4.305709 14 H 4.573390 3.470271 3.960614 5.302347 2.492992 15 S 3.169902 3.473581 3.876024 3.941124 4.448461 16 O 3.622957 3.649456 3.478580 3.218204 5.122426 17 O 3.386266 4.133996 4.824921 4.832354 4.828252 18 H 4.022440 3.486564 2.137751 1.080669 5.612177 19 H 1.080287 2.143306 2.774581 2.704887 3.718814 6 7 8 9 10 6 H 0.000000 7 C 2.706028 0.000000 8 C 4.665526 2.832370 0.000000 9 H 3.724720 4.220962 3.452610 0.000000 10 C 4.881616 2.439160 1.346816 4.601353 0.000000 11 C 4.047791 1.346966 2.436769 4.918683 1.457996 12 H 5.614530 3.922832 1.090557 3.716615 2.130394 13 H 5.939924 3.394239 2.134036 5.560942 1.088475 14 H 4.769029 2.133864 3.392415 6.002353 2.183468 15 S 3.497880 4.230763 4.887739 3.665480 5.392013 16 O 4.282912 4.614152 4.395712 3.046015 5.162668 17 O 3.358617 4.879947 5.995832 4.307447 6.459046 18 H 5.102494 4.662363 2.701027 1.799632 4.042727 19 H 1.796799 3.453508 4.222028 2.091225 4.921407 11 12 13 14 15 11 C 0.000000 12 H 3.441241 0.000000 13 H 2.184049 2.494262 0.000000 14 H 1.089159 4.305286 2.457686 0.000000 15 S 5.093747 5.512386 6.321168 5.886618 0.000000 16 O 5.255709 4.769845 6.026168 6.157622 1.408359 17 O 5.952076 6.691930 7.444249 6.691906 1.408857 18 H 4.875023 2.435403 4.763404 5.933800 4.683910 19 H 4.601282 4.925282 6.004285 5.561257 3.197466 16 17 18 19 16 O 0.000000 17 O 2.615981 0.000000 18 H 3.705167 5.664658 0.000000 19 H 3.450680 3.285036 3.728046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6277063 0.5768835 0.5239525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7471526985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127659425700E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181977 0.000065150 0.000225934 2 6 -0.000107179 0.000019020 0.000125261 3 6 -0.000154866 0.000013450 0.000099641 4 6 -0.000211024 0.000037533 0.000125885 5 1 0.000004503 0.000004531 0.000001588 6 1 -0.000012853 0.000006819 0.000021814 7 6 -0.000002393 0.000009770 0.000028661 8 6 -0.000139111 -0.000041718 0.000045450 9 1 -0.000020600 0.000005970 0.000013029 10 6 -0.000043262 -0.000052271 -0.000013343 11 6 0.000028007 -0.000035200 -0.000039472 12 1 -0.000016101 -0.000007102 0.000005474 13 1 -0.000000948 -0.000007443 -0.000003444 14 1 0.000012850 0.000000117 -0.000006306 15 16 0.000579241 0.000080953 -0.000430186 16 8 0.000501651 0.000086997 -0.000097298 17 8 -0.000190627 -0.000192966 -0.000136761 18 1 -0.000020644 0.000001458 0.000010118 19 1 -0.000024665 0.000004929 0.000023953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579241 RMS 0.000141178 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021690731 at pt 191 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.42307 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297173 -0.958501 1.536932 2 6 0 -0.777292 -0.555703 0.837232 3 6 0 -1.172471 0.873102 0.720681 4 6 0 -0.449886 1.872773 1.253423 5 1 0 -1.306874 -2.585342 0.216612 6 1 0 0.595247 -1.992671 1.629926 7 6 0 -1.620707 -1.544200 0.142901 8 6 0 -2.406535 1.171727 -0.025989 9 1 0 0.471410 1.726088 1.799068 10 6 0 -3.137583 0.207825 -0.617902 11 6 0 -2.729033 -1.189342 -0.535312 12 1 0 -2.696949 2.221508 -0.079881 13 1 0 -4.047696 0.431258 -1.171579 14 1 0 -3.355659 -1.923310 -1.040146 15 16 0 2.250985 -0.121495 -0.849245 16 8 0 1.934521 1.250642 -0.856108 17 8 0 3.203964 -0.947623 -0.221714 18 1 0 -0.721437 2.914978 1.164785 19 1 0 0.938897 -0.290944 2.093325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343987 0.000000 3 C 2.486139 1.487021 0.000000 4 C 2.941868 2.485539 1.343610 0.000000 5 H 2.638716 2.187478 3.497568 4.656629 0.000000 6 H 1.080280 2.139417 3.487723 4.021905 2.442698 7 C 2.442259 1.473286 2.525488 3.778861 1.089909 8 C 3.780294 2.526578 1.472958 2.440663 3.922203 9 H 2.702978 2.773257 2.143093 1.080754 4.924924 10 C 4.219143 2.875997 2.469020 3.673911 3.442338 11 C 3.674970 2.468738 2.872991 4.215523 2.129963 12 H 4.657392 3.498439 2.187037 2.636021 5.012586 13 H 5.305219 3.962948 3.470273 4.571963 4.305700 14 H 4.573332 3.470284 3.960649 5.302285 2.493040 15 S 3.195590 3.493308 3.895375 3.961442 4.457011 16 O 3.645252 3.672086 3.504598 3.243850 5.135382 17 O 3.397409 4.138281 4.832839 4.845748 4.818912 18 H 4.022424 3.486550 2.137736 1.080642 5.612065 19 H 1.080285 2.143169 2.774352 2.704778 3.718844 6 7 8 9 10 6 H 0.000000 7 C 2.706071 0.000000 8 C 4.665422 2.832368 0.000000 9 H 3.724663 4.220737 3.452638 0.000000 10 C 4.881489 2.439124 1.346811 4.601270 0.000000 11 C 4.047768 1.346953 2.436815 4.918525 1.458016 12 H 5.614383 3.922815 1.090543 3.716771 2.130385 13 H 5.939763 3.394196 2.134030 5.560903 1.088479 14 H 4.769041 2.133866 3.392434 6.002141 2.183480 15 S 3.519809 4.242457 4.903332 3.687006 5.403576 16 O 4.300361 4.631286 4.420418 3.068665 5.183671 17 O 3.365427 4.875069 6.000637 4.324250 6.458114 18 H 5.102453 4.662317 2.701188 1.799627 4.042822 19 H 1.796861 3.453459 4.221707 2.091303 4.921098 11 12 13 14 15 11 C 0.000000 12 H 3.441271 0.000000 13 H 2.184045 2.494257 0.000000 14 H 1.089141 4.305290 2.457678 0.000000 15 S 5.102884 5.528439 6.331100 5.892150 0.000000 16 O 5.273061 4.795376 6.046308 6.172022 1.408175 17 O 5.946194 6.699573 7.442455 6.682099 1.408705 18 H 4.875060 2.435722 4.763556 5.933791 4.702316 19 H 4.601148 4.924897 6.003939 5.561157 3.226299 16 17 18 19 16 O 0.000000 17 O 2.616545 0.000000 18 H 3.729361 5.678981 0.000000 19 H 3.473746 3.304718 3.727845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192264 0.5740449 0.5219949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4494269028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128311451949E-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 -0.000180694 0.000057885 0.000220508 2 6 -0.000101543 0.000013724 0.000122727 3 6 -0.000143405 0.000009839 0.000091067 4 6 -0.000190397 0.000033584 0.000108813 5 1 0.000003985 0.000004119 0.000001893 6 1 -0.000013179 0.000006028 0.000021571 7 6 -0.000004119 0.000007629 0.000030194 8 6 -0.000128287 -0.000040708 0.000040664 9 1 -0.000018584 0.000005430 0.000011297 10 6 -0.000039202 -0.000049777 -0.000012956 11 6 0.000026491 -0.000034206 -0.000035508 12 1 -0.000014794 -0.000006749 0.000004871 13 1 -0.000000693 -0.000006997 -0.000003246 14 1 0.000012271 0.000000261 -0.000005638 15 16 0.000554024 0.000084402 -0.000407688 16 8 0.000477251 0.000083484 -0.000080284 17 8 -0.000196201 -0.000173334 -0.000139719 18 1 -0.000018409 0.000001403 0.000008268 19 1 -0.000024516 0.000003983 0.000023165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554024 RMS 0.000134377 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023669014 at pt 143 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.69230 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288404 -0.956000 1.548843 2 6 0 -0.782686 -0.554623 0.843294 3 6 0 -1.179513 0.873613 0.725197 4 6 0 -0.459206 1.874501 1.258674 5 1 0 -1.304721 -2.584635 0.217536 6 1 0 0.587755 -1.989693 1.642956 7 6 0 -1.621040 -1.544202 0.144357 8 6 0 -2.412721 1.170067 -0.023808 9 1 0 0.461370 1.729245 1.805899 10 6 0 -3.139835 0.205088 -0.618794 11 6 0 -2.727886 -1.191159 -0.537188 12 1 0 -2.705773 2.219142 -0.076860 13 1 0 -4.049232 0.426918 -1.174298 14 1 0 -3.350809 -1.925899 -1.045432 15 16 0 2.260217 -0.118949 -0.857830 16 8 0 1.952152 1.254941 -0.859067 17 8 0 3.199252 -0.956867 -0.225253 18 1 0 -0.732175 2.916257 1.169443 19 1 0 0.926844 -0.287346 2.107689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343926 0.000000 3 C 2.486092 1.487036 0.000000 4 C 2.941913 2.485523 1.343583 0.000000 5 H 2.638727 2.187474 3.497553 4.656475 0.000000 6 H 1.080273 2.139391 3.487698 4.021914 2.442794 7 C 2.442241 1.473301 2.525500 3.778769 1.089915 8 C 3.780141 2.526546 1.472989 2.440739 3.922206 9 H 2.703060 2.773145 2.143016 1.080747 4.924584 10 C 4.218957 2.875937 2.469028 3.673908 3.442332 11 C 3.674892 2.468747 2.873041 4.215484 2.129973 12 H 4.657202 3.498388 2.187056 2.636189 5.012573 13 H 5.305002 3.962880 3.470289 4.571994 4.305693 14 H 4.573275 3.470294 3.960672 5.302199 2.493090 15 S 3.221921 3.513245 3.914447 3.981041 4.465960 16 O 3.668017 3.694847 3.530245 3.268536 5.148654 17 O 3.408878 4.142393 4.840206 4.858292 4.809517 18 H 4.022425 3.486536 2.137723 1.080616 5.611930 19 H 1.080283 2.143041 2.774139 2.704726 3.718884 6 7 8 9 10 6 H 0.000000 7 C 2.706111 0.000000 8 C 4.665302 2.832365 0.000000 9 H 3.724650 4.220498 3.452666 0.000000 10 C 4.881342 2.439089 1.346806 4.601181 0.000000 11 C 4.047735 1.346942 2.436858 4.918351 1.458036 12 H 5.614213 3.922797 1.090529 3.716931 2.130379 13 H 5.939577 3.394154 2.134025 5.560859 1.088483 14 H 4.769045 2.133868 3.392452 6.001906 2.183492 15 S 3.542703 4.254396 4.918689 3.707710 5.415044 16 O 4.318489 4.648631 4.444882 3.090216 5.204638 17 O 3.372959 4.869988 6.004887 4.340135 6.456705 18 H 5.102429 4.662250 2.701344 1.799618 4.042902 19 H 1.796926 3.453415 4.221377 2.091502 4.920780 11 12 13 14 15 11 C 0.000000 12 H 3.441300 0.000000 13 H 2.184042 2.494257 0.000000 14 H 1.089122 4.305295 2.457672 0.000000 15 S 5.112105 5.544153 6.340920 5.897786 0.000000 16 O 5.290536 4.820560 6.066432 6.186588 1.408005 17 O 5.939963 6.706592 7.440165 6.671957 1.408562 18 H 4.875072 2.436048 4.763695 5.933750 4.719822 19 H 4.601012 4.924494 6.003577 5.561056 3.255848 16 17 18 19 16 O 0.000000 17 O 2.617073 0.000000 18 H 3.752391 5.692310 0.000000 19 H 3.497363 3.324863 3.727697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108172 0.5712586 0.5200639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1564428759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128930122226E-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 -0.000179114 0.000051540 0.000214522 2 6 -0.000095943 0.000009006 0.000120137 3 6 -0.000132717 0.000006654 0.000083132 4 6 -0.000171530 0.000030028 0.000093174 5 1 0.000003526 0.000003736 0.000002153 6 1 -0.000013449 0.000005357 0.000021249 7 6 -0.000005581 0.000005655 0.000031445 8 6 -0.000118411 -0.000039721 0.000036367 9 1 -0.000016729 0.000004944 0.000009719 10 6 -0.000035636 -0.000047596 -0.000012464 11 6 0.000025086 -0.000033371 -0.000031792 12 1 -0.000013606 -0.000006418 0.000004332 13 1 -0.000000489 -0.000006604 -0.000003045 14 1 0.000011722 0.000000367 -0.000005016 15 16 0.000529336 0.000087356 -0.000384704 16 8 0.000455260 0.000079732 -0.000065230 17 8 -0.000201021 -0.000155118 -0.000142875 18 1 -0.000016373 0.000001311 0.000006600 19 1 -0.000024332 0.000003142 0.000022296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529336 RMS 0.000128009 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025734473 at pt 143 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.96153 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279357 -0.953725 1.561082 2 6 0 -0.788147 -0.553693 0.849467 3 6 0 -1.186363 0.874015 0.729541 4 6 0 -0.468054 1.876114 1.263375 5 1 0 -1.302736 -2.584043 0.218671 6 1 0 0.579815 -1.986974 1.656472 7 6 0 -1.621460 -1.544306 0.145951 8 6 0 -2.418727 1.168354 -0.021741 9 1 0 0.451858 1.732256 1.812069 10 6 0 -3.142004 0.202328 -0.619689 11 6 0 -2.726766 -1.193017 -0.538971 12 1 0 -2.714330 2.216736 -0.074023 13 1 0 -4.050681 0.422593 -1.176997 14 1 0 -3.346016 -1.928491 -1.050590 15 16 0 2.269413 -0.116193 -0.866432 16 8 0 1.969843 1.259406 -0.861606 17 8 0 3.194166 -0.966023 -0.229027 18 1 0 -0.742236 2.917453 1.173300 19 1 0 0.914447 -0.284024 2.122482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343869 0.000000 3 C 2.486047 1.487047 0.000000 4 C 2.941979 2.485507 1.343559 0.000000 5 H 2.638754 2.187471 3.497528 4.656298 0.000000 6 H 1.080267 2.139362 3.487670 4.021940 2.442901 7 C 2.442229 1.473316 2.525502 3.778658 1.089921 8 C 3.779974 2.526508 1.473017 2.440815 3.922208 9 H 2.703192 2.773045 2.142945 1.080739 4.924222 10 C 4.218759 2.875870 2.469031 3.673894 3.442327 11 C 3.674814 2.468753 2.873079 4.215424 2.129985 12 H 4.656990 3.498328 2.187075 2.636364 5.012559 13 H 5.304767 3.962804 3.470300 4.572019 4.305688 14 H 4.573218 3.470300 3.960682 5.302086 2.493143 15 S 3.248785 3.533325 3.933196 3.999886 4.475263 16 O 3.691220 3.717742 3.555546 3.292296 5.162255 17 O 3.420636 4.146321 4.847023 4.869996 4.800058 18 H 4.022443 3.486522 2.137711 1.080591 5.611768 19 H 1.080282 2.142921 2.773940 2.704731 3.718936 6 7 8 9 10 6 H 0.000000 7 C 2.706149 0.000000 8 C 4.665163 2.832362 0.000000 9 H 3.724682 4.220243 3.452695 0.000000 10 C 4.881177 2.439055 1.346802 4.601083 0.000000 11 C 4.047693 1.346931 2.436900 4.918156 1.458055 12 H 5.614017 3.922778 1.090514 3.717097 2.130375 13 H 5.939365 3.394112 2.134021 5.560808 1.088486 14 H 4.769041 2.133870 3.392468 6.001644 2.183503 15 S 3.566456 4.266535 4.933783 3.727551 5.426395 16 O 4.337266 4.666200 4.469139 3.110691 5.225601 17 O 3.381165 4.864697 6.008585 4.355116 6.454821 18 H 5.102419 4.662164 2.701498 1.799605 4.042969 19 H 1.796992 3.453376 4.221035 2.091824 4.920450 11 12 13 14 15 11 C 0.000000 12 H 3.441329 0.000000 13 H 2.184038 2.494260 0.000000 14 H 1.089104 4.305301 2.457667 0.000000 15 S 5.121385 5.559511 6.350616 5.903505 0.000000 16 O 5.308164 4.845435 6.086578 6.201351 1.407849 17 O 5.933383 6.712995 7.437386 6.661478 1.408427 18 H 4.875058 2.436385 4.763825 5.933677 4.736406 19 H 4.600873 4.924069 6.003195 5.560953 3.285987 16 17 18 19 16 O 0.000000 17 O 2.617567 0.000000 18 H 3.774299 5.704662 0.000000 19 H 3.521479 3.345420 3.727600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024977 0.5685276 0.5181602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8684406449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129517805393E-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=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176888 0.000046105 0.000207691 2 6 -0.000090320 0.000004912 0.000117296 3 6 -0.000122715 0.000003922 0.000075771 4 6 -0.000154379 0.000026828 0.000078913 5 1 0.000003122 0.000003385 0.000002371 6 1 -0.000013630 0.000004806 0.000020816 7 6 -0.000006748 0.000003861 0.000032413 8 6 -0.000109393 -0.000038747 0.000032487 9 1 -0.000015037 0.000004509 0.000008283 10 6 -0.000032516 -0.000045700 -0.000011856 11 6 0.000023755 -0.000032667 -0.000028252 12 1 -0.000012527 -0.000006109 0.000003847 13 1 -0.000000330 -0.000006261 -0.000002840 14 1 0.000011189 0.000000436 -0.000004427 15 16 0.000504630 0.000089714 -0.000360901 16 8 0.000435449 0.000075597 -0.000051910 17 8 -0.000205058 -0.000138180 -0.000146134 18 1 -0.000014534 0.000001179 0.000005109 19 1 -0.000024070 0.000002411 0.000021323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504630 RMS 0.000121941 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 = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027894167 at pt 143 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.23076 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270070 -0.951654 1.573588 2 6 0 -0.793658 -0.552904 0.855727 3 6 0 -1.193025 0.874315 0.733706 4 6 0 -0.476443 1.877622 1.267536 5 1 0 -1.300904 -2.583564 0.220011 6 1 0 0.571475 -1.984489 1.670409 7 6 0 -1.621957 -1.544510 0.147677 8 6 0 -2.424562 1.166586 -0.019788 9 1 0 0.442862 1.735135 1.817586 10 6 0 -3.144098 0.199536 -0.620579 11 6 0 -2.725672 -1.194921 -0.540654 12 1 0 -2.722635 2.214288 -0.071368 13 1 0 -4.052059 0.418267 -1.179660 14 1 0 -3.341284 -1.931099 -1.055602 15 16 0 2.278543 -0.113237 -0.875004 16 8 0 1.987632 1.264035 -0.863739 17 8 0 3.188705 -0.975102 -0.233055 18 1 0 -0.751647 2.918572 1.176380 19 1 0 0.901752 -0.280947 2.137623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343817 0.000000 3 C 2.486003 1.487056 0.000000 4 C 2.942066 2.485491 1.343536 0.000000 5 H 2.638799 2.187468 3.497492 4.656095 0.000000 6 H 1.080263 2.139330 3.487640 4.021982 2.443021 7 C 2.442225 1.473329 2.525495 3.778528 1.089927 8 C 3.779792 2.526464 1.473044 2.440890 3.922210 9 H 2.703374 2.772955 2.142880 1.080732 4.923833 10 C 4.218548 2.875798 2.469028 3.673871 3.442325 11 C 3.674733 2.468753 2.873106 4.215341 2.130001 12 H 4.656753 3.498258 2.187094 2.636548 5.012545 13 H 5.304513 3.962720 3.470306 4.572036 4.305685 14 H 4.573163 3.470302 3.960680 5.301946 2.493200 15 S 3.276051 3.553471 3.951580 4.017952 4.484865 16 O 3.714817 3.740776 3.580543 3.315190 5.176196 17 O 3.432629 4.150050 4.853301 4.880893 4.790513 18 H 4.022478 3.486506 2.137700 1.080567 5.611580 19 H 1.080281 2.142809 2.773752 2.704790 3.719002 6 7 8 9 10 6 H 0.000000 7 C 2.706185 0.000000 8 C 4.665006 2.832360 0.000000 9 H 3.724756 4.219970 3.452726 0.000000 10 C 4.880991 2.439022 1.346799 4.600978 0.000000 11 C 4.047641 1.346922 2.436941 4.917940 1.458074 12 H 5.613794 3.922759 1.090499 3.717272 2.130373 13 H 5.939125 3.394071 2.134018 5.560751 1.088489 14 H 4.769032 2.133873 3.392483 6.001353 2.183514 15 S 3.590933 4.278823 4.948590 3.746498 5.437609 16 O 4.356641 4.684018 4.493241 3.130136 5.246612 17 O 3.389975 4.859183 6.011745 4.369230 6.452468 18 H 5.102424 4.662057 2.701651 1.799589 4.043023 19 H 1.797061 3.453344 4.220679 2.092268 4.920106 11 12 13 14 15 11 C 0.000000 12 H 3.441358 0.000000 13 H 2.184035 2.494268 0.000000 14 H 1.089085 4.305308 2.457664 0.000000 15 S 5.130691 5.574494 6.360175 5.909288 0.000000 16 O 5.325982 4.870056 6.106800 6.216352 1.407705 17 O 5.926449 6.718802 7.434124 6.650659 1.408299 18 H 4.875019 2.436736 4.763945 5.933571 4.752062 19 H 4.600730 4.923618 6.002792 5.560848 3.316565 16 17 18 19 16 O 0.000000 17 O 2.618029 0.000000 18 H 3.795158 5.716081 0.000000 19 H 3.546023 3.366321 3.727551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942893 0.5658545 0.5162837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5856360835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130076207547E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173725 0.000041546 0.000199823 2 6 -0.000084633 0.000001476 0.000114043 3 6 -0.000113320 0.000001652 0.000068900 4 6 -0.000138872 0.000023963 0.000065968 5 1 0.000002770 0.000003068 0.000002551 6 1 -0.000013693 0.000004373 0.000020249 7 6 -0.000007613 0.000002252 0.000033089 8 6 -0.000101143 -0.000037782 0.000028950 9 1 -0.000013506 0.000004122 0.000006982 10 6 -0.000029806 -0.000044057 -0.000011123 11 6 0.000022471 -0.000032073 -0.000024829 12 1 -0.000011545 -0.000005824 0.000003406 13 1 -0.000000214 -0.000005963 -0.000002625 14 1 0.000010662 0.000000468 -0.000003860 15 16 0.000479483 0.000091413 -0.000336067 16 8 0.000417560 0.000070935 -0.000040074 17 8 -0.000208298 -0.000122370 -0.000149411 18 1 -0.000012885 0.000001010 0.000003789 19 1 -0.000023694 0.000001791 0.000020238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479483 RMS 0.000116064 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030165436 at pt 143 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.49999 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260590 -0.949757 1.586292 2 6 0 -0.799202 -0.552240 0.862045 3 6 0 -1.199503 0.874522 0.737686 4 6 0 -0.484397 1.879036 1.271169 5 1 0 -1.299204 -2.583193 0.221549 6 1 0 0.562797 -1.982206 1.684687 7 6 0 -1.622520 -1.544813 0.149529 8 6 0 -2.430241 1.164761 -0.017945 9 1 0 0.434361 1.737900 1.822466 10 6 0 -3.146129 0.196702 -0.621454 11 6 0 -2.724606 -1.196882 -0.542227 12 1 0 -2.730711 2.211793 -0.068891 13 1 0 -4.053386 0.413920 -1.182272 14 1 0 -3.336617 -1.933740 -1.060444 15 16 0 2.287573 -0.110089 -0.883498 16 8 0 2.005571 1.268829 -0.865479 17 8 0 3.182864 -0.984122 -0.237362 18 1 0 -0.760450 2.919623 1.178717 19 1 0 0.888817 -0.278074 2.153017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343768 0.000000 3 C 2.485960 1.487063 0.000000 4 C 2.942172 2.485475 1.343514 0.000000 5 H 2.638862 2.187466 3.497446 4.655867 0.000000 6 H 1.080260 2.139295 3.487608 4.022040 2.443155 7 C 2.442228 1.473340 2.525480 3.778378 1.089933 8 C 3.779594 2.526413 1.473069 2.440966 3.922213 9 H 2.703604 2.772874 2.142821 1.080723 4.923417 10 C 4.218323 2.875718 2.469019 3.673839 3.442325 11 C 3.674651 2.468750 2.873122 4.215236 2.130019 12 H 4.656491 3.498178 2.187112 2.636744 5.012530 13 H 5.304239 3.962627 3.470308 4.572048 4.305684 14 H 4.573109 3.470300 3.960664 5.301777 2.493259 15 S 3.303569 3.573597 3.969559 4.035223 4.494702 16 O 3.738752 3.763959 3.605291 3.337298 5.190496 17 O 3.444790 4.153560 4.859055 4.891026 4.780854 18 H 4.022529 3.486491 2.137690 1.080544 5.611365 19 H 1.080280 2.142704 2.773575 2.704902 3.719083 6 7 8 9 10 6 H 0.000000 7 C 2.706221 0.000000 8 C 4.664829 2.832357 0.000000 9 H 3.724872 4.219678 3.452759 0.000000 10 C 4.880785 2.438990 1.346795 4.600864 0.000000 11 C 4.047579 1.346914 2.436981 4.917702 1.458093 12 H 5.613543 3.922739 1.090484 3.717457 2.130374 13 H 5.938857 3.394030 2.134015 5.560687 1.088492 14 H 4.769017 2.133876 3.392496 6.001032 2.183525 15 S 3.615971 4.291201 4.963084 3.764533 5.448662 16 O 4.376548 4.702113 4.517254 3.148616 5.267735 17 O 3.399293 4.853429 6.014382 4.382530 6.449653 18 H 5.102443 4.661929 2.701804 1.799570 4.043067 19 H 1.797133 3.453317 4.220307 2.092832 4.919745 11 12 13 14 15 11 C 0.000000 12 H 3.441388 0.000000 13 H 2.184032 2.494280 0.000000 14 H 1.089067 4.305316 2.457663 0.000000 15 S 5.139992 5.589088 6.369585 5.915110 0.000000 16 O 5.344043 4.894498 6.127168 6.231648 1.407574 17 O 5.919156 6.724034 7.430389 6.639493 1.408180 18 H 4.874954 2.437105 4.764058 5.933432 4.766795 19 H 4.600584 4.923139 6.002364 5.560742 3.347411 16 17 18 19 16 O 0.000000 17 O 2.618461 0.000000 18 H 3.815067 5.726625 0.000000 19 H 3.570906 3.387487 3.727547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5862150 0.5632420 0.5144340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3082286754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.130606470653E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169415 0.000037809 0.000190828 2 6 -0.000078868 -0.000001293 0.000110263 3 6 -0.000104464 -0.000000158 0.000062436 4 6 -0.000124921 0.000021417 0.000054268 5 1 0.000002469 0.000002786 0.000002693 6 1 -0.000013618 0.000004049 0.000019538 7 6 -0.000008170 0.000000827 0.000033465 8 6 -0.000093578 -0.000036807 0.000025698 9 1 -0.000012128 0.000003781 0.000005801 10 6 -0.000027467 -0.000042637 -0.000010259 11 6 0.000021202 -0.000031568 -0.000021475 12 1 -0.000010648 -0.000005562 0.000002999 13 1 -0.000000136 -0.000005708 -0.000002400 14 1 0.000010131 0.000000463 -0.000003307 15 16 0.000453617 0.000092449 -0.000310134 16 8 0.000401332 0.000065586 -0.000029463 17 8 -0.000210740 -0.000107531 -0.000152629 18 1 -0.000011420 0.000000813 0.000002634 19 1 -0.000023179 0.000001284 0.000019046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453617 RMS 0.000110298 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032578420 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.76922 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250974 -0.947998 1.599116 2 6 0 -0.804755 -0.551685 0.868390 3 6 0 -1.205806 0.874646 0.741475 4 6 0 -0.491945 1.880372 1.274291 5 1 0 -1.297612 -2.582923 0.223279 6 1 0 0.553857 -1.980084 1.699216 7 6 0 -1.623134 -1.545209 0.151501 8 6 0 -2.435780 1.162875 -0.016211 9 1 0 0.426323 1.740576 1.826728 10 6 0 -3.148113 0.193811 -0.622303 11 6 0 -2.723569 -1.198909 -0.543678 12 1 0 -2.738584 2.209247 -0.066592 13 1 0 -4.054682 0.409528 -1.184813 14 1 0 -3.332021 -1.936435 -1.065089 15 16 0 2.296469 -0.106762 -0.891865 16 8 0 2.023721 1.273786 -0.866832 17 8 0 3.176635 -0.993105 -0.241974 18 1 0 -0.768698 2.920617 1.180352 19 1 0 0.875708 -0.275360 2.168561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343722 0.000000 3 C 2.485917 1.487067 0.000000 4 C 2.942297 2.485459 1.343493 0.000000 5 H 2.638945 2.187465 3.497390 4.655612 0.000000 6 H 1.080259 2.139257 3.487572 4.022111 2.443306 7 C 2.442239 1.473351 2.525457 3.778207 1.089939 8 C 3.779380 2.526357 1.473092 2.441043 3.922217 9 H 2.703883 2.772801 2.142767 1.080715 4.922971 10 C 4.218083 2.875631 2.469005 3.673797 3.442327 11 C 3.674566 2.468741 2.873126 4.215107 2.130040 12 H 4.656204 3.498089 2.187131 2.636951 5.012516 13 H 5.303944 3.962525 3.470306 4.572053 4.305685 14 H 4.573057 3.470294 3.960636 5.301579 2.493323 15 S 3.331172 3.593612 3.987090 4.051690 4.504702 16 O 3.762958 3.787297 3.629850 3.358710 5.205171 17 O 3.457042 4.156830 4.864304 4.900451 4.771046 18 H 4.022596 3.486475 2.137680 1.080522 5.611122 19 H 1.080278 2.142606 2.773407 2.705065 3.719179 6 7 8 9 10 6 H 0.000000 7 C 2.706257 0.000000 8 C 4.664634 2.832356 0.000000 9 H 3.725028 4.219365 3.452795 0.000000 10 C 4.880559 2.438960 1.346793 4.600742 0.000000 11 C 4.047510 1.346906 2.437020 4.917440 1.458111 12 H 5.613264 3.922720 1.090468 3.717654 2.130377 13 H 5.938561 3.393989 2.134012 5.560618 1.088494 14 H 4.768997 2.133880 3.392509 6.000680 2.183536 15 S 3.641391 4.303606 4.977241 3.781647 5.459531 16 O 4.396905 4.720517 4.541256 3.166203 5.289046 17 O 3.409005 4.847414 6.016513 4.395083 6.446384 18 H 5.102474 4.661781 2.701959 1.799549 4.043099 19 H 1.797208 3.453297 4.219918 2.093513 4.919368 11 12 13 14 15 11 C 0.000000 12 H 3.441418 0.000000 13 H 2.184030 2.494297 0.000000 14 H 1.089049 4.305327 2.457665 0.000000 15 S 5.149252 5.603279 6.378832 5.920946 0.000000 16 O 5.362407 4.918844 6.147767 6.247303 1.407455 17 O 5.911497 6.728717 7.426189 6.627971 1.408068 18 H 4.874864 2.437492 4.764165 5.933261 4.780623 19 H 4.600433 4.922630 6.001912 5.560634 3.378342 16 17 18 19 16 O 0.000000 17 O 2.618865 0.000000 18 H 3.834139 5.736366 0.000000 19 H 3.596025 3.408827 3.727587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782988 0.5606925 0.5126101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0364184668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109316922E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163844 0.000034826 0.000180727 2 6 -0.000073041 -0.000003409 0.000105885 3 6 -0.000096106 -0.000001530 0.000056307 4 6 -0.000112415 0.000019187 0.000043727 5 1 0.000002214 0.000002540 0.000002798 6 1 -0.000013393 0.000003824 0.000018686 7 6 -0.000008415 -0.000000414 0.000033554 8 6 -0.000086613 -0.000035815 0.000022685 9 1 -0.000010898 0.000003484 0.000004735 10 6 -0.000025471 -0.000041418 -0.000009267 11 6 0.000019926 -0.000031121 -0.000018179 12 1 -0.000009827 -0.000005322 0.000002621 13 1 -0.000000092 -0.000005491 -0.000002163 14 1 0.000009588 0.000000420 -0.000002766 15 16 0.000426927 0.000092882 -0.000283185 16 8 0.000386502 0.000059379 -0.000019823 17 8 -0.000212407 -0.000093502 -0.000155726 18 1 -0.000010126 0.000000599 0.000001630 19 1 -0.000022510 0.000000884 0.000017754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426927 RMS 0.000104601 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035176695 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.03845 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241284 -0.946337 1.611979 2 6 0 -0.810295 -0.551220 0.874728 3 6 0 -1.211942 0.874699 0.745067 4 6 0 -0.499124 1.881646 1.276922 5 1 0 -1.296102 -2.582747 0.225196 6 1 0 0.544737 -1.978078 1.713902 7 6 0 -1.623783 -1.545696 0.153585 8 6 0 -2.441196 1.160926 -0.014588 9 1 0 0.418715 1.743188 1.830392 10 6 0 -3.150063 0.190850 -0.623115 11 6 0 -2.722565 -1.201014 -0.544994 12 1 0 -2.746282 2.206641 -0.064473 13 1 0 -4.055973 0.405065 -1.187265 14 1 0 -3.327503 -1.939204 -1.069506 15 16 0 2.305191 -0.103267 -0.900056 16 8 0 2.042147 1.278903 -0.867793 17 8 0 3.170011 -1.002077 -0.246919 18 1 0 -0.776452 2.921566 1.181324 19 1 0 0.862499 -0.272753 2.184147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343680 0.000000 3 C 2.485875 1.487070 0.000000 4 C 2.942440 2.485443 1.343473 0.000000 5 H 2.639045 2.187465 3.497325 4.655331 0.000000 6 H 1.080260 2.139217 3.487535 4.022197 2.443473 7 C 2.442257 1.473361 2.525426 3.778017 1.089945 8 C 3.779150 2.526294 1.473114 2.441122 3.922222 9 H 2.704205 2.772736 2.142718 1.080707 4.922495 10 C 4.217829 2.875538 2.468985 3.673746 3.442332 11 C 3.674478 2.468728 2.873121 4.214956 2.130065 12 H 4.655890 3.497991 2.187150 2.637173 5.012502 13 H 5.303628 3.962413 3.470299 4.572054 4.305689 14 H 4.573006 3.470285 3.960597 5.301353 2.493390 15 S 3.358690 3.613416 4.004131 4.067345 4.514789 16 O 3.787357 3.810796 3.654284 3.379521 5.220237 17 O 3.469301 4.159832 4.869069 4.909226 4.761048 18 H 4.022676 3.486458 2.137670 1.080501 5.610854 19 H 1.080277 2.142513 2.773248 2.705275 3.719290 6 7 8 9 10 6 H 0.000000 7 C 2.706294 0.000000 8 C 4.664420 2.832357 0.000000 9 H 3.725221 4.219032 3.452834 0.000000 10 C 4.880313 2.438931 1.346790 4.600611 0.000000 11 C 4.047432 1.346900 2.437059 4.917155 1.458130 12 H 5.612958 3.922701 1.090453 3.717863 2.130383 13 H 5.938238 3.393949 2.134011 5.560544 1.088497 14 H 4.768974 2.133884 3.392521 6.000297 2.183548 15 S 3.667000 4.315970 4.991034 3.797833 5.470192 16 O 4.417614 4.739264 4.565331 3.182969 5.310629 17 O 3.418985 4.841115 6.018156 4.406964 6.442666 18 H 5.102518 4.661614 2.702116 1.799524 4.043122 19 H 1.797285 3.453283 4.219510 2.094303 4.918974 11 12 13 14 15 11 C 0.000000 12 H 3.441449 0.000000 13 H 2.184028 2.494319 0.000000 14 H 1.089031 4.305339 2.457669 0.000000 15 S 5.158434 5.617051 6.387902 5.926771 0.000000 16 O 5.381140 4.943185 6.168689 6.263389 1.407348 17 O 5.903463 6.732881 7.421532 6.616082 1.407964 18 H 4.874750 2.437900 4.764267 5.933058 4.793567 19 H 4.600278 4.922092 6.001435 5.560524 3.409163 16 17 18 19 16 O 0.000000 17 O 2.619243 0.000000 18 H 3.852496 5.745383 0.000000 19 H 3.621263 3.430249 3.727665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705667 0.5582091 0.5108110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7704337942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131585217289E-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 -0.000157002 0.000032512 0.000169640 2 6 -0.000067176 -0.000004893 0.000100897 3 6 -0.000088208 -0.000002488 0.000050476 4 6 -0.000101237 0.000017266 0.000034255 5 1 0.000002002 0.000002328 0.000002869 6 1 -0.000013014 0.000003680 0.000017701 7 6 -0.000008366 -0.000001480 0.000033351 8 6 -0.000080194 -0.000034801 0.000019878 9 1 -0.000009803 0.000003230 0.000003769 10 6 -0.000023782 -0.000040371 -0.000008163 11 6 0.000018626 -0.000030714 -0.000014933 12 1 -0.000009073 -0.000005103 0.000002268 13 1 -0.000000079 -0.000005309 -0.000001914 14 1 0.000009030 0.000000344 -0.000002239 15 16 0.000399476 0.000092853 -0.000255436 16 8 0.000372822 0.000052103 -0.000010922 17 8 -0.000213345 -0.000080124 -0.000158652 18 1 -0.000008995 0.000000379 0.000000769 19 1 -0.000021681 0.000000590 0.000016385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399476 RMS 0.000098971 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038023309 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.30768 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231587 -0.944733 1.624795 2 6 0 -0.815795 -0.550825 0.881024 3 6 0 -1.217920 0.874694 0.748450 4 6 0 -0.505969 1.882877 1.279074 5 1 0 -1.294642 -2.582657 0.227292 6 1 0 0.535529 -1.976141 1.728646 7 6 0 -1.624451 -1.546267 0.155774 8 6 0 -2.446508 1.158907 -0.013075 9 1 0 0.411500 1.745766 1.833474 10 6 0 -3.151998 0.187802 -0.623877 11 6 0 -2.721594 -1.203209 -0.546159 12 1 0 -2.753835 2.203970 -0.062537 13 1 0 -4.057282 0.400502 -1.189606 14 1 0 -3.323070 -1.942073 -1.073660 15 16 0 2.313700 -0.099616 -0.908025 16 8 0 2.060916 1.284177 -0.868348 17 8 0 3.162981 -1.011065 -0.252226 18 1 0 -0.783775 2.922482 1.181671 19 1 0 0.849268 -0.270199 2.199661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343640 0.000000 3 C 2.485833 1.487072 0.000000 4 C 2.942599 2.485426 1.343453 0.000000 5 H 2.639164 2.187465 3.497252 4.655024 0.000000 6 H 1.080263 2.139174 3.487496 4.022295 2.443656 7 C 2.442282 1.473369 2.525388 3.777808 1.089951 8 C 3.778903 2.526226 1.473135 2.441203 3.922228 9 H 2.704570 2.772678 2.142674 1.080699 4.921991 10 C 4.217560 2.875437 2.468960 3.673686 3.442340 11 C 3.674388 2.468709 2.873105 4.214783 2.130093 12 H 4.655552 3.497885 2.187169 2.637408 5.012489 13 H 5.303292 3.962293 3.470288 4.572050 4.305696 14 H 4.572957 3.470272 3.960546 5.301100 2.493460 15 S 3.385941 3.632909 4.020638 4.082183 4.524884 16 O 3.811856 3.834449 3.678651 3.399818 5.235705 17 O 3.481476 4.162539 4.873369 4.917415 4.750815 18 H 4.022769 3.486441 2.137661 1.080482 5.610560 19 H 1.080275 2.142426 2.773095 2.705529 3.719416 6 7 8 9 10 6 H 0.000000 7 C 2.706332 0.000000 8 C 4.664189 2.832358 0.000000 9 H 3.725448 4.218680 3.452877 0.000000 10 C 4.880048 2.438904 1.346788 4.600472 0.000000 11 C 4.047346 1.346894 2.437097 4.916848 1.458150 12 H 5.612626 3.922683 1.090437 3.718085 2.130392 13 H 5.937890 3.393910 2.134010 5.560465 1.088499 14 H 4.768949 2.133888 3.392532 5.999884 2.183561 15 S 3.692597 4.328222 5.004438 3.813086 5.480621 16 O 4.438565 4.758379 4.589559 3.198981 5.332567 17 O 3.429100 4.834502 6.019330 4.418247 6.438506 18 H 5.102573 4.661429 2.702276 1.799497 4.043137 19 H 1.797365 3.453275 4.219086 2.095197 4.918563 11 12 13 14 15 11 C 0.000000 12 H 3.441482 0.000000 13 H 2.184027 2.494345 0.000000 14 H 1.089014 4.305353 2.457675 0.000000 15 S 5.167500 5.630388 6.396782 5.932560 0.000000 16 O 5.400305 4.967613 6.190027 6.279980 1.407252 17 O 5.895043 6.736552 7.416427 6.603816 1.407866 18 H 4.874614 2.438329 4.764366 5.932827 4.805649 19 H 4.600118 4.921524 6.000933 5.560413 3.439676 16 17 18 19 16 O 0.000000 17 O 2.619597 0.000000 18 H 3.870257 5.753758 0.000000 19 H 3.646485 3.451651 3.727780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630456 0.5557952 0.5090359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5105603588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.132034557701E-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 -0.000148960 0.000030780 0.000157764 2 6 -0.000061321 -0.000005782 0.000095345 3 6 -0.000080752 -0.000003062 0.000044897 4 6 -0.000091273 0.000015647 0.000025768 5 1 0.000001831 0.000002150 0.000002903 6 1 -0.000012494 0.000003605 0.000016612 7 6 -0.000008041 -0.000002380 0.000032872 8 6 -0.000074273 -0.000033762 0.000017259 9 1 -0.000008833 0.000003017 0.000002894 10 6 -0.000022368 -0.000039469 -0.000006959 11 6 0.000017302 -0.000030326 -0.000011763 12 1 -0.000008376 -0.000004905 0.000001937 13 1 -0.000000095 -0.000005159 -0.000001655 14 1 0.000008455 0.000000236 -0.000001727 15 16 0.000371494 0.000092539 -0.000227203 16 8 0.000360041 0.000043578 -0.000002566 17 8 -0.000213622 -0.000067262 -0.000161381 18 1 -0.000008014 0.000000164 0.000000037 19 1 -0.000020700 0.000000393 0.000014963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371494 RMS 0.000093440 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041189792 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.57691 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221954 -0.943142 1.637480 2 6 0 -0.821225 -0.550476 0.887240 3 6 0 -1.223747 0.874645 0.751616 4 6 0 -0.512516 1.884086 1.280759 5 1 0 -1.293203 -2.582644 0.229559 6 1 0 0.526328 -1.974223 1.743347 7 6 0 -1.625117 -1.546918 0.158062 8 6 0 -2.451734 1.156815 -0.011675 9 1 0 0.404647 1.748344 1.835988 10 6 0 -3.153932 0.184650 -0.624576 11 6 0 -2.720659 -1.205508 -0.547158 12 1 0 -2.761271 2.201225 -0.060789 13 1 0 -4.058636 0.395807 -1.191814 14 1 0 -3.318732 -1.945065 -1.077514 15 16 0 2.321956 -0.095821 -0.915728 16 8 0 2.080089 1.289599 -0.868468 17 8 0 3.155531 -1.020096 -0.257928 18 1 0 -0.790731 2.923380 1.181428 19 1 0 0.836099 -0.267643 2.214990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343603 0.000000 3 C 2.485791 1.487074 0.000000 4 C 2.942773 2.485408 1.343434 0.000000 5 H 2.639301 2.187467 3.497172 4.654693 0.000000 6 H 1.080268 2.139129 3.487455 4.022404 2.443854 7 C 2.442314 1.473377 2.525345 3.777581 1.089958 8 C 3.778643 2.526153 1.473154 2.441286 3.922236 9 H 2.704974 2.772627 2.142635 1.080691 4.921460 10 C 4.217277 2.875330 2.468929 3.673618 3.442350 11 C 3.674296 2.468687 2.873080 4.214590 2.130123 12 H 4.655190 3.497770 2.187189 2.637656 5.012477 13 H 5.302937 3.962165 3.470274 4.572042 4.305705 14 H 4.572909 3.470256 3.960485 5.300821 2.493535 15 S 3.412746 3.651984 4.036564 4.096195 4.534902 16 O 3.836350 3.858239 3.702998 3.419678 5.251574 17 O 3.493476 4.164918 4.877223 4.925079 4.740299 18 H 4.022873 3.486424 2.137652 1.080464 5.610243 19 H 1.080274 2.142344 2.772950 2.705825 3.719555 6 7 8 9 10 6 H 0.000000 7 C 2.706370 0.000000 8 C 4.663942 2.832362 0.000000 9 H 3.725707 4.218309 3.452923 0.000000 10 C 4.879766 2.438878 1.346787 4.600327 0.000000 11 C 4.047254 1.346888 2.437135 4.916520 1.458169 12 H 5.612270 3.922667 1.090421 3.718319 2.130402 13 H 5.937518 3.393871 2.134009 5.560381 1.088501 14 H 4.768920 2.133893 3.392544 5.999443 2.183574 15 S 3.717977 4.340287 5.017422 3.827396 5.490791 16 O 4.459629 4.777881 4.614017 3.214287 5.354939 17 O 3.439211 4.827545 6.020050 4.429008 6.433908 18 H 5.102638 4.661227 2.702439 1.799468 4.043144 19 H 1.797448 3.453272 4.218645 2.096186 4.918136 11 12 13 14 15 11 C 0.000000 12 H 3.441516 0.000000 13 H 2.184027 2.494375 0.000000 14 H 1.088997 4.305370 2.457683 0.000000 15 S 5.176409 5.643273 6.405457 5.938286 0.000000 16 O 5.419962 4.992211 6.211873 6.297144 1.407167 17 O 5.886225 6.739757 7.410880 6.591159 1.407776 18 H 4.874458 2.438778 4.764463 5.932568 4.816893 19 H 4.599954 4.920930 6.000410 5.560301 3.469680 16 17 18 19 16 O 0.000000 17 O 2.619928 0.000000 18 H 3.887535 5.761574 0.000000 19 H 3.671543 3.472934 3.727929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557643 0.5534548 0.5072844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2571680583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.132457783776E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139867 0.000029543 0.000145356 2 6 -0.000055543 -0.000006129 0.000089286 3 6 -0.000073731 -0.000003291 0.000039569 4 6 -0.000082412 0.000014317 0.000018168 5 1 0.000001697 0.000002003 0.000002907 6 1 -0.000011846 0.000003581 0.000015445 7 6 -0.000007459 -0.000003121 0.000032138 8 6 -0.000068810 -0.000032692 0.000014825 9 1 -0.000007979 0.000002844 0.000002103 10 6 -0.000021207 -0.000038685 -0.000005672 11 6 0.000015968 -0.000029937 -0.000008692 12 1 -0.000007736 -0.000004726 0.000001626 13 1 -0.000000131 -0.000005036 -0.000001389 14 1 0.000007866 0.000000099 -0.000001241 15 16 0.000343291 0.000092201 -0.000198930 16 8 0.000347925 0.000033622 0.000005412 17 8 -0.000213273 -0.000054839 -0.000163852 18 1 -0.000007166 -0.000000037 -0.000000582 19 1 -0.000019586 0.000000284 0.000013524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347925 RMS 0.000088067 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044746530 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.84614 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212459 -0.941521 1.649948 2 6 0 -0.826553 -0.550152 0.893337 3 6 0 -1.229431 0.874565 0.754548 4 6 0 -0.518797 1.885295 1.281985 5 1 0 -1.291749 -2.582696 0.231988 6 1 0 0.517234 -1.972274 1.757906 7 6 0 -1.625762 -1.547640 0.160437 8 6 0 -2.456892 1.154645 -0.010390 9 1 0 0.398124 1.750957 1.837939 10 6 0 -3.155885 0.181377 -0.625199 11 6 0 -2.719763 -1.207921 -0.547974 12 1 0 -2.768619 2.198399 -0.059234 13 1 0 -4.060065 0.390952 -1.193862 14 1 0 -3.314497 -1.948205 -1.081031 15 16 0 2.329917 -0.091892 -0.923122 16 8 0 2.099716 1.295153 -0.868113 17 8 0 3.147651 -1.029195 -0.264053 18 1 0 -0.797381 2.924275 1.180623 19 1 0 0.823080 -0.265027 2.230020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343568 0.000000 3 C 2.485750 1.487074 0.000000 4 C 2.942961 2.485390 1.343415 0.000000 5 H 2.639452 2.187470 3.497085 4.654341 0.000000 6 H 1.080275 2.139082 3.487413 4.022523 2.444067 7 C 2.442351 1.473384 2.525297 3.777338 1.089965 8 C 3.778368 2.526076 1.473172 2.441372 3.922246 9 H 2.705411 2.772582 2.142600 1.080683 4.920904 10 C 4.216982 2.875217 2.468894 3.673543 3.442364 11 C 3.674201 2.468660 2.873047 4.214378 2.130157 12 H 4.654807 3.497649 2.187209 2.637916 5.012467 13 H 5.302566 3.962029 3.470256 4.572030 4.305717 14 H 4.572863 3.470237 3.960414 5.300519 2.493612 15 S 3.438922 3.670535 4.051860 4.109371 4.544760 16 O 3.860710 3.882127 3.727351 3.439157 5.267824 17 O 3.505202 4.166933 4.880645 4.932274 4.729450 18 H 4.022987 3.486407 2.137644 1.080446 5.609905 19 H 1.080271 2.142267 2.772812 2.706157 3.719708 6 7 8 9 10 6 H 0.000000 7 C 2.706409 0.000000 8 C 4.663680 2.832367 0.000000 9 H 3.725995 4.217923 3.452974 0.000000 10 C 4.879467 2.438853 1.346785 4.600175 0.000000 11 C 4.047155 1.346883 2.437173 4.916173 1.458189 12 H 5.611893 3.922651 1.090405 3.718566 2.130415 13 H 5.937124 3.393833 2.134009 5.560295 1.088504 14 H 4.768889 2.133898 3.392556 5.998978 2.183589 15 S 3.742935 4.352091 5.029957 3.840751 5.500678 16 O 4.480659 4.797767 4.638762 3.228915 5.377811 17 O 3.449176 4.820213 6.020333 4.439314 6.428879 18 H 5.102711 4.661011 2.702606 1.799437 4.043145 19 H 1.797533 3.453274 4.218189 2.097261 4.917694 11 12 13 14 15 11 C 0.000000 12 H 3.441551 0.000000 13 H 2.184028 2.494409 0.000000 14 H 1.088980 4.305389 2.457694 0.000000 15 S 5.185125 5.655688 6.413915 5.943924 0.000000 16 O 5.440151 5.017054 6.234308 6.314935 1.407093 17 O 5.876998 6.742520 7.404900 6.578099 1.407692 18 H 4.874284 2.439246 4.764558 5.932286 4.827318 19 H 4.599787 4.920310 5.999865 5.560188 3.498976 16 17 18 19 16 O 0.000000 17 O 2.620238 0.000000 18 H 3.904425 5.768908 0.000000 19 H 3.696267 3.493993 3.728107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487533 0.5511929 0.5055571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0107384056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132855507270E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-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=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129948 0.000028728 0.000132702 2 6 -0.000049909 -0.000006004 0.000082860 3 6 -0.000067137 -0.000003221 0.000034485 4 6 -0.000074545 0.000013269 0.000011364 5 1 0.000001596 0.000001891 0.000002879 6 1 -0.000011087 0.000003603 0.000014224 7 6 -0.000006645 -0.000003707 0.000031177 8 6 -0.000063787 -0.000031601 0.000012580 9 1 -0.000007226 0.000002706 0.000001385 10 6 -0.000020257 -0.000038004 -0.000004337 11 6 0.000014640 -0.000029526 -0.000005768 12 1 -0.000007151 -0.000004566 0.000001343 13 1 -0.000000188 -0.000004937 -0.000001115 14 1 0.000007268 -0.000000060 -0.000000787 15 16 0.000315339 0.000092020 -0.000171022 16 8 0.000336255 0.000022094 0.000013132 17 8 -0.000212418 -0.000042717 -0.000166085 18 1 -0.000006441 -0.000000215 -0.000001104 19 1 -0.000018358 0.000000248 0.000012087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336255 RMS 0.000082933 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048813537 at pt 381 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 12.11536 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594647 -1.039081 1.109795 2 6 0 -0.632325 -0.603963 0.661540 3 6 0 -0.931696 0.813450 0.528669 4 6 0 0.011588 1.761412 0.853689 5 1 0 -1.384153 -2.612413 0.255952 6 1 0 0.849723 -2.091195 1.130287 7 6 0 -1.612122 -1.553256 0.144177 8 6 0 -2.175220 1.198022 -0.124561 9 1 0 0.818418 1.591924 1.558685 10 6 0 -3.057747 0.272071 -0.573721 11 6 0 -2.766540 -1.137333 -0.432169 12 1 0 -2.372816 2.265464 -0.228870 13 1 0 -3.994848 0.555224 -1.047576 14 1 0 -3.505052 -1.847728 -0.804337 15 16 0 1.930269 -0.169363 -0.579456 16 8 0 1.399427 1.190567 -0.523205 17 8 0 3.206382 -0.647420 -0.148301 18 1 0 -0.093737 2.799125 0.557663 19 1 0 1.197597 -0.470453 1.810982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376852 0.000000 3 C 2.469677 1.454764 0.000000 4 C 2.871988 2.458973 1.376247 0.000000 5 H 2.668346 2.182572 3.466357 4.629874 0.000000 6 H 1.082787 2.151290 3.460110 3.952412 2.454859 7 C 2.463052 1.459049 2.492410 3.758573 1.089164 8 C 3.768346 2.499126 1.456350 2.460998 3.910242 9 H 2.678389 2.780548 2.174823 1.084767 4.921878 10 C 4.230051 2.859367 2.455290 3.698169 3.436499 11 C 3.699309 2.456737 2.845244 4.215940 2.135501 12 H 4.638737 3.472139 2.181521 2.666718 5.000619 13 H 5.315969 3.946056 3.454581 4.595784 4.306836 14 H 4.596232 3.456632 3.934582 5.304876 2.491419 15 S 2.322470 2.880249 3.222531 3.076221 4.201404 16 O 2.878488 2.958374 2.585110 2.036615 4.776826 17 O 2.925297 3.923443 4.440284 4.124702 5.009754 18 H 3.938343 3.447010 2.155440 1.084238 5.571440 19 H 1.085610 2.165100 2.797610 2.702638 3.697505 6 7 8 9 10 6 H 0.000000 7 C 2.706007 0.000000 8 C 4.641538 2.821140 0.000000 9 H 3.708082 4.219066 3.456926 0.000000 10 C 4.874115 2.436602 1.355723 4.616690 0.000000 11 C 4.053206 1.355672 2.428614 4.925877 1.446119 12 H 5.586819 3.911577 1.090576 3.719271 2.135806 13 H 5.934349 3.397550 2.139204 5.570895 1.087599 14 H 4.771385 2.137657 3.392218 6.008949 2.178719 15 S 2.790025 3.871349 4.351058 2.984962 5.007515 16 O 3.715666 4.128365 3.596814 2.198392 4.551109 17 O 3.045179 4.911626 5.689276 3.691997 6.345531 18 H 5.013307 4.628140 2.713214 1.814223 4.056031 19 H 1.791972 3.441689 4.231551 2.112068 4.934177 11 12 13 14 15 11 C 0.000000 12 H 3.431527 0.000000 13 H 2.179958 2.495233 0.000000 14 H 1.090216 4.304819 2.464395 0.000000 15 S 4.797778 4.956595 5.987585 5.692995 0.000000 16 O 4.773122 3.933428 5.456815 5.776174 1.460947 17 O 5.999699 6.294349 7.356138 6.849414 1.429300 18 H 4.859974 2.469338 4.778133 5.923289 3.768496 19 H 4.603351 4.939037 6.015385 5.554430 2.518265 16 17 18 19 16 O 0.000000 17 O 2.604580 0.000000 18 H 2.446482 4.823675 0.000000 19 H 2.871960 2.811640 3.732089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252694 0.6934958 0.5933490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6680122120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= 0.021076 -0.003765 -0.017990 Rot= 0.999996 -0.000244 -0.001392 0.002336 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392347987764E-02 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-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 0.001694470 0.000532604 -0.001634258 2 6 -0.000441437 0.000337851 -0.000525191 3 6 -0.000235571 -0.000747441 -0.000496273 4 6 0.002602403 -0.000548681 -0.001915790 5 1 0.000003888 0.000008733 0.000010255 6 1 0.000046493 0.000019614 -0.000086733 7 6 0.000265058 0.000150361 0.000259001 8 6 0.000480043 -0.000002310 0.000210047 9 1 -0.000187596 0.000057100 0.000054736 10 6 -0.000014834 -0.000251066 0.000087862 11 6 -0.000158727 0.000280163 0.000023169 12 1 0.000025616 -0.000005884 0.000006063 13 1 0.000005916 0.000011800 0.000018458 14 1 0.000004988 0.000003099 0.000008732 15 16 -0.001711746 -0.001069038 0.001851428 16 8 -0.002287616 0.001037186 0.002074690 17 8 -0.000128920 0.000378052 0.000184269 18 1 0.000154932 -0.000075321 -0.000174072 19 1 -0.000117359 -0.000116822 0.000043607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002602403 RMS 0.000806491 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 = 0.000003564 at pt 44 Maximum DWI gradient std dev = 0.069638102 at pt 42 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.26917 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605542 -1.034551 1.096281 2 6 0 -0.633453 -0.602261 0.658383 3 6 0 -0.931373 0.809684 0.525471 4 6 0 0.029016 1.755753 0.838021 5 1 0 -1.383704 -2.611332 0.257129 6 1 0 0.855541 -2.088057 1.119525 7 6 0 -1.611067 -1.552129 0.145628 8 6 0 -2.172551 1.197539 -0.123397 9 1 0 0.814792 1.591262 1.568522 10 6 0 -3.057609 0.271085 -0.572919 11 6 0 -2.767124 -1.135909 -0.431767 12 1 0 -2.370486 2.264827 -0.227779 13 1 0 -3.994427 0.556451 -1.045842 14 1 0 -3.504566 -1.847684 -0.803591 15 16 0 1.924845 -0.171651 -0.573949 16 8 0 1.386528 1.195075 -0.510777 17 8 0 3.205790 -0.645352 -0.147216 18 1 0 -0.075728 2.792278 0.535843 19 1 0 1.193217 -0.474442 1.817475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383378 0.000000 3 C 2.467617 1.449141 0.000000 4 C 2.860923 2.455885 1.383865 0.000000 5 H 2.673483 2.181799 3.461208 4.626516 0.000000 6 H 1.083012 2.153449 3.455845 3.941734 2.455965 7 C 2.466776 1.456330 2.486851 3.756510 1.089054 8 C 3.766649 2.493850 1.453267 2.466339 3.908271 9 H 2.676134 2.781603 2.178971 1.085419 4.920868 10 C 4.231972 2.855761 2.453045 3.704355 3.435007 11 C 3.704063 2.454743 2.841060 4.218113 2.136657 12 H 4.636353 3.467386 2.180797 2.674453 4.998580 13 H 5.317865 3.942480 3.451877 4.601670 4.306792 14 H 4.600400 3.454235 3.930564 5.307151 2.491253 15 S 2.296699 2.872099 3.213988 3.050035 4.193952 16 O 2.857238 2.945790 2.568074 1.994105 4.769969 17 O 2.908445 3.923089 4.436863 4.102181 5.009194 18 H 3.927192 3.442233 2.159378 1.084742 5.566640 19 H 1.085912 2.167153 2.798595 2.699715 3.693441 6 7 8 9 10 6 H 0.000000 7 C 2.705522 0.000000 8 C 4.637817 2.819276 0.000000 9 H 3.706839 4.217859 3.455695 0.000000 10 C 4.872645 2.435756 1.357835 4.617806 0.000000 11 C 4.054233 1.357606 2.427672 4.926332 1.443586 12 H 5.583017 3.909642 1.090493 3.718385 2.136882 13 H 5.933332 3.397958 2.140358 5.570846 1.087528 14 H 4.771446 2.138623 3.392685 6.009170 2.177651 15 S 2.771981 3.863442 4.343539 2.988355 5.002086 16 O 3.703889 4.118686 3.580100 2.192563 4.539601 17 O 3.034749 4.910205 5.685364 3.696360 6.344387 18 H 5.002561 4.624219 2.715594 1.817111 4.059233 19 H 1.790227 3.438094 4.229763 2.114785 4.933489 11 12 13 14 15 11 C 0.000000 12 H 3.429860 0.000000 13 H 2.178863 2.494987 0.000000 14 H 1.090273 4.304700 2.465464 0.000000 15 S 4.792138 4.950366 5.982525 5.686856 0.000000 16 O 4.763671 3.916582 5.445073 5.767749 1.470277 17 O 5.999777 6.290507 7.354929 6.848745 1.430844 18 H 4.859067 2.475325 4.780884 5.922859 3.744169 19 H 4.602275 4.938283 6.014397 5.552022 2.519101 16 17 18 19 16 O 0.000000 17 O 2.613247 0.000000 18 H 2.405133 4.801274 0.000000 19 H 2.871483 2.817742 3.731522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384280 0.6958850 0.5946037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9849651318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= 0.000205 -0.000078 -0.000121 Rot= 1.000000 0.000031 -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) = -0.464282413503E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-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 0.003885921 0.001428884 -0.004110579 2 6 -0.000802458 0.000661451 -0.001170579 3 6 -0.000318458 -0.001527463 -0.001143134 4 6 0.006151904 -0.001624077 -0.004907931 5 1 0.000011797 0.000025495 0.000026085 6 1 0.000134300 0.000072358 -0.000245641 7 6 0.000512774 0.000377634 0.000574362 8 6 0.001004309 -0.000076752 0.000498571 9 1 -0.000297313 0.000064434 0.000183741 10 6 -0.000019122 -0.000513340 0.000222523 11 6 -0.000318172 0.000585840 0.000061347 12 1 0.000060127 -0.000016136 0.000024214 13 1 0.000012195 0.000030958 0.000040099 14 1 0.000016064 0.000003604 0.000015985 15 16 -0.004311823 -0.002398813 0.004555431 16 8 -0.005687016 0.002444051 0.005280452 17 8 -0.000241827 0.000822093 0.000459732 18 1 0.000425647 -0.000160647 -0.000502424 19 1 -0.000218849 -0.000199573 0.000137745 ------------------------------------------------------------------- Cartesian Forces: Max 0.006151904 RMS 0.001967237 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 = 0.000005260 at pt 68 Maximum DWI gradient std dev = 0.038637150 at pt 20 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 0.53828 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616667 -1.029965 1.083370 2 6 0 -0.635233 -0.600438 0.655095 3 6 0 -0.931701 0.805575 0.522229 4 6 0 0.047029 1.750263 0.822444 5 1 0 -1.383197 -2.610253 0.258054 6 1 0 0.860381 -2.085117 1.110431 7 6 0 -1.609881 -1.550958 0.147213 8 6 0 -2.169896 1.197104 -0.121963 9 1 0 0.809559 1.591765 1.579416 10 6 0 -3.057600 0.269773 -0.572215 11 6 0 -2.767898 -1.134329 -0.431523 12 1 0 -2.368345 2.264153 -0.226794 13 1 0 -3.993918 0.557618 -1.044502 14 1 0 -3.503944 -1.847727 -0.803153 15 16 0 1.919846 -0.174289 -0.568786 16 8 0 1.373414 1.200670 -0.498528 17 8 0 3.205454 -0.643658 -0.146120 18 1 0 -0.059758 2.786133 0.516518 19 1 0 1.187455 -0.479230 1.825426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391102 0.000000 3 C 2.466076 1.443059 0.000000 4 C 2.849954 2.453423 1.393010 0.000000 5 H 2.679162 2.180928 3.455651 4.623655 0.000000 6 H 1.083270 2.156030 3.451614 3.931236 2.456819 7 C 2.470898 1.453056 2.480688 3.754910 1.088935 8 C 3.765315 2.488005 1.449622 2.472377 3.906312 9 H 2.675208 2.783442 2.183512 1.086085 4.920481 10 C 4.234444 2.851565 2.450375 3.711556 3.433296 11 C 3.709592 2.452354 2.836281 4.221033 2.138052 12 H 4.634441 3.462267 2.180007 2.683098 4.996542 13 H 5.320315 3.938336 3.448666 4.608377 4.306730 14 H 4.605121 3.451336 3.925950 5.310133 2.491019 15 S 2.271580 2.864946 3.206519 3.024378 4.186608 16 O 2.837393 2.934195 2.551783 1.950978 4.763870 17 O 2.891833 3.923607 4.434300 4.079782 5.008650 18 H 3.916820 3.437912 2.164007 1.085366 5.562309 19 H 1.086165 2.169460 2.799977 2.697626 3.688653 6 7 8 9 10 6 H 0.000000 7 C 2.704684 0.000000 8 C 4.634042 2.817430 0.000000 9 H 3.707019 4.216824 3.453636 0.000000 10 C 4.871076 2.434856 1.360400 4.618669 0.000000 11 C 4.055371 1.359970 2.426729 4.926831 1.440564 12 H 5.579337 3.907712 1.090397 3.716662 2.138210 13 H 5.932285 3.398515 2.141746 5.570260 1.087474 14 H 4.771320 2.139799 3.393332 6.009414 2.176319 15 S 2.755631 3.855755 4.336630 2.994404 4.997217 16 O 3.694367 4.109560 3.563265 2.188318 4.528342 17 O 3.025904 4.908838 5.681846 3.703364 6.343639 18 H 4.992841 4.620565 2.717601 1.819884 4.062569 19 H 1.788034 3.433670 4.227792 2.119516 4.932563 11 12 13 14 15 11 C 0.000000 12 H 3.428008 0.000000 13 H 2.177511 2.494673 0.000000 14 H 1.090325 4.304571 2.466579 0.000000 15 S 4.787010 4.944850 5.977842 5.680917 0.000000 16 O 4.754701 3.899435 5.433217 5.759700 1.481228 17 O 6.000263 6.287218 7.353986 6.848174 1.432390 18 H 4.858274 2.480836 4.783375 5.922551 3.723011 19 H 4.600847 4.937760 6.013166 5.549003 2.522229 16 17 18 19 16 O 0.000000 17 O 2.623377 0.000000 18 H 2.366007 4.781648 0.000000 19 H 2.873570 2.826013 3.732476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507619 0.6981036 0.5957328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2732862195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= 0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610312868906E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-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 0.006851964 0.002699415 -0.007307369 2 6 -0.001424370 0.001082543 -0.002068569 3 6 -0.000578995 -0.002604048 -0.002013171 4 6 0.011129845 -0.003100969 -0.009032940 5 1 0.000025049 0.000049209 0.000039402 6 1 0.000221438 0.000136192 -0.000413557 7 6 0.000862702 0.000708515 0.001040103 8 6 0.001679358 -0.000181557 0.000980534 9 1 -0.000465618 0.000104482 0.000413820 10 6 -0.000062482 -0.000962070 0.000376526 11 6 -0.000591300 0.001037980 0.000069453 12 1 0.000103023 -0.000032901 0.000044878 13 1 0.000024847 0.000056047 0.000055679 14 1 0.000035634 0.000000470 0.000016122 15 16 -0.007479871 -0.004547605 0.007882227 16 8 -0.010444690 0.004916878 0.009591175 17 8 -0.000234422 0.001238690 0.000861086 18 1 0.000732655 -0.000277698 -0.000868282 19 1 -0.000384768 -0.000323575 0.000332884 ------------------------------------------------------------------- Cartesian Forces: Max 0.011129845 RMS 0.003551019 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 = 0.000005499 at pt 68 Maximum DWI gradient std dev = 0.016237269 at pt 11 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.80745 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627908 -1.025390 1.071066 2 6 0 -0.637516 -0.598654 0.651691 3 6 0 -0.932561 0.801311 0.518920 4 6 0 0.065496 1.744924 0.806969 5 1 0 -1.382676 -2.609216 0.258759 6 1 0 0.864541 -2.082364 1.102531 7 6 0 -1.608574 -1.549766 0.148915 8 6 0 -2.167253 1.196735 -0.120297 9 1 0 0.803010 1.593271 1.590710 10 6 0 -3.057701 0.268182 -0.571587 11 6 0 -2.768848 -1.132625 -0.431405 12 1 0 -2.366369 2.263473 -0.225916 13 1 0 -3.993331 0.558744 -1.043510 14 1 0 -3.503213 -1.847845 -0.802962 15 16 0 1.915208 -0.177219 -0.563928 16 8 0 1.360158 1.207181 -0.486424 17 8 0 3.205316 -0.642249 -0.145008 18 1 0 -0.045489 2.780627 0.499387 19 1 0 1.180656 -0.484622 1.834230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399742 0.000000 3 C 2.465111 1.436865 0.000000 4 C 2.839137 2.451672 1.403387 0.000000 5 H 2.685293 2.179913 3.449925 4.621285 0.000000 6 H 1.083596 2.158896 3.447574 3.920965 2.457541 7 C 2.475315 1.449259 2.474159 3.753735 1.088820 8 C 3.764321 2.481830 1.445483 2.479012 3.904422 9 H 2.675458 2.785929 2.188182 1.086819 4.920591 10 C 4.237376 2.846947 2.447376 3.719616 3.431414 11 C 3.715760 2.449653 2.831109 4.224614 2.139655 12 H 4.632978 3.457007 2.179106 2.692529 4.994563 13 H 5.323229 3.933799 3.445046 4.615775 4.306668 14 H 4.610268 3.448001 3.920924 5.313713 2.490705 15 S 2.247163 2.858625 3.199980 2.999238 4.179409 16 O 2.818925 2.923533 2.536141 1.907402 4.758500 17 O 2.875528 3.924791 4.432459 4.057502 5.008159 18 H 3.907179 3.434128 2.169095 1.086096 5.558452 19 H 1.086453 2.171900 2.801670 2.696243 3.683298 6 7 8 9 10 6 H 0.000000 7 C 2.703579 0.000000 8 C 4.630289 2.815647 0.000000 9 H 3.708423 4.215826 3.450688 0.000000 10 C 4.869468 2.433933 1.363367 4.619142 0.000000 11 C 4.056659 1.362724 2.425824 4.927233 1.437132 12 H 5.575828 3.905835 1.090290 3.714063 2.139769 13 H 5.931262 3.399230 2.143343 5.569044 1.087447 14 H 4.771077 2.141163 3.394155 6.009533 2.174762 15 S 2.740541 3.848255 4.330247 3.002347 4.992821 16 O 3.686668 4.100949 3.546376 2.184940 4.517349 17 O 3.018197 4.907495 5.678641 3.712322 6.343203 18 H 4.984037 4.617182 2.719302 1.822293 4.066053 19 H 1.785523 3.428501 4.225593 2.125925 4.931363 11 12 13 14 15 11 C 0.000000 12 H 3.426032 0.000000 13 H 2.175950 2.494307 0.000000 14 H 1.090360 4.304455 2.467742 0.000000 15 S 4.782337 4.939953 5.973481 5.675157 0.000000 16 O 4.746200 3.882090 5.421316 5.752022 1.493536 17 O 6.001094 6.284380 7.353244 6.847680 1.433919 18 H 4.857634 2.485960 4.785683 5.922392 3.704569 19 H 4.599087 4.937369 6.011667 5.545429 2.526901 16 17 18 19 16 O 0.000000 17 O 2.634684 0.000000 18 H 2.328820 4.764353 0.000000 19 H 2.877473 2.835750 3.734580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623088 0.7001737 0.5967465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5377423234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= 0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000017 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.851753296843E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.33D-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=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.53D-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 0.010454148 0.004218331 -0.010953152 2 6 -0.002307273 0.001479759 -0.003212928 3 6 -0.001052449 -0.003862689 -0.003118409 4 6 0.017350100 -0.004865021 -0.014062996 5 1 0.000040227 0.000075429 0.000046792 6 1 0.000306721 0.000203501 -0.000582590 7 6 0.001322407 0.001101826 0.001652467 8 6 0.002479000 -0.000269453 0.001654760 9 1 -0.000708122 0.000194406 0.000707208 10 6 -0.000151241 -0.001612491 0.000546744 11 6 -0.000995858 0.001632213 0.000043171 12 1 0.000150421 -0.000052974 0.000063759 13 1 0.000044269 0.000086268 0.000062490 14 1 0.000063248 -0.000006396 0.000008785 15 16 -0.010978758 -0.007583480 0.011611130 16 8 -0.016334411 0.008537436 0.014784050 17 8 -0.000105362 0.001617783 0.001371038 18 1 0.001037756 -0.000401155 -0.001223477 19 1 -0.000614823 -0.000493293 0.000601157 ------------------------------------------------------------------- Cartesian Forces: Max 0.017350100 RMS 0.005485645 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 = 0.000003986 at pt 69 Maximum DWI gradient std dev = 0.008382351 at pt 15 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.07665 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639139 -1.020860 1.059284 2 6 0 -0.640068 -0.597077 0.648190 3 6 0 -0.933753 0.797128 0.515526 4 6 0 0.084269 1.739656 0.791547 5 1 0 -1.382180 -2.608252 0.259280 6 1 0 0.868314 -2.079774 1.095327 7 6 0 -1.607177 -1.548585 0.150710 8 6 0 -2.164637 1.196445 -0.118452 9 1 0 0.795422 1.595636 1.601805 10 6 0 -3.057881 0.266390 -0.571001 11 6 0 -2.769943 -1.130843 -0.431370 12 1 0 -2.364522 2.262811 -0.225142 13 1 0 -3.992680 0.559852 -1.042799 14 1 0 -3.502397 -1.848022 -0.802948 15 16 0 1.910827 -0.180402 -0.559300 16 8 0 1.346808 1.214460 -0.474404 17 8 0 3.205327 -0.641029 -0.143875 18 1 0 -0.032611 2.775641 0.484121 19 1 0 1.173175 -0.490435 1.843318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408886 0.000000 3 C 2.464699 1.430964 0.000000 4 C 2.828429 2.450620 1.414538 0.000000 5 H 2.691757 2.178717 3.444323 4.619317 0.000000 6 H 1.084029 2.161837 3.443861 3.910889 2.458250 7 C 2.479907 1.445045 2.467581 3.752891 1.088718 8 C 3.763597 2.475635 1.440992 2.486113 3.902645 9 H 2.676715 2.788907 2.192639 1.087657 4.921078 10 C 4.240613 2.842151 2.444206 3.728292 3.429418 11 C 3.722364 2.446779 2.825824 4.228691 2.141406 12 H 4.631871 3.451871 2.178053 2.702578 4.992687 13 H 5.326458 3.929114 3.441179 4.623665 4.306623 14 H 4.615672 3.444357 3.915753 5.317708 2.490300 15 S 2.223369 2.852843 3.194127 2.974512 4.172341 16 O 2.801722 2.913685 2.520929 1.863456 4.753819 17 O 2.859577 3.926367 4.431150 4.035304 5.007767 18 H 3.898138 3.430911 2.174294 1.086939 5.555016 19 H 1.086855 2.174293 2.803568 2.695412 3.677522 6 7 8 9 10 6 H 0.000000 7 C 2.702318 0.000000 8 C 4.626625 2.813964 0.000000 9 H 3.710859 4.214770 3.446823 0.000000 10 C 4.867868 2.433011 1.366633 4.619083 0.000000 11 C 4.058102 1.365779 2.424991 4.927405 1.433410 12 H 5.572514 3.904046 1.090172 3.710540 2.141509 13 H 5.930301 3.400087 2.145089 5.567109 1.087457 14 H 4.770773 2.142658 3.395131 6.009398 2.173047 15 S 2.726213 3.840884 4.324287 3.011447 4.988769 16 O 3.680351 4.092824 3.529486 2.181735 4.506601 17 O 3.011185 4.906184 5.675691 3.722594 6.342998 18 H 4.975972 4.614038 2.720752 1.824080 4.069629 19 H 1.782815 3.422712 4.223161 2.133710 4.929863 11 12 13 14 15 11 C 0.000000 12 H 3.424002 0.000000 13 H 2.174254 2.493899 0.000000 14 H 1.090368 4.304366 2.468960 0.000000 15 S 4.778003 4.935540 5.969349 5.669507 0.000000 16 O 4.738137 3.864601 5.409410 5.744695 1.506971 17 O 6.002202 6.281888 7.352651 6.847246 1.435440 18 H 4.857132 2.490754 4.787834 5.922349 3.688342 19 H 4.597011 4.937023 6.009894 5.541366 2.532355 16 17 18 19 16 O 0.000000 17 O 2.646919 0.000000 18 H 2.293219 4.748921 0.000000 19 H 2.882473 2.846270 3.737457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731680 0.7021317 0.5976627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7848349438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120185824208E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-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 0.014188439 0.005777821 -0.014608039 2 6 -0.003210971 0.001654541 -0.004483661 3 6 -0.001579458 -0.004977637 -0.004375488 4 6 0.024039195 -0.006766007 -0.019448280 5 1 0.000051722 0.000097557 0.000047965 6 1 0.000398307 0.000268560 -0.000759059 7 6 0.001827826 0.001481805 0.002334599 8 6 0.003292743 -0.000305731 0.002436010 9 1 -0.000991087 0.000324957 0.000980348 10 6 -0.000268729 -0.002358711 0.000734926 11 6 -0.001482982 0.002270413 0.000005719 12 1 0.000196173 -0.000071519 0.000078990 13 1 0.000068859 0.000119280 0.000061227 14 1 0.000094740 -0.000016677 -0.000003419 15 16 -0.014524616 -0.011164483 0.015407635 16 8 -0.022630734 0.012876948 0.020314424 17 8 0.000088462 0.001984203 0.001933600 18 1 0.001309188 -0.000513058 -0.001525309 19 1 -0.000867076 -0.000682262 0.000867812 ------------------------------------------------------------------- Cartesian Forces: Max 0.024039195 RMS 0.007552737 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 = 0.000001683 at pt 25 Maximum DWI gradient std dev = 0.005518012 at pt 12 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.34586 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650240 -1.016375 1.047883 2 6 0 -0.642625 -0.595846 0.644612 3 6 0 -0.935036 0.793247 0.512026 4 6 0 0.103206 1.734341 0.776091 5 1 0 -1.381746 -2.607384 0.259664 6 1 0 0.872001 -2.077291 1.088332 7 6 0 -1.605742 -1.547442 0.152564 8 6 0 -2.162077 1.196231 -0.116482 9 1 0 0.787119 1.598687 1.612153 10 6 0 -3.058109 0.264489 -0.570419 11 6 0 -2.771140 -1.129042 -0.431371 12 1 0 -2.362770 2.262188 -0.224446 13 1 0 -3.991972 0.560968 -1.042292 14 1 0 -3.501520 -1.848247 -0.803046 15 16 0 1.906583 -0.183791 -0.554803 16 8 0 1.333402 1.222347 -0.462391 17 8 0 3.205432 -0.639899 -0.142717 18 1 0 -0.020784 2.771021 0.470338 19 1 0 1.165380 -0.496476 1.852146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418087 0.000000 3 C 2.464747 1.425715 0.000000 4 C 2.817721 2.450168 1.425950 0.000000 5 H 2.698438 2.177330 3.439117 4.617613 0.000000 6 H 1.084600 2.164638 3.440567 3.900907 2.459077 7 C 2.484569 1.440570 2.461278 3.752251 1.088633 8 C 3.763044 2.469725 1.436331 2.493543 3.901011 9 H 2.678747 2.792182 2.196550 1.088640 4.921812 10 C 4.243980 2.837436 2.441047 3.737308 3.427373 11 C 3.729173 2.443893 2.820722 4.233059 2.143231 12 H 4.630985 3.447103 2.176833 2.713067 4.990942 13 H 5.329820 3.924537 3.437254 4.631825 4.306603 14 H 4.621154 3.440567 3.910722 5.321904 2.489796 15 S 2.200044 2.847252 3.188656 2.950030 4.165365 16 O 2.785591 2.904474 2.505879 1.819164 4.749761 17 O 2.843988 3.928023 4.430132 4.013107 5.007505 18 H 3.889498 3.428243 2.179262 1.087917 5.551922 19 H 1.087430 2.176441 2.805540 2.694930 3.671482 6 7 8 9 10 6 H 0.000000 7 C 2.701039 0.000000 8 C 4.623111 2.812408 0.000000 9 H 3.714082 4.213587 3.442079 0.000000 10 C 4.866329 2.432112 1.370064 4.618385 0.000000 11 C 4.059698 1.369011 2.424254 4.927241 1.429551 12 H 5.569399 3.902372 1.090045 3.706093 2.143361 13 H 5.929435 3.401054 2.146904 5.564409 1.087503 14 H 4.770478 2.144213 3.396222 6.008907 2.171263 15 S 2.712120 3.833580 4.318632 3.020947 4.984914 16 O 3.674948 4.085153 3.512650 2.178024 4.496058 17 O 3.004409 4.904918 5.672937 3.733507 6.342933 18 H 4.968411 4.611095 2.722032 1.825052 4.073232 19 H 1.780017 3.416464 4.220512 2.142518 4.928057 11 12 13 14 15 11 C 0.000000 12 H 3.421991 0.000000 13 H 2.172508 2.493456 0.000000 14 H 1.090345 4.304324 2.470243 0.000000 15 S 4.773869 4.931462 5.965339 5.663887 0.000000 16 O 4.730461 3.847021 5.397529 5.737689 1.521283 17 O 6.003498 6.279622 7.352138 6.846849 1.436961 18 H 4.856751 2.495302 4.789856 5.922387 3.673768 19 H 4.594647 4.936628 6.007848 5.536902 2.537825 16 17 18 19 16 O 0.000000 17 O 2.659821 0.000000 18 H 2.258803 4.734837 0.000000 19 H 2.887848 2.856897 3.740710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835033 0.7040214 0.5985057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0225092166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.165921631607E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-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 0.017413314 0.007160591 -0.017829200 2 6 -0.003787044 0.001472700 -0.005698535 3 6 -0.001885228 -0.005607057 -0.005632510 4 6 0.030118800 -0.008639415 -0.024474429 5 1 0.000054177 0.000109928 0.000045534 6 1 0.000503200 0.000327648 -0.000947596 7 6 0.002264115 0.001761125 0.002963769 8 6 0.003968652 -0.000281895 0.003184909 9 1 -0.001256669 0.000468341 0.001144217 10 6 -0.000381435 -0.003020535 0.000945607 11 6 -0.001954171 0.002806896 -0.000001452 12 1 0.000233796 -0.000083778 0.000091154 13 1 0.000095255 0.000151669 0.000055920 14 1 0.000123970 -0.000029040 -0.000015793 15 16 -0.017850821 -0.014727769 0.018928830 16 8 -0.028357083 0.017205845 0.025457432 17 8 0.000261565 0.002378381 0.002474271 18 1 0.001518844 -0.000601414 -0.001742237 19 1 -0.001083237 -0.000852222 0.001050110 ------------------------------------------------------------------- Cartesian Forces: Max 0.030118800 RMS 0.009459859 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 = 0.000004940 at pt 27 Maximum DWI gradient std dev = 0.004460685 at pt 25 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.61509 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661130 -1.011922 1.036707 2 6 0 -0.644958 -0.595032 0.640964 3 6 0 -0.936190 0.789818 0.508402 4 6 0 0.122174 1.728872 0.760530 5 1 0 -1.381406 -2.606625 0.259966 6 1 0 0.875855 -2.074852 1.081154 7 6 0 -1.604319 -1.546368 0.154442 8 6 0 -2.159602 1.196087 -0.114435 9 1 0 0.778423 1.602236 1.621323 10 6 0 -3.058359 0.262568 -0.569806 11 6 0 -2.772394 -1.127278 -0.431363 12 1 0 -2.361088 2.261616 -0.223788 13 1 0 -3.991214 0.562112 -1.041911 14 1 0 -3.500607 -1.848514 -0.803199 15 16 0 1.902360 -0.187352 -0.550335 16 8 0 1.319990 1.230698 -0.450321 17 8 0 3.205573 -0.638771 -0.141531 18 1 0 -0.009740 2.766644 0.457706 19 1 0 1.157589 -0.502582 1.860281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426981 0.000000 3 C 2.465117 1.421337 0.000000 4 C 2.806902 2.450167 1.437194 0.000000 5 H 2.705246 2.175780 3.434496 4.616043 0.000000 6 H 1.085312 2.167142 3.437714 3.890906 2.460153 7 C 2.489234 1.436007 2.455493 3.751709 1.088564 8 C 3.762574 2.464322 1.431683 2.501185 3.899536 9 H 2.681297 2.795551 2.199663 1.089800 4.922669 10 C 4.247330 2.833010 2.438058 3.746415 3.425342 11 C 3.735990 2.441138 2.816036 4.237537 2.145053 12 H 4.630194 3.442868 2.175460 2.723837 4.989345 13 H 5.333155 3.920265 3.433437 4.640051 4.306609 14 H 4.626576 3.436795 3.906063 5.326114 2.489191 15 S 2.176987 2.841519 3.183262 2.925636 4.158436 16 O 2.770324 2.895724 2.490758 1.774571 4.746271 17 O 2.828724 3.929479 4.429163 3.990840 5.007397 18 H 3.881091 3.426070 2.183740 1.089070 5.549107 19 H 1.088197 2.178177 2.807452 2.694610 3.665310 6 7 8 9 10 6 H 0.000000 7 C 2.699880 0.000000 8 C 4.619791 2.810995 0.000000 9 H 3.717829 4.212233 3.436540 0.000000 10 C 4.864898 2.431258 1.373529 4.616996 0.000000 11 C 4.061443 1.372298 2.423630 4.926669 1.425699 12 H 5.566473 3.900833 1.089911 3.700777 2.145252 13 H 5.928687 3.402089 2.148706 5.560945 1.087579 14 H 4.770266 2.145758 3.397394 6.008002 2.169499 15 S 2.697800 3.826283 4.313172 3.030175 4.981119 16 O 3.670058 4.077918 3.495938 2.173257 4.485699 17 O 2.997478 4.903713 5.670321 3.744439 6.342923 18 H 4.961154 4.608332 2.723215 1.825117 4.076794 19 H 1.777202 3.409914 4.217669 2.152005 4.925951 11 12 13 14 15 11 C 0.000000 12 H 3.420068 0.000000 13 H 2.170790 2.492980 0.000000 14 H 1.090293 4.304346 2.471598 0.000000 15 S 4.769795 4.927583 5.961339 5.658221 0.000000 16 O 4.723136 3.829419 5.385710 5.730989 1.536237 17 O 6.004892 6.277478 7.351635 6.846469 1.438493 18 H 4.856473 2.499665 4.791758 5.922476 3.660378 19 H 4.592019 4.936114 6.005536 5.532130 2.542660 16 17 18 19 16 O 0.000000 17 O 2.673142 0.000000 18 H 2.225270 4.721671 0.000000 19 H 2.893011 2.867060 3.744023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0934917 0.7058845 0.5992997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2582385238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.220719629558E-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=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.85D-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 0.019683386 0.008212818 -0.020336357 2 6 -0.003812038 0.000962331 -0.006717610 3 6 -0.001770213 -0.005621568 -0.006750007 4 6 0.034679091 -0.010299362 -0.028508111 5 1 0.000045054 0.000109988 0.000043696 6 1 0.000621086 0.000377475 -0.001142815 7 6 0.002537504 0.001881316 0.003435529 8 6 0.004400549 -0.000210589 0.003779538 9 1 -0.001451369 0.000593857 0.001152804 10 6 -0.000459375 -0.003448619 0.001180456 11 6 -0.002318140 0.003132372 0.000056624 12 1 0.000259025 -0.000087462 0.000102664 13 1 0.000119518 0.000180179 0.000051844 14 1 0.000145566 -0.000041385 -0.000023539 15 16 -0.020772243 -0.017778941 0.021940153 16 8 -0.032671049 0.020836398 0.029561759 17 8 0.000334816 0.002833736 0.002931655 18 1 0.001647141 -0.000658922 -0.001859771 19 1 -0.001218309 -0.000973621 0.001101487 ------------------------------------------------------------------- Cartesian Forces: Max 0.034679091 RMS 0.010964143 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 = 0.000006884 at pt 28 Maximum DWI gradient std dev = 0.003721030 at pt 25 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.88432 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671784 -1.007483 1.025601 2 6 0 -0.646906 -0.594640 0.637229 3 6 0 -0.937044 0.786896 0.504627 4 6 0 0.141046 1.723197 0.744834 5 1 0 -1.381190 -2.605987 0.260238 6 1 0 0.880066 -2.072402 1.073511 7 6 0 -1.602949 -1.545386 0.156321 8 6 0 -2.157228 1.196004 -0.112344 9 1 0 0.769617 1.606120 1.629032 10 6 0 -3.058611 0.260699 -0.569127 11 6 0 -2.773670 -1.125592 -0.431306 12 1 0 -2.359464 2.261105 -0.223121 13 1 0 -3.990408 0.563297 -1.041585 14 1 0 -3.499684 -1.848819 -0.803359 15 16 0 1.898054 -0.191067 -0.545802 16 8 0 1.306644 1.239392 -0.438173 17 8 0 3.205700 -0.637568 -0.140312 18 1 0 0.000674 2.762447 0.445989 19 1 0 1.150047 -0.508646 1.867420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435346 0.000000 3 C 2.465673 1.417888 0.000000 4 C 2.795912 2.450472 1.447977 0.000000 5 H 2.712139 2.174123 3.430546 4.614527 0.000000 6 H 1.086153 2.169278 3.435274 3.880818 2.461586 7 C 2.493872 1.431506 2.450365 3.751200 1.088508 8 C 3.762125 2.459540 1.427189 2.508933 3.898228 9 H 2.684142 2.798849 2.201841 1.091153 4.923556 10 C 4.250564 2.828997 2.435339 3.755422 3.423372 11 C 3.742684 2.438607 2.811899 4.241989 2.146812 12 H 4.629411 3.439235 2.173980 2.734745 4.987909 13 H 5.336352 3.916407 3.429839 4.648179 4.306637 14 H 4.631856 3.433162 3.901915 5.330207 2.488485 15 S 2.153968 2.835358 3.177671 2.901245 4.151503 16 O 2.755745 2.887304 2.475432 1.729795 4.743329 17 O 2.813702 3.930520 4.428021 3.968475 5.007462 18 H 3.872818 3.424320 2.187591 1.090438 5.546543 19 H 1.089143 2.179405 2.809197 2.694328 3.659103 6 7 8 9 10 6 H 0.000000 7 C 2.698953 0.000000 8 C 4.616696 2.809738 0.000000 9 H 3.721871 4.210693 3.430306 0.000000 10 C 4.863620 2.430467 1.376931 4.614909 0.000000 11 C 4.063337 1.375544 2.423128 4.925660 1.421967 12 H 5.563730 3.899445 1.089776 3.694675 2.147126 13 H 5.928074 3.403158 2.150432 5.556754 1.087671 14 H 4.770203 2.147245 3.398623 6.006668 2.167827 15 S 2.682889 3.818923 4.307802 3.038611 4.977264 16 O 3.665397 4.071135 3.479433 2.167078 4.475538 17 O 2.990098 4.902573 5.667782 3.754892 6.342898 18 H 4.954077 4.605751 2.724338 1.824269 4.080249 19 H 1.774405 3.403186 4.214660 2.161895 4.923561 11 12 13 14 15 11 C 0.000000 12 H 3.418278 0.000000 13 H 2.169157 2.492471 0.000000 14 H 1.090219 4.304446 2.473027 0.000000 15 S 4.765653 4.923792 5.957252 5.652438 0.000000 16 O 4.716160 3.811889 5.374009 5.724613 1.551632 17 O 6.006306 6.275365 7.351077 6.846089 1.440043 18 H 4.856283 2.503858 4.793524 5.922597 3.647868 19 H 4.589152 4.935438 6.002970 5.527126 2.546372 16 17 18 19 16 O 0.000000 17 O 2.686654 0.000000 18 H 2.192486 4.709144 0.000000 19 H 2.897572 2.876337 3.747209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1032874 0.7077550 0.6000649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4978852415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.281889413395E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020872878 0.008864667 -0.022042465 2 6 -0.003276312 0.000274144 -0.007492299 3 6 -0.001206985 -0.005129648 -0.007651075 4 6 0.037212568 -0.011542054 -0.031118947 5 1 0.000025020 0.000098425 0.000046262 6 1 0.000743951 0.000414374 -0.001330639 7 6 0.002617247 0.001830191 0.003701514 8 6 0.004566439 -0.000113220 0.004158684 9 1 -0.001545742 0.000680198 0.001016065 10 6 -0.000487840 -0.003583429 0.001436273 11 6 -0.002527939 0.003214352 0.000194262 12 1 0.000270577 -0.000083058 0.000116283 13 1 0.000138528 0.000202516 0.000053347 14 1 0.000156274 -0.000051538 -0.000023377 15 16 -0.023190669 -0.020056942 0.024330996 16 8 -0.035060167 0.023334696 0.032183839 17 8 0.000263758 0.003362074 0.003276757 18 1 0.001683802 -0.000680294 -0.001878286 19 1 -0.001255388 -0.001035453 0.001022805 ------------------------------------------------------------------- Cartesian Forces: Max 0.037212568 RMS 0.011931489 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 = 0.000007632 at pt 19 Maximum DWI gradient std dev = 0.003119986 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.15355 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682235 -1.003042 1.014401 2 6 0 -0.648366 -0.594633 0.633358 3 6 0 -0.937478 0.784468 0.500655 4 6 0 0.159693 1.717321 0.729031 5 1 0 -1.381127 -2.605478 0.260532 6 1 0 0.884780 -2.069907 1.065192 7 6 0 -1.601652 -1.544517 0.158185 8 6 0 -2.154951 1.195976 -0.110226 9 1 0 0.760922 1.610205 1.635139 10 6 0 -3.058851 0.258929 -0.568352 11 6 0 -2.774947 -1.124008 -0.431164 12 1 0 -2.357887 2.260662 -0.222394 13 1 0 -3.989558 0.564536 -1.041247 14 1 0 -3.498776 -1.849152 -0.803480 15 16 0 1.893563 -0.194942 -0.541112 16 8 0 1.293469 1.248340 -0.425969 17 8 0 3.205764 -0.636214 -0.139047 18 1 0 0.010510 2.758422 0.435037 19 1 0 1.142923 -0.514620 1.873380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443084 0.000000 3 C 2.466292 1.415314 0.000000 4 C 2.784756 2.450968 1.458134 0.000000 5 H 2.719115 2.172426 3.427275 4.613048 0.000000 6 H 1.087108 2.171048 3.433188 3.870639 2.463463 7 C 2.498488 1.427174 2.445932 3.750705 1.088460 8 C 3.761662 2.455402 1.422940 2.516691 3.897091 9 H 2.687111 2.801957 2.203056 1.092695 4.924419 10 C 4.253634 2.825441 2.432939 3.764191 3.421496 11 C 3.749186 2.436348 2.808355 4.246330 2.148471 12 H 4.628582 3.436202 2.172444 2.745658 4.986642 13 H 5.339349 3.912997 3.426518 4.656080 4.306684 14 H 4.636965 3.429746 3.898328 5.334108 2.487687 15 S 2.130719 2.828521 3.171642 2.876859 4.144504 16 O 2.741714 2.879140 2.459864 1.685057 4.740956 17 O 2.798786 3.930987 4.426512 3.946041 5.007718 18 H 3.864647 3.422927 2.190772 1.092053 5.544234 19 H 1.090245 2.180086 2.810707 2.694037 3.652916 6 7 8 9 10 6 H 0.000000 7 C 2.698341 0.000000 8 C 4.613845 2.808645 0.000000 9 H 3.726043 4.208969 3.423478 0.000000 10 C 4.862527 2.429753 1.380207 4.612156 0.000000 11 C 4.065391 1.378687 2.422751 4.924215 1.418428 12 H 5.561168 3.898220 1.089642 3.687885 2.148947 13 H 5.927609 3.404237 2.152045 5.551894 1.087769 14 H 4.770349 2.148646 3.399892 6.004917 2.166293 15 S 2.667086 3.811416 4.302416 3.045899 4.973242 16 O 3.660785 4.064851 3.463241 2.159333 4.465635 17 O 2.982052 4.901491 5.665247 3.764491 6.342790 18 H 4.947141 4.603368 2.725394 1.822571 4.083532 19 H 1.771644 3.396363 4.211510 2.171995 4.920909 11 12 13 14 15 11 C 0.000000 12 H 3.416653 0.000000 13 H 2.167640 2.491930 0.000000 14 H 1.090129 4.304632 2.474528 0.000000 15 S 4.761327 4.920000 5.952987 5.646464 0.000000 16 O 4.709572 3.794554 5.362511 5.718617 1.567301 17 O 6.007677 6.273202 7.350403 6.845696 1.441614 18 H 4.856166 2.507845 4.795112 5.922732 3.636085 19 H 4.586064 4.934585 6.000166 5.521949 2.548613 16 17 18 19 16 O 0.000000 17 O 2.700138 0.000000 18 H 2.160478 4.697103 0.000000 19 H 2.901327 2.884434 3.750200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130156 0.7096612 0.6008174 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7456501383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.346287448441E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021076590 0.009105657 -0.022978236 2 6 -0.002312524 -0.000422168 -0.008043489 3 6 -0.000303960 -0.004350265 -0.008315116 4 6 0.037542188 -0.012164345 -0.032049684 5 1 -0.000003068 0.000077946 0.000055764 6 1 0.000859299 0.000434966 -0.001494393 7 6 0.002526057 0.001630796 0.003762263 8 6 0.004504874 -0.000010380 0.004315332 9 1 -0.001536016 0.000718755 0.000780465 10 6 -0.000465825 -0.003442121 0.001706274 11 6 -0.002578416 0.003079889 0.000408307 12 1 0.000269329 -0.000072643 0.000134185 13 1 0.000150349 0.000217404 0.000063118 14 1 0.000154950 -0.000057694 -0.000013541 15 16 -0.025057648 -0.021511711 0.026057451 16 8 -0.035292322 0.024513348 0.033062919 17 8 0.000040705 0.003955813 0.003510381 18 1 0.001626393 -0.000661194 -0.001806192 19 1 -0.001200956 -0.001042053 0.000844193 ------------------------------------------------------------------- Cartesian Forces: Max 0.037542188 RMS 0.012315391 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 = 0.000007772 at pt 29 Maximum DWI gradient std dev = 0.002780242 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.42277 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692571 -0.998577 1.002916 2 6 0 -0.649265 -0.594959 0.629263 3 6 0 -0.937403 0.782471 0.496413 4 6 0 0.177961 1.711316 0.713209 5 1 0 -1.381242 -2.605109 0.260907 6 1 0 0.890124 -2.067344 1.056007 7 6 0 -1.600436 -1.543775 0.160031 8 6 0 -2.152755 1.195996 -0.108085 9 1 0 0.752496 1.614396 1.639625 10 6 0 -3.059067 0.257290 -0.567440 11 6 0 -2.776211 -1.122537 -0.430898 12 1 0 -2.356347 2.260290 -0.221543 13 1 0 -3.988667 0.565840 -1.040825 14 1 0 -3.497908 -1.849503 -0.803509 15 16 0 1.888777 -0.199015 -0.536165 16 8 0 1.280615 1.257476 -0.413778 17 8 0 3.205720 -0.634630 -0.137713 18 1 0 0.019741 2.754609 0.424766 19 1 0 1.136336 -0.520509 1.878053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450189 0.000000 3 C 2.466878 1.413501 0.000000 4 C 2.773494 2.451581 1.467580 0.000000 5 H 2.726210 2.170755 3.424639 4.611638 0.000000 6 H 1.088168 2.172498 3.431391 3.860435 2.465863 7 C 2.503113 1.423080 2.442168 3.750242 1.088416 8 C 3.761163 2.451873 1.418979 2.524344 3.896124 9 H 2.690096 2.804820 2.203359 1.094409 4.925233 10 C 4.256525 2.822335 2.430856 3.772612 3.419734 11 C 3.755481 2.434375 2.805384 4.250510 2.150012 12 H 4.627679 3.433721 2.170901 2.756420 4.985548 13 H 5.342121 3.910020 3.423484 4.663640 4.306749 14 H 4.641913 3.426585 3.895288 5.337778 2.486804 15 S 2.106889 2.820754 3.164937 2.852576 4.137347 16 O 2.728111 2.871217 2.444112 1.640706 4.739224 17 O 2.783776 3.930742 4.424450 3.923627 5.008184 18 H 3.856600 3.421841 2.193305 1.093935 5.542218 19 H 1.091486 2.180227 2.811952 2.693768 3.646768 6 7 8 9 10 6 H 0.000000 7 C 2.698108 0.000000 8 C 4.611248 2.807720 0.000000 9 H 3.730250 4.207081 3.416142 0.000000 10 C 4.861647 2.429127 1.383322 4.608784 0.000000 11 C 4.067623 1.381697 2.422500 4.922362 1.415124 12 H 5.558788 3.897167 1.089515 3.680493 2.150690 13 H 5.927306 3.405316 2.153526 5.546432 1.087866 14 H 4.770752 2.149949 3.401194 6.002785 2.164922 15 S 2.650090 3.803640 4.296893 3.051829 4.968940 16 O 3.656115 4.059153 3.447500 2.150062 4.456100 17 O 2.973150 4.900442 5.662625 3.772977 6.342535 18 H 4.940371 4.601213 2.726342 1.820137 4.086580 19 H 1.768920 3.389482 4.208236 2.182201 4.918009 11 12 13 14 15 11 C 0.000000 12 H 3.415206 0.000000 13 H 2.166259 2.491355 0.000000 14 H 1.090029 4.304909 2.476095 0.000000 15 S 4.756689 4.916121 5.948448 5.640209 0.000000 16 O 4.703467 3.777577 5.351344 5.713098 1.583100 17 O 6.008953 6.270899 7.349554 6.845278 1.443212 18 H 4.856107 2.511545 4.796457 5.922867 3.624994 19 H 4.582763 4.933556 5.997137 5.516631 2.549113 16 17 18 19 16 O 0.000000 17 O 2.713356 0.000000 18 H 2.129406 4.685487 0.000000 19 H 2.904228 2.891139 3.753029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1227786 0.7116294 0.6015705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0044051621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410679959532E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020464479 0.008951634 -0.023207433 2 6 -0.001094098 -0.001002287 -0.008419574 3 6 0.000773368 -0.003495067 -0.008747329 4 6 0.035664798 -0.011985208 -0.031146886 5 1 -0.000035413 0.000051856 0.000073515 6 1 0.000953673 0.000435997 -0.001618922 7 6 0.002310788 0.001322168 0.003641855 8 6 0.004273706 0.000081125 0.004269092 9 1 -0.001435814 0.000710514 0.000504689 10 6 -0.000399487 -0.003079693 0.001982051 11 6 -0.002486380 0.002781677 0.000687679 12 1 0.000257003 -0.000058585 0.000157807 13 1 0.000153922 0.000224222 0.000082590 14 1 0.000141652 -0.000058612 0.000006988 15 16 -0.026335296 -0.022208735 0.027082317 16 8 -0.033294293 0.024336723 0.032050466 17 8 -0.000317410 0.004596966 0.003651333 18 1 0.001478307 -0.000599181 -0.001654468 19 1 -0.001073505 -0.001005515 0.000604231 ------------------------------------------------------------------- Cartesian Forces: Max 0.035664798 RMS 0.012116298 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= -0.0011088863 Current lowest Hessian eigenvalue = 0.0002118029 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007733 at pt 29 Maximum DWI gradient std dev = 0.002569456 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.69199 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702932 -0.994059 0.990895 2 6 0 -0.649534 -0.595568 0.624800 3 6 0 -0.936744 0.780818 0.491791 4 6 0 0.195635 1.705323 0.697534 5 1 0 -1.381565 -2.604891 0.261439 6 1 0 0.896229 -2.064708 1.045725 7 6 0 -1.599293 -1.543176 0.161867 8 6 0 -2.150603 1.196059 -0.105908 9 1 0 0.744429 1.618638 1.642570 10 6 0 -3.059250 0.255803 -0.566338 11 6 0 -2.777459 -1.121180 -0.430459 12 1 0 -2.354832 2.259989 -0.220480 13 1 0 -3.987739 0.567229 -1.040229 14 1 0 -3.497113 -1.849857 -0.803374 15 16 0 1.883557 -0.203367 -0.530837 16 8 0 1.268313 1.266754 -0.401733 17 8 0 3.205511 -0.632708 -0.136269 18 1 0 0.028266 2.751095 0.415141 19 1 0 1.130365 -0.526383 1.881357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456704 0.000000 3 C 2.467354 1.412310 0.000000 4 C 2.762260 2.452285 1.476253 0.000000 5 H 2.733499 2.169166 3.422566 4.610389 0.000000 6 H 1.089338 2.173691 3.429818 3.850351 2.468856 7 C 2.507800 1.419265 2.439011 3.749861 1.088374 8 C 3.760620 2.448892 1.415317 2.531739 3.895328 9 H 2.693063 2.807436 2.202857 1.096259 4.926010 10 C 4.259243 2.819641 2.429055 3.780576 3.418101 11 C 3.761586 2.432675 2.802922 4.254501 2.151427 12 H 4.626681 3.431726 2.169388 2.766818 4.984631 13 H 5.344669 3.907433 3.420712 4.670728 4.306835 14 H 4.646738 3.423687 3.892736 5.341200 2.485849 15 S 2.082003 2.811738 3.157292 2.828617 4.129897 16 O 2.714838 2.863590 2.428332 1.597300 4.738279 17 O 2.768388 3.929628 4.421628 3.901406 5.008887 18 H 3.848746 3.421041 2.195247 1.096082 5.540562 19 H 1.092859 2.179853 2.812936 2.693635 3.640621 6 7 8 9 10 6 H 0.000000 7 C 2.698302 0.000000 8 C 4.608909 2.806966 0.000000 9 H 3.734475 4.205067 3.408367 0.000000 10 C 4.861001 2.428597 1.386259 4.604842 0.000000 11 C 4.070055 1.384560 2.422370 4.920138 1.412074 12 H 5.556588 3.896292 1.089395 3.672561 2.152343 13 H 5.927178 3.406393 2.154867 5.540424 1.087957 14 H 4.771455 2.151154 3.402521 6.000315 2.163727 15 S 2.631530 3.795416 4.291085 3.056307 4.964216 16 O 3.651331 4.054198 3.432418 2.139498 4.447124 17 O 2.963193 4.899386 5.659794 3.780179 6.342054 18 H 4.933857 4.599333 2.727104 1.817122 4.089320 19 H 1.766222 3.382535 4.204852 2.192506 4.914865 11 12 13 14 15 11 C 0.000000 12 H 3.413943 0.000000 13 H 2.165022 2.490745 0.000000 14 H 1.089925 4.305276 2.477724 0.000000 15 S 4.751582 4.912065 5.943519 5.633544 0.000000 16 O 4.698013 3.761189 5.340701 5.708227 1.598890 17 O 6.010082 6.268349 7.348458 6.844826 1.444846 18 H 4.856094 2.514827 4.797465 5.922992 3.614668 19 H 4.579231 4.932360 5.993883 5.511162 2.547610 16 17 18 19 16 O 0.000000 17 O 2.726016 0.000000 18 H 2.099587 4.674298 0.000000 19 H 2.906349 2.896265 3.755832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326635 0.7136894 0.6023362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2759323400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471922320573E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019187384 0.008419219 -0.022771846 2 6 0.000222293 -0.001401593 -0.008667206 3 6 0.001856736 -0.002714249 -0.008952580 4 6 0.031666189 -0.010870523 -0.028335597 5 1 -0.000068044 0.000023327 0.000099858 6 1 0.001013786 0.000414244 -0.001691255 7 6 0.002022177 0.000945542 0.003367885 8 6 0.003922877 0.000148027 0.004044122 9 1 -0.001267491 0.000662016 0.000244178 10 6 -0.000298112 -0.002560095 0.002253748 11 6 -0.002275295 0.002374457 0.001019992 12 1 0.000235247 -0.000042921 0.000187956 13 1 0.000148393 0.000222524 0.000112549 14 1 0.000116844 -0.000053531 0.000039328 15 16 -0.026968496 -0.022246288 0.027335293 16 8 -0.029087340 0.022850953 0.029082460 17 8 -0.000779878 0.005263155 0.003726738 18 1 0.001247634 -0.000494293 -0.001434575 19 1 -0.000894904 -0.000939971 0.000338951 ------------------------------------------------------------------- Cartesian Forces: Max 0.031666189 RMS 0.011362341 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 = 0.000007637 at pt 29 Maximum DWI gradient std dev = 0.002594187 at pt 36 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 2.96118 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713518 -0.989462 0.978001 2 6 0 -0.649065 -0.596424 0.619737 3 6 0 -0.935412 0.779407 0.486615 4 6 0 0.212366 1.699597 0.682308 5 1 0 -1.382137 -2.604846 0.262241 6 1 0 0.903261 -2.062011 1.034026 7 6 0 -1.598205 -1.542741 0.163704 8 6 0 -2.148450 1.196157 -0.103673 9 1 0 0.736753 1.622912 1.644149 10 6 0 -3.059386 0.254488 -0.564962 11 6 0 -2.778692 -1.119932 -0.429765 12 1 0 -2.353327 2.259762 -0.219069 13 1 0 -3.986784 0.568727 -1.039324 14 1 0 -3.496439 -1.850192 -0.802954 15 16 0 1.877705 -0.208139 -0.524964 16 8 0 1.256941 1.276139 -0.390065 17 8 0 3.205063 -0.630284 -0.134643 18 1 0 0.035889 2.748031 0.406193 19 1 0 1.125081 -0.532390 1.883188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462690 0.000000 3 C 2.467657 1.411605 0.000000 4 C 2.751295 2.453098 1.484062 0.000000 5 H 2.741085 2.167708 3.420976 4.609460 0.000000 6 H 1.090643 2.174694 3.428416 3.840668 2.472522 7 C 2.512620 1.415751 2.436378 3.749650 1.088330 8 C 3.760028 2.446391 1.411942 2.538636 3.894709 9 H 2.696070 2.809868 2.201709 1.098180 4.926794 10 C 4.261801 2.817306 2.427471 3.787926 3.416609 11 C 3.767539 2.431219 2.800878 4.258271 2.152721 12 H 4.625578 3.430146 2.167930 2.776518 4.983902 13 H 5.346998 3.905180 3.418149 4.677152 4.306951 14 H 4.651493 3.421042 3.890583 5.344365 2.484837 15 S 2.055408 2.801012 3.148359 2.805408 4.121949 16 O 2.701826 2.856405 2.412824 1.555775 4.738384 17 O 2.752233 3.927409 4.417774 3.879689 5.009872 18 H 3.841224 3.420547 2.196674 1.098453 5.539388 19 H 1.094378 2.178991 2.813692 2.693867 3.634376 6 7 8 9 10 6 H 0.000000 7 C 2.698969 0.000000 8 C 4.606838 2.806390 0.000000 9 H 3.738801 4.202988 3.400206 0.000000 10 C 4.860607 2.428175 1.389004 4.600372 0.000000 11 C 4.072710 1.387271 2.422356 4.917587 1.409290 12 H 5.554578 3.895607 1.089287 3.664117 2.153900 13 H 5.927234 3.407475 2.156057 5.533908 1.088041 14 H 4.772496 2.152265 3.403866 5.997556 2.162714 15 S 2.610906 3.786473 4.284794 3.059341 4.958880 16 O 3.646419 4.050260 3.418348 2.128115 4.439035 17 O 2.951936 4.898263 5.656585 3.785968 6.341240 18 H 4.927780 4.597803 2.727566 1.813736 4.091654 19 H 1.763525 3.375459 4.201369 2.203012 4.911453 11 12 13 14 15 11 C 0.000000 12 H 3.412866 0.000000 13 H 2.163936 2.490100 0.000000 14 H 1.089821 4.305734 2.479411 0.000000 15 S 4.745783 4.907722 5.938040 5.626281 0.000000 16 O 4.693513 3.745769 5.330912 5.704300 1.614505 17 O 6.011005 6.265397 7.347023 6.844337 1.446526 18 H 4.856113 2.517482 4.797998 5.923093 3.605312 19 H 4.575412 4.931016 5.990384 5.505489 2.543772 16 17 18 19 16 O 0.000000 17 O 2.737676 0.000000 18 H 2.071584 4.663602 0.000000 19 H 2.907893 2.899577 3.758858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427378 0.7158789 0.6031262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5606524641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.527121351054E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.74D-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=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017336565 0.007508203 -0.021658141 2 6 0.001506861 -0.001601907 -0.008816131 3 6 0.002797540 -0.002089117 -0.008919727 4 6 0.025756945 -0.008776108 -0.023679908 5 1 -0.000096957 -0.000004798 0.000134125 6 1 0.001025745 0.000365765 -0.001698774 7 6 0.001707016 0.000539099 0.002960732 8 6 0.003484346 0.000180329 0.003658334 9 1 -0.001056559 0.000582827 0.000043571 10 6 -0.000174107 -0.001945795 0.002508303 11 6 -0.001968321 0.001906232 0.001393745 12 1 0.000205095 -0.000027252 0.000224645 13 1 0.000132513 0.000211577 0.000153561 14 1 0.000080843 -0.000042217 0.000085318 15 16 -0.026861718 -0.021700536 0.026684040 16 8 -0.022830460 0.020176450 0.024239230 17 8 -0.001306906 0.005928178 0.003767028 18 1 0.000948744 -0.000351832 -0.001159197 19 1 -0.000687185 -0.000859099 0.000079245 ------------------------------------------------------------------- Cartesian Forces: Max 0.026861718 RMS 0.010121475 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 = 0.000007339 at pt 29 Maximum DWI gradient std dev = 0.002955138 at pt 36 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 3.23029 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724543 -0.984801 0.963811 2 6 0 -0.647672 -0.597510 0.613701 3 6 0 -0.933277 0.778121 0.480629 4 6 0 0.227534 1.694575 0.668078 5 1 0 -1.383014 -2.605012 0.263490 6 1 0 0.911393 -2.059332 1.020479 7 6 0 -1.597136 -1.542507 0.165547 8 6 0 -2.146242 1.196280 -0.101358 9 1 0 0.729448 1.627235 1.644634 10 6 0 -3.059458 0.253373 -0.563176 11 6 0 -2.779908 -1.118792 -0.428680 12 1 0 -2.351832 2.259615 -0.217084 13 1 0 -3.985839 0.570363 -1.037875 14 1 0 -3.495983 -1.850468 -0.802015 15 16 0 1.870941 -0.213552 -0.518345 16 8 0 1.247176 1.285576 -0.379194 17 8 0 3.204261 -0.627093 -0.132706 18 1 0 0.042249 2.745675 0.398064 19 1 0 1.120586 -0.538787 1.883368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468178 0.000000 3 C 2.467737 1.411254 0.000000 4 C 2.741082 2.454097 1.490807 0.000000 5 H 2.749060 2.166435 3.419795 4.609121 0.000000 6 H 1.092127 2.175563 3.427153 3.831927 2.476914 7 C 2.517629 1.412566 2.434194 3.749754 1.088282 8 C 3.759403 2.444321 1.408848 2.544630 3.894285 9 H 2.699310 2.812254 2.200127 1.100052 4.927674 10 C 4.264204 2.815272 2.426013 3.794386 3.415290 11 C 3.773349 2.429963 2.799137 4.261762 2.153895 12 H 4.624374 3.428925 2.166547 2.784943 4.983388 13 H 5.349111 3.903203 3.415722 4.682589 4.307117 14 H 4.656218 3.418630 3.888717 5.347250 2.483803 15 S 2.026287 2.787896 3.137675 2.783763 4.113219 16 O 2.689129 2.849965 2.398162 1.517804 4.740001 17 O 2.734831 3.923696 4.412485 3.859054 5.011210 18 H 3.834324 3.420435 2.197666 1.100931 5.538893 19 H 1.096067 2.177668 2.814298 2.694879 3.627851 6 7 8 9 10 6 H 0.000000 7 C 2.700136 0.000000 8 C 4.605069 2.806013 0.000000 9 H 3.743454 4.200947 3.391726 0.000000 10 C 4.860476 2.427881 1.391515 4.595404 0.000000 11 C 4.075583 1.389816 2.422443 4.914761 1.406795 12 H 5.552792 3.895138 1.089193 3.655159 2.155348 13 H 5.927478 3.408569 2.157071 5.526913 1.088119 14 H 4.773895 2.153285 3.405202 5.994563 2.161885 15 S 2.587588 3.776425 4.277765 3.061043 4.952663 16 O 3.641461 4.047827 3.405944 2.116756 4.432425 17 O 2.939113 4.896973 5.652748 3.790202 6.339929 18 H 4.922489 4.596754 2.727552 1.810273 4.093427 19 H 1.760794 3.368141 4.197828 2.213963 4.907735 11 12 13 14 15 11 C 0.000000 12 H 3.411987 0.000000 13 H 2.163014 2.489428 0.000000 14 H 1.089722 4.306276 2.481131 0.000000 15 S 4.738976 4.902971 5.931806 5.618171 0.000000 16 O 4.690505 3.732009 5.322578 5.701851 1.629672 17 O 6.011626 6.261818 7.345119 6.843822 1.448266 18 H 4.856148 2.519183 4.797854 5.923159 3.597352 19 H 4.571195 4.929567 5.986606 5.499500 2.537132 16 17 18 19 16 O 0.000000 17 O 2.747588 0.000000 18 H 2.046428 4.653557 0.000000 19 H 2.909212 2.900699 3.762529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530072 0.7182448 0.6039504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8560578834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.573977783073E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014937823 0.006191876 -0.019778462 2 6 0.002635455 -0.001614328 -0.008867240 3 6 0.003471511 -0.001638448 -0.008616522 4 6 0.018466958 -0.005848573 -0.017578190 5 1 -0.000117720 -0.000029747 0.000173688 6 1 0.000973425 0.000285245 -0.001626656 7 6 0.001409752 0.000139746 0.002431135 8 6 0.002975494 0.000172459 0.003124077 9 1 -0.000829616 0.000485116 -0.000068923 10 6 -0.000046950 -0.001302746 0.002725658 11 6 -0.001591247 0.001419929 0.001794787 12 1 0.000166940 -0.000012935 0.000266058 13 1 0.000104249 0.000190042 0.000205855 14 1 0.000033805 -0.000025258 0.000147660 15 16 -0.025858685 -0.020586323 0.024910649 16 8 -0.015020930 0.016580141 0.017945502 17 8 -0.001845379 0.006556085 0.003804298 18 1 0.000608777 -0.000186735 -0.000848190 19 1 -0.000473662 -0.000775545 -0.000145184 ------------------------------------------------------------------- Cartesian Forces: Max 0.025858685 RMS 0.008543780 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 = 0.000006469 at pt 29 Maximum DWI gradient std dev = 0.003682279 at pt 36 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 = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 3.49918 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736068 -0.980275 0.948016 2 6 0 -0.645078 -0.598814 0.606160 3 6 0 -0.930168 0.776843 0.473529 4 6 0 0.240078 1.690985 0.655778 5 1 0 -1.384258 -2.605447 0.265458 6 1 0 0.920628 -2.056939 1.004719 7 6 0 -1.596030 -1.542538 0.167348 8 6 0 -2.143942 1.196412 -0.098976 9 1 0 0.722495 1.631643 1.644431 10 6 0 -3.059451 0.252511 -0.560781 11 6 0 -2.781092 -1.117773 -0.426976 12 1 0 -2.350386 2.259564 -0.214178 13 1 0 -3.985019 0.572130 -1.035471 14 1 0 -3.495945 -1.850620 -0.800105 15 16 0 1.862962 -0.219876 -0.510843 16 8 0 1.240179 1.294917 -0.369826 17 8 0 3.202930 -0.622721 -0.130247 18 1 0 0.046739 2.744423 0.391094 19 1 0 1.117039 -0.545972 1.881668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473073 0.000000 3 C 2.467579 1.411134 0.000000 4 C 2.732589 2.455431 1.496110 0.000000 5 H 2.757327 2.165419 3.418973 4.609787 0.000000 6 H 1.093838 2.176331 3.426066 3.825159 2.481908 7 C 2.522750 1.409781 2.432416 3.750404 1.088231 8 C 3.758806 2.442672 1.406076 2.549080 3.894106 9 H 2.703201 2.814818 2.198406 1.101672 4.928783 10 C 4.266403 2.813486 2.424576 3.799489 3.414215 11 C 3.778879 2.428836 2.797570 4.264850 2.154944 12 H 4.623143 3.428025 2.165277 2.791166 4.983150 13 H 5.350967 3.901444 3.413372 4.686535 4.307362 14 H 4.660833 3.416437 3.887019 5.349806 2.482823 15 S 1.994082 2.771562 3.124741 2.765166 4.103416 16 O 2.677188 2.844813 2.385383 1.486248 4.743848 17 O 2.715861 3.917912 4.405204 3.840516 5.012991 18 H 3.828670 3.420832 2.198298 1.103254 5.539371 19 H 1.097936 2.175953 2.814916 2.697377 3.620782 6 7 8 9 10 6 H 0.000000 7 C 2.701735 0.000000 8 C 4.603697 2.805884 0.000000 9 H 3.748883 4.199138 3.383099 0.000000 10 C 4.860595 2.427750 1.393689 4.589998 0.000000 11 C 4.078544 1.392127 2.422601 4.911734 1.404658 12 H 5.551346 3.894945 1.089120 3.645725 2.156657 13 H 5.927880 3.409672 2.157850 5.519523 1.088193 14 H 4.775571 2.154195 3.406449 5.991423 2.161241 15 S 2.561195 3.764838 4.269752 3.061697 4.945280 16 O 3.636816 4.047690 3.396371 2.106801 4.428306 17 O 2.924728 4.895370 5.647944 3.792650 6.337887 18 H 4.918668 4.596388 2.726828 1.807146 4.094399 19 H 1.758021 3.360474 4.194383 2.225748 4.903693 11 12 13 14 15 11 C 0.000000 12 H 3.411333 0.000000 13 H 2.162285 2.488771 0.000000 14 H 1.089635 4.306881 2.482802 0.000000 15 S 4.730802 4.897748 5.924643 5.609000 0.000000 16 O 4.689878 3.721146 5.316785 5.701790 1.643880 17 O 6.011793 6.257311 7.342596 6.843346 1.450053 18 H 4.856173 2.519455 4.796772 5.923173 3.591548 19 H 4.566423 4.928148 5.982546 5.493053 2.527221 16 17 18 19 16 O 0.000000 17 O 2.754474 0.000000 18 H 2.025923 4.644458 0.000000 19 H 2.910887 2.899074 3.767499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632661 0.7208232 0.6048071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1522372849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.611452886109E-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=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011998021 0.004438193 -0.016998552 2 6 0.003447412 -0.001470015 -0.008772309 3 6 0.003787804 -0.001322586 -0.008008393 4 6 0.011001906 -0.002610303 -0.011107392 5 1 -0.000124973 -0.000048305 0.000211024 6 1 0.000840201 0.000167960 -0.001459297 7 6 0.001175840 -0.000209068 0.001789527 8 6 0.002419055 0.000127939 0.002466534 9 1 -0.000615386 0.000385480 -0.000092198 10 6 0.000049578 -0.000716725 0.002875164 11 6 -0.001187793 0.000961416 0.002193632 12 1 0.000121703 -0.000001619 0.000305597 13 1 0.000061458 0.000156558 0.000267820 14 1 -0.000023109 -0.000005204 0.000228138 15 16 -0.023761225 -0.018838151 0.021746690 16 8 -0.006871799 0.012626382 0.011326423 17 8 -0.002314934 0.007089112 0.003868200 18 1 0.000280631 -0.000030020 -0.000541448 19 1 -0.000284392 -0.000701045 -0.000299159 ------------------------------------------------------------------- Cartesian Forces: Max 0.023761225 RMS 0.006895500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004939 at pt 33 Maximum DWI gradient std dev = 0.004420612 at pt 36 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 = 0.26845 NET REACTION COORDINATE UP TO THIS POINT = 3.76763 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747528 -0.976563 0.931098 2 6 0 -0.641076 -0.600286 0.596624 3 6 0 -0.925990 0.775507 0.465157 4 6 0 0.248810 1.689670 0.646461 5 1 0 -1.385849 -2.606202 0.268400 6 1 0 0.930261 -2.055523 0.987128 7 6 0 -1.594810 -1.542918 0.168921 8 6 0 -2.141580 1.196524 -0.096655 9 1 0 0.715921 1.636164 1.644027 10 6 0 -3.059377 0.251959 -0.557562 11 6 0 -2.782207 -1.116921 -0.424353 12 1 0 -2.349134 2.259617 -0.209982 13 1 0 -3.984609 0.573906 -1.031499 14 1 0 -3.496685 -1.850560 -0.796463 15 16 0 1.853722 -0.227208 -0.502733 16 8 0 1.237378 1.303881 -0.362719 17 8 0 3.200889 -0.616675 -0.126985 18 1 0 0.048724 2.744683 0.385700 19 1 0 1.114543 -0.554420 1.878129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477050 0.000000 3 C 2.467288 1.411123 0.000000 4 C 2.727368 2.457291 1.499573 0.000000 5 H 2.765174 2.164744 3.418500 4.611893 0.000000 6 H 1.095758 2.176995 3.425326 3.821898 2.486802 7 C 2.527493 1.407513 2.431085 3.751880 1.088179 8 C 3.758394 2.441449 1.403762 2.551348 3.894241 9 H 2.708432 2.817837 2.196892 1.102812 4.930259 10 C 4.268243 2.811876 2.423097 3.802734 3.413502 11 C 3.783646 2.427704 2.796078 4.267395 2.155848 12 H 4.622146 3.427407 2.164193 2.794217 4.983268 13 H 5.352463 3.899836 3.411125 4.688530 4.307711 14 H 4.664942 3.414437 3.885407 5.352008 2.482047 15 S 1.959865 2.751689 3.109510 2.751511 4.092564 16 O 2.667272 2.841616 2.375862 1.464426 4.750619 17 O 2.695930 3.909549 4.395445 3.825208 5.015248 18 H 3.825370 3.421861 2.198644 1.105026 5.541095 19 H 1.099896 2.174064 2.815842 2.702303 3.612893 6 7 8 9 10 6 H 0.000000 7 C 2.703370 0.000000 8 C 4.602891 2.806070 0.000000 9 H 3.755797 4.197854 3.374696 0.000000 10 C 4.860839 2.427822 1.395346 4.584310 0.000000 11 C 4.081136 1.394044 2.422770 4.908622 1.402997 12 H 5.550490 3.895105 1.089077 3.636015 2.157764 13 H 5.928296 3.410731 2.158319 5.511970 1.088264 14 H 4.777139 2.154933 3.407456 5.988262 2.160763 15 S 2.532825 3.751611 4.260792 3.061915 4.936715 16 O 3.633456 4.050703 3.391117 2.099847 4.427936 17 O 2.909859 4.893283 5.641860 3.792997 6.334892 18 H 4.917398 4.596925 2.725233 1.804814 4.094351 19 H 1.755321 3.352478 4.191409 2.238830 4.899433 11 12 13 14 15 11 C 0.000000 12 H 3.410940 0.000000 13 H 2.161780 2.488230 0.000000 14 H 1.089573 4.307480 2.484219 0.000000 15 S 4.721183 4.892239 5.916712 5.598964 0.000000 16 O 4.692670 3.714813 5.315005 5.705260 1.656417 17 O 6.011332 6.251616 7.339415 6.843111 1.451803 18 H 4.856166 2.517906 4.794633 5.923149 3.588798 19 H 4.560974 4.927075 5.978327 5.486059 2.514351 16 17 18 19 16 O 0.000000 17 O 2.756715 0.000000 18 H 2.012198 4.636563 0.000000 19 H 2.913721 2.894339 3.774572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728634 0.7235764 0.6056617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4270630716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= 0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640357812415E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008665357 0.002324317 -0.013341686 2 6 0.003738688 -0.001225845 -0.008413513 3 6 0.003731861 -0.001057499 -0.007133446 4 6 0.005232046 -0.000002138 -0.006012578 5 1 -0.000113946 -0.000057007 0.000229857 6 1 0.000625420 0.000021338 -0.001198106 7 6 0.001034632 -0.000456417 0.001074563 8 6 0.001879763 0.000066956 0.001762281 9 1 -0.000443377 0.000304246 -0.000064128 10 6 0.000068324 -0.000295241 0.002926138 11 6 -0.000843909 0.000581182 0.002525803 12 1 0.000074462 0.000004302 0.000328056 13 1 0.000005939 0.000113109 0.000332731 14 1 -0.000084529 0.000012163 0.000320775 15 16 -0.020511935 -0.016387267 0.017155568 16 8 -0.000339334 0.009172798 0.006195642 17 8 -0.002605121 0.007447254 0.003963735 18 1 0.000042777 0.000076927 -0.000306121 19 1 -0.000157118 -0.000643177 -0.000345569 ------------------------------------------------------------------- Cartesian Forces: Max 0.020511935 RMS 0.005439892 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 = 0.000003009 at pt 33 Maximum DWI gradient std dev = 0.004163708 at pt 35 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 = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 4.03567 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757573 -0.974847 0.914782 2 6 0 -0.635901 -0.601824 0.585074 3 6 0 -0.920860 0.774166 0.455657 4 6 0 0.253802 1.690788 0.640054 5 1 0 -1.387572 -2.607261 0.272221 6 1 0 0.938594 -2.056159 0.969329 7 6 0 -1.593393 -1.543683 0.169926 8 6 0 -2.139223 1.196590 -0.094620 9 1 0 0.709681 1.640892 1.643697 10 6 0 -3.059336 0.251686 -0.553388 11 6 0 -2.783276 -1.116288 -0.420581 12 1 0 -2.348263 2.259745 -0.204457 13 1 0 -3.985057 0.575442 -1.025295 14 1 0 -3.498662 -1.850261 -0.790199 15 16 0 1.843728 -0.235226 -0.494951 16 8 0 1.239302 1.312313 -0.357699 17 8 0 3.198081 -0.608577 -0.122656 18 1 0 0.048389 2.746427 0.381653 19 1 0 1.112685 -0.564573 1.873616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479738 0.000000 3 C 2.467181 1.411134 0.000000 4 C 2.726696 2.459809 1.501341 0.000000 5 H 2.771157 2.164409 3.418409 4.615477 0.000000 6 H 1.097716 2.177563 3.425225 3.823215 2.490125 7 C 2.530895 1.405787 2.430302 3.754324 1.088129 8 C 3.758385 2.440543 1.402019 2.551577 3.894719 9 H 2.715824 2.821533 2.195749 1.103456 4.932162 10 C 4.269508 2.810268 2.421619 3.804234 3.413210 11 C 3.786926 2.426362 2.794674 4.269480 2.156609 12 H 4.621850 3.426969 2.163371 2.794218 4.983763 13 H 5.353489 3.898216 3.409108 4.688850 4.308140 14 H 4.667853 3.412531 3.883921 5.354029 2.481630 15 S 1.927205 2.729360 3.092810 2.743288 4.081226 16 O 2.661273 2.840621 2.370116 1.452572 4.760287 17 O 2.677034 3.898762 4.383161 3.812818 5.017856 18 H 3.825578 3.423509 2.198802 1.106047 5.544000 19 H 1.101722 2.172391 2.817469 2.710352 3.603932 6 7 8 9 10 6 H 0.000000 7 C 2.704189 0.000000 8 C 4.602752 2.806601 0.000000 9 H 3.765018 4.197341 3.366809 0.000000 10 C 4.860891 2.428069 1.396395 4.578489 0.000000 11 C 4.082587 1.395416 2.422904 4.905511 1.401856 12 H 5.550516 3.895645 1.089063 3.626248 2.158628 13 H 5.928422 3.411642 2.158492 5.504478 1.088336 14 H 4.777821 2.155430 3.408109 5.985161 2.160386 15 S 2.505829 3.737368 4.251383 3.062629 4.927528 16 O 3.632910 4.057002 3.390728 2.096199 4.431875 17 O 2.897103 4.890629 5.634379 3.791075 6.330944 18 H 4.919620 4.598404 2.722953 1.803406 4.093407 19 H 1.752961 3.344260 4.189338 2.253741 4.895139 11 12 13 14 15 11 C 0.000000 12 H 3.410798 0.000000 13 H 2.161460 2.487920 0.000000 14 H 1.089546 4.307976 2.485132 0.000000 15 S 4.710729 4.886927 5.908738 5.588975 0.000000 16 O 4.699276 3.713723 5.318139 5.712901 1.667047 17 O 6.010255 6.244669 7.335812 6.843520 1.453364 18 H 4.856179 2.514821 4.791802 5.923204 3.589141 19 H 4.554804 4.926796 5.974136 5.478451 2.500600 16 17 18 19 16 O 0.000000 17 O 2.753521 0.000000 18 H 2.005392 4.629356 0.000000 19 H 2.918475 2.887198 3.784363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809418 0.7263680 0.6064479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6571512291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662621992535E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005373151 0.000185911 -0.009298211 2 6 0.003414673 -0.000964512 -0.007650341 3 6 0.003406797 -0.000784240 -0.006157588 4 6 0.002212356 0.001302270 -0.003296911 5 1 -0.000086105 -0.000055248 0.000210618 6 1 0.000369319 -0.000121407 -0.000887596 7 6 0.000943734 -0.000577494 0.000367989 8 6 0.001450340 0.000017402 0.001124606 9 1 -0.000328510 0.000251163 -0.000039968 10 6 -0.000018158 -0.000092835 0.002885460 11 6 -0.000666808 0.000303338 0.002706999 12 1 0.000036462 0.000003265 0.000314939 13 1 -0.000051865 0.000069122 0.000389414 14 1 -0.000140166 0.000021172 0.000404946 15 16 -0.016480878 -0.013372012 0.011789320 16 8 0.003374571 0.006719183 0.003580130 17 8 -0.002637524 0.007575278 0.004034481 18 1 -0.000059109 0.000117556 -0.000192555 19 1 -0.000112282 -0.000597912 -0.000285731 ------------------------------------------------------------------- Cartesian Forces: Max 0.016480878 RMS 0.004222974 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 = 0.000001742 at pt 33 Maximum DWI gradient std dev = 0.003465706 at pt 36 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 = 0.26815 NET REACTION COORDINATE UP TO THIS POINT = 4.30382 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764871 -0.976205 0.900989 2 6 0 -0.630273 -0.603369 0.572045 3 6 0 -0.914983 0.772935 0.445186 4 6 0 0.256717 1.693508 0.635068 5 1 0 -1.389091 -2.608551 0.276208 6 1 0 0.943838 -2.059731 0.953167 7 6 0 -1.591785 -1.544801 0.169994 8 6 0 -2.136848 1.196607 -0.093066 9 1 0 0.703513 1.646029 1.643311 10 6 0 -3.059534 0.251546 -0.548138 11 6 0 -2.784535 -1.115901 -0.415575 12 1 0 -2.347781 2.259873 -0.198125 13 1 0 -3.986822 0.576573 -1.016250 14 1 0 -3.502319 -1.849805 -0.780666 15 16 0 1.833728 -0.243371 -0.488588 16 8 0 1.245256 1.320340 -0.353479 17 8 0 3.194621 -0.598141 -0.117056 18 1 0 0.046989 2.749061 0.377668 19 1 0 1.110446 -0.576780 1.869520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481094 0.000000 3 C 2.467622 1.411158 0.000000 4 C 2.730623 2.463000 1.502129 0.000000 5 H 2.773888 2.164273 3.418739 4.620084 0.000000 6 H 1.099445 2.178088 3.425967 3.828854 2.490389 7 C 2.532090 1.404437 2.430163 3.757645 1.088085 8 C 3.758887 2.439683 1.400774 2.550734 3.895475 9 H 2.725972 2.826020 2.194841 1.103827 4.934513 10 C 4.270061 2.808380 2.420257 3.804834 3.413221 11 C 3.788290 2.424650 2.793535 4.271516 2.157274 12 H 4.622646 3.426536 2.162809 2.792560 4.984538 13 H 5.354018 3.896327 3.407426 4.688499 4.308557 14 H 4.669053 3.410583 3.882755 5.356279 2.481614 15 S 1.900112 2.706630 3.075747 2.738807 4.070080 16 O 2.660560 2.841630 2.367309 1.446958 4.772051 17 O 2.661397 3.886477 4.368617 3.801135 5.020640 18 H 3.829730 3.425676 2.198869 1.106541 5.547669 19 H 1.103184 2.171232 2.820074 2.721568 3.593664 6 7 8 9 10 6 H 0.000000 7 C 2.703312 0.000000 8 C 4.603147 2.807421 0.000000 9 H 3.777130 4.197672 3.359261 0.000000 10 C 4.860340 2.428346 1.396990 4.572479 0.000000 11 C 4.082283 1.396245 2.423057 4.902423 1.401110 12 H 5.551505 3.896484 1.089066 3.616364 2.159278 13 H 5.927909 3.412273 2.158498 5.496930 1.088409 14 H 4.776878 2.155673 3.408508 5.982102 2.160046 15 S 2.483893 3.723116 4.242104 3.064672 4.918588 16 O 3.636351 4.065939 3.394371 2.094452 4.439756 17 O 2.889229 4.887560 5.625501 3.786927 6.326315 18 H 4.925446 4.600648 2.720450 1.802653 4.092088 19 H 1.751172 3.335791 4.188264 2.271045 4.890800 11 12 13 14 15 11 C 0.000000 12 H 3.410848 0.000000 13 H 2.161197 2.487827 0.000000 14 H 1.089550 4.308336 2.485468 0.000000 15 S 4.700532 4.882173 5.901655 5.580264 0.000000 16 O 4.709389 3.717092 5.326077 5.724664 1.676229 17 O 6.008952 6.236429 7.332232 6.845148 1.454623 18 H 4.856408 2.511128 4.788981 5.923588 3.591307 19 H 4.547877 4.927584 5.969927 5.470071 2.488970 16 17 18 19 16 O 0.000000 17 O 2.745267 0.000000 18 H 2.002914 4.621267 0.000000 19 H 2.925570 2.879363 3.797076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871466 0.7290381 0.6071005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8344237004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679919582207E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002658552 -0.001480577 -0.005704784 2 6 0.002643771 -0.000761072 -0.006460757 3 6 0.002952004 -0.000535315 -0.005237635 4 6 0.001187251 0.001511967 -0.002296956 5 1 -0.000052102 -0.000047915 0.000147868 6 1 0.000139130 -0.000218357 -0.000599288 7 6 0.000791879 -0.000597988 -0.000238675 8 6 0.001159511 -0.000015727 0.000603850 9 1 -0.000258362 0.000214308 -0.000038483 10 6 -0.000192702 -0.000044406 0.002799741 11 6 -0.000702438 0.000109454 0.002694457 12 1 0.000018270 -0.000002495 0.000259760 13 1 -0.000098985 0.000037044 0.000429322 14 1 -0.000181228 0.000023348 0.000454116 15 16 -0.012353178 -0.010208144 0.006832940 16 8 0.004895712 0.004986762 0.002730178 17 8 -0.002425444 0.007469383 0.003983724 18 1 -0.000058153 0.000108786 -0.000178041 19 1 -0.000123485 -0.000549056 -0.000181337 ------------------------------------------------------------------- Cartesian Forces: Max 0.012353178 RMS 0.003227381 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 = 0.000001005 at pt 33 Maximum DWI gradient std dev = 0.003491051 at pt 36 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 = 0.26820 NET REACTION COORDINATE UP TO THIS POINT = 4.57202 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768801 -0.980853 0.890704 2 6 0 -0.625126 -0.604965 0.558646 3 6 0 -0.908648 0.771852 0.433953 4 6 0 0.259160 1.696697 0.630126 5 1 0 -1.390170 -2.610001 0.279088 6 1 0 0.945162 -2.066249 0.939706 7 6 0 -1.590245 -1.546199 0.168879 8 6 0 -2.134393 1.196558 -0.092183 9 1 0 0.697228 1.651536 1.642613 10 6 0 -3.060264 0.251410 -0.541708 11 6 0 -2.786430 -1.115773 -0.409475 12 1 0 -2.347374 2.259914 -0.192126 13 1 0 -3.990214 0.577389 -1.004020 14 1 0 -3.507952 -1.849282 -0.767986 15 16 0 1.824477 -0.251039 -0.484303 16 8 0 1.254340 1.327817 -0.348942 17 8 0 3.190812 -0.585315 -0.110203 18 1 0 0.045942 2.751763 0.372336 19 1 0 1.107013 -0.590802 1.866728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481414 0.000000 3 C 2.468691 1.411226 0.000000 4 C 2.738049 2.466722 1.502530 0.000000 5 H 2.772968 2.164166 3.419471 4.625059 0.000000 6 H 1.100721 2.178614 3.427421 3.837473 2.487139 7 C 2.530957 1.403315 2.430679 3.761572 1.088049 8 C 3.759750 2.438637 1.399873 2.549699 3.896358 9 H 2.738607 2.831149 2.193978 1.104116 4.937321 10 C 4.269896 2.806074 2.419137 3.805341 3.413297 11 C 3.787920 2.422688 2.792949 4.273918 2.157864 12 H 4.624462 3.425979 2.162461 2.790579 4.985415 13 H 5.354094 3.894060 3.406116 4.688332 4.308833 14 H 4.668622 3.408660 3.882188 5.359087 2.481946 15 S 1.880884 2.685808 3.059326 2.736028 4.059733 16 O 2.665038 2.844601 2.366545 1.443964 4.784796 17 O 2.650359 3.874162 4.352422 3.788172 5.023575 18 H 3.837142 3.428216 2.198883 1.106834 5.551543 19 H 1.104152 2.170618 2.823572 2.735086 3.582414 6 7 8 9 10 6 H 0.000000 7 C 2.700539 0.000000 8 C 4.603733 2.808374 0.000000 9 H 3.791764 4.198802 3.351805 0.000000 10 C 4.858967 2.428433 1.397360 4.566219 0.000000 11 C 4.080253 1.396645 2.423365 4.899483 1.400593 12 H 5.553154 3.897444 1.089071 3.606382 2.159747 13 H 5.926619 3.412501 2.158446 5.489132 1.088486 14 H 4.774254 2.155731 3.408888 5.979152 2.159754 15 S 2.469005 3.710043 4.233432 3.068266 4.910850 16 O 3.643609 4.076735 3.400980 2.093194 4.451024 17 O 2.887632 4.884639 5.615443 3.780718 6.321571 18 H 4.933937 4.603366 2.718143 1.802297 4.090936 19 H 1.750002 3.327262 4.187923 2.290466 4.886315 11 12 13 14 15 11 C 0.000000 12 H 3.411052 0.000000 13 H 2.160873 2.487767 0.000000 14 H 1.089569 4.308602 2.485361 0.000000 15 S 4.691890 4.877971 5.896357 5.574016 0.000000 16 O 4.722564 3.723673 5.338316 5.740120 1.684091 17 O 6.008192 6.226841 7.329251 6.848630 1.455528 18 H 4.857097 2.507688 4.786733 5.924535 3.593583 19 H 4.540439 4.929326 5.965533 5.461079 2.481440 16 17 18 19 16 O 0.000000 17 O 2.732580 0.000000 18 H 2.002022 4.610763 0.000000 19 H 2.934621 2.872370 3.812063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1917997 0.7313854 0.6075485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9599105121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693578739704E-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=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000877392 -0.002326600 -0.003248616 2 6 0.001756196 -0.000649852 -0.005059359 3 6 0.002456462 -0.000383312 -0.004415615 4 6 0.000968296 0.001191705 -0.001983115 5 1 -0.000027096 -0.000042150 0.000060646 6 1 -0.000012963 -0.000250224 -0.000390033 7 6 0.000514302 -0.000561891 -0.000662709 8 6 0.000964759 -0.000049560 0.000187492 9 1 -0.000212221 0.000177602 -0.000048270 10 6 -0.000417074 -0.000038516 0.002699125 11 6 -0.000896755 -0.000012741 0.002518798 12 1 0.000021634 -0.000007907 0.000174729 13 1 -0.000128829 0.000023015 0.000448937 14 1 -0.000204023 0.000025226 0.000454768 15 16 -0.008763768 -0.007422333 0.003300653 16 8 0.005299349 0.003593441 0.002499586 17 8 -0.002037475 0.007140829 0.003760899 18 1 -0.000017959 0.000075038 -0.000199313 19 1 -0.000140227 -0.000481769 -0.000098604 ------------------------------------------------------------------- Cartesian Forces: Max 0.008763768 RMS 0.002495021 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 = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003272138 at pt 36 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 = 0.26823 NET REACTION COORDINATE UP TO THIS POINT = 4.84025 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769823 -0.987814 0.883384 2 6 0 -0.621172 -0.606731 0.546087 3 6 0 -0.902276 0.770790 0.422388 4 6 0 0.261831 1.699444 0.624678 5 1 0 -1.390945 -2.611585 0.279707 6 1 0 0.943214 -2.074649 0.928734 7 6 0 -1.589257 -1.547773 0.166635 8 6 0 -2.131862 1.196401 -0.092146 9 1 0 0.690862 1.656977 1.641455 10 6 0 -3.061820 0.251291 -0.534133 11 6 0 -2.789403 -1.115848 -0.402626 12 1 0 -2.346497 2.259823 -0.187824 13 1 0 -3.995292 0.578221 -0.988806 14 1 0 -3.515528 -1.848668 -0.753208 15 16 0 1.816557 -0.257811 -0.481956 16 8 0 1.265698 1.334278 -0.343776 17 8 0 3.187123 -0.570507 -0.102422 18 1 0 0.046015 2.753813 0.365116 19 1 0 1.102473 -0.605594 1.865010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481168 0.000000 3 C 2.470045 1.411342 0.000000 4 C 2.747060 2.470692 1.502819 0.000000 5 H 2.769473 2.164012 3.420470 4.629865 0.000000 6 H 1.101513 2.179106 3.429102 3.847143 2.481498 7 C 2.528348 1.402403 2.431684 3.765734 1.088030 8 C 3.760615 2.437378 1.399204 2.548854 3.897176 9 H 2.752421 2.836483 2.193066 1.104403 4.940536 10 C 4.269219 2.803541 2.418355 3.806133 3.413242 11 C 3.786595 2.420843 2.793081 4.276827 2.158353 12 H 4.626670 3.425274 2.162255 2.788827 4.986208 13 H 5.353866 3.891618 3.405187 4.688664 4.308898 14 H 4.667305 3.407033 3.882354 5.362473 2.482500 15 S 1.868879 2.668546 3.044325 2.733617 4.050735 16 O 2.672812 2.849500 2.367412 1.441874 4.797532 17 O 2.643728 3.863287 4.335630 3.773418 5.027000 18 H 3.846073 3.430911 2.198845 1.107088 5.555146 19 H 1.104689 2.170371 2.827475 2.749237 3.571319 6 7 8 9 10 6 H 0.000000 7 C 2.696628 0.000000 8 C 4.604134 2.809248 0.000000 9 H 3.807451 4.200531 3.344439 0.000000 10 C 4.856982 2.428199 1.397643 4.559798 0.000000 11 C 4.077284 1.396770 2.423892 4.896843 1.400206 12 H 5.554866 3.898312 1.089077 3.596559 2.160050 13 H 5.924821 3.412315 2.158360 5.481061 1.088567 14 H 4.770783 2.155729 3.409396 5.976427 2.159554 15 S 2.460422 3.699222 4.225718 3.072862 4.905147 16 O 3.652952 4.088705 3.409654 2.091821 4.465032 17 O 2.891514 4.882750 5.604789 3.772812 6.317517 18 H 4.943347 4.606209 2.716205 1.802199 4.090221 19 H 1.749313 3.319276 4.187908 2.310547 4.881750 11 12 13 14 15 11 C 0.000000 12 H 3.411372 0.000000 13 H 2.160473 2.487546 0.000000 14 H 1.089583 4.308827 2.485049 0.000000 15 S 4.685871 4.874013 5.893507 5.570954 0.000000 16 O 4.738188 3.732145 5.354036 5.758377 1.690351 17 O 6.008858 6.216028 7.327505 6.854396 1.456117 18 H 4.858323 2.504772 4.785235 5.926051 3.594751 19 H 4.533126 4.931545 5.960947 5.452177 2.477725 16 17 18 19 16 O 0.000000 17 O 2.716308 0.000000 18 H 2.001308 4.597418 0.000000 19 H 2.944228 2.866668 3.827716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958303 0.7332092 0.6077261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0412210515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000035 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704700127627E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022507 -0.002433289 -0.001974839 2 6 0.001018228 -0.000613297 -0.003789891 3 6 0.001971357 -0.000343049 -0.003685089 4 6 0.000908290 0.000749321 -0.001823184 5 1 -0.000020360 -0.000040042 -0.000018170 6 1 -0.000081187 -0.000233401 -0.000269167 7 6 0.000161985 -0.000501674 -0.000869023 8 6 0.000811086 -0.000091228 -0.000131711 9 1 -0.000178181 0.000137792 -0.000059118 10 6 -0.000645848 -0.000007544 0.002575265 11 6 -0.001133308 -0.000057768 0.002267828 12 1 0.000037336 -0.000009640 0.000084558 13 1 -0.000142479 0.000023426 0.000448035 14 1 -0.000211108 0.000029510 0.000418581 15 16 -0.005954324 -0.005314396 0.001364960 16 8 0.005155949 0.002452609 0.002322909 17 8 -0.001555250 0.006616213 0.003409996 18 1 0.000017966 0.000036874 -0.000212478 19 1 -0.000137646 -0.000400417 -0.000059461 ------------------------------------------------------------------- Cartesian Forces: Max 0.006616213 RMS 0.001988278 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003176759 at pt 36 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 = 0.26854 NET REACTION COORDINATE UP TO THIS POINT = 5.10879 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769007 -0.995748 0.877592 2 6 0 -0.618579 -0.608801 0.534821 3 6 0 -0.896232 0.769534 0.410864 4 6 0 0.264768 1.701292 0.618687 5 1 0 -1.391929 -2.613307 0.277814 6 1 0 0.939414 -2.083662 0.919144 7 6 0 -1.589246 -1.549435 0.163586 8 6 0 -2.129324 1.196094 -0.093009 9 1 0 0.684458 1.661889 1.639806 10 6 0 -3.064416 0.251314 -0.525548 11 6 0 -2.793711 -1.115972 -0.395281 12 1 0 -2.344721 2.259612 -0.186034 13 1 0 -4.001937 0.579442 -0.971125 14 1 0 -3.524840 -1.847826 -0.737386 15 16 0 1.810238 -0.263633 -0.480868 16 8 0 1.278482 1.339442 -0.338132 17 8 0 3.184013 -0.554320 -0.094069 18 1 0 0.047180 2.754855 0.356282 19 1 0 1.097361 -0.620132 1.863534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480748 0.000000 3 C 2.471250 1.411476 0.000000 4 C 2.755960 2.474645 1.503092 0.000000 5 H 2.765118 2.163832 3.421554 4.634286 0.000000 6 H 1.101963 2.179510 3.430550 3.856333 2.475276 7 C 2.525417 1.401714 2.432906 3.769842 1.088029 8 C 3.761191 2.436014 1.398698 2.548217 3.897794 9 H 2.766072 2.841642 2.192071 1.104706 4.944058 10 C 4.268383 2.801124 2.417941 3.807252 3.413013 11 C 3.785184 2.419403 2.793820 4.280117 2.158717 12 H 4.628603 3.424470 2.162115 2.787244 4.986814 13 H 5.353586 3.889333 3.404619 4.689437 4.308786 14 H 4.665973 3.405884 3.883121 5.366218 2.483123 15 S 1.861603 2.655168 3.031106 2.731013 4.043568 16 O 2.681541 2.855965 2.369636 1.440158 4.809855 17 O 2.640311 3.854631 4.319254 3.757367 5.031598 18 H 3.854844 3.433554 2.198751 1.107337 5.558270 19 H 1.104982 2.170267 2.831226 2.762584 3.561435 6 7 8 9 10 6 H 0.000000 7 C 2.692655 0.000000 8 C 4.604173 2.809885 0.000000 9 H 3.822762 4.202566 3.337211 0.000000 10 C 4.854884 2.427700 1.397889 4.553299 0.000000 11 C 4.074354 1.396766 2.424547 4.894461 1.399901 12 H 5.556167 3.898951 1.089092 3.587044 2.160206 13 H 5.923023 3.411856 2.158247 5.472746 1.088648 14 H 4.767522 2.155761 3.410005 5.973887 2.159457 15 S 2.455783 3.691219 4.219169 3.077706 4.901981 16 O 3.662424 4.101365 3.419616 2.090233 4.481061 17 O 2.898916 4.882689 5.594238 3.763733 6.314910 18 H 4.952186 4.608898 2.714548 1.802257 4.089911 19 H 1.748926 3.312294 4.187868 2.329842 4.877245 11 12 13 14 15 11 C 0.000000 12 H 3.411736 0.000000 13 H 2.160055 2.487108 0.000000 14 H 1.089585 4.309027 2.484731 0.000000 15 S 4.682964 4.870049 5.893429 5.571222 0.000000 16 O 4.755531 3.741317 5.372254 5.778406 1.694989 17 O 6.011603 6.204319 7.327519 6.862632 1.456493 18 H 4.859919 2.502112 4.784327 5.927909 3.594505 19 H 4.526427 4.933720 5.956267 5.443965 2.476188 16 17 18 19 16 O 0.000000 17 O 2.697582 0.000000 18 H 2.000428 4.581832 0.000000 19 H 2.952976 2.861933 3.842555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002772 0.7344024 0.6075911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0897954341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713979418251E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000367768 -0.002161131 -0.001443087 2 6 0.000508626 -0.000610146 -0.002850203 3 6 0.001528009 -0.000365763 -0.003055109 4 6 0.000814906 0.000365380 -0.001664554 5 1 -0.000029416 -0.000037988 -0.000067471 6 1 -0.000095715 -0.000197052 -0.000208177 7 6 -0.000173133 -0.000431680 -0.000895791 8 6 0.000662379 -0.000127119 -0.000347154 9 1 -0.000152143 0.000099922 -0.000066705 10 6 -0.000833150 0.000056085 0.002410174 11 6 -0.001321186 -0.000035866 0.002023035 12 1 0.000052585 -0.000008856 0.000011371 13 1 -0.000143670 0.000030381 0.000429202 14 1 -0.000208533 0.000034998 0.000370079 15 16 -0.003783854 -0.003821563 0.000513239 16 8 0.004678923 0.001584969 0.002082932 17 8 -0.001050004 0.005941760 0.003015642 18 1 0.000036168 0.000005347 -0.000207396 19 1 -0.000123025 -0.000321677 -0.000050027 ------------------------------------------------------------------- Cartesian Forces: Max 0.005941760 RMS 0.001617202 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003643653 at pt 36 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 = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 5.37758 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767249 -1.003810 0.872104 2 6 0 -0.617160 -0.611258 0.524562 3 6 0 -0.890743 0.767921 0.399512 4 6 0 0.267739 1.702138 0.612271 5 1 0 -1.393724 -2.615153 0.273969 6 1 0 0.934900 -2.092553 0.909845 7 6 0 -1.590444 -1.551116 0.160117 8 6 0 -2.126905 1.195648 -0.094682 9 1 0 0.677944 1.666014 1.637696 10 6 0 -3.068137 0.251628 -0.516120 11 6 0 -2.799435 -1.115951 -0.387469 12 1 0 -2.341985 2.259343 -0.186778 13 1 0 -4.009964 0.581305 -0.951535 14 1 0 -3.535748 -1.846598 -0.720905 15 16 0 1.805686 -0.268609 -0.480399 16 8 0 1.291869 1.343314 -0.332264 17 8 0 3.181853 -0.537322 -0.085326 18 1 0 0.049014 2.754845 0.346379 19 1 0 1.091984 -0.633986 1.861650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480362 0.000000 3 C 2.472107 1.411602 0.000000 4 C 2.763906 2.478414 1.503365 0.000000 5 H 2.761158 2.163664 3.422563 4.638308 0.000000 6 H 1.102221 2.179809 3.431578 3.864367 2.469805 7 C 2.522932 1.401227 2.434097 3.773718 1.088042 8 C 3.761439 2.434688 1.398311 2.547672 3.898161 9 H 2.778861 2.846459 2.190993 1.105021 4.947721 10 C 4.267724 2.799085 2.417846 3.808583 3.412672 11 C 3.784222 2.418437 2.794891 4.283533 2.158965 12 H 4.629982 3.423649 2.161984 2.785608 4.987203 13 H 5.353505 3.887440 3.404363 4.690468 4.308586 14 H 4.665164 3.405203 3.884211 5.370046 2.483690 15 S 1.856916 2.645286 3.019830 2.728195 4.038758 16 O 2.689744 2.863371 2.372841 1.438661 4.821762 17 O 2.639052 3.848367 4.304041 3.740840 5.038093 18 H 3.862607 3.436013 2.198598 1.107579 5.560900 19 H 1.105180 2.170136 2.834501 2.774491 3.553097 6 7 8 9 10 6 H 0.000000 7 C 2.689350 0.000000 8 C 4.603910 2.810236 0.000000 9 H 3.837007 4.204611 3.330099 0.000000 10 C 4.853129 2.427088 1.398106 4.546705 0.000000 11 C 4.072104 1.396739 2.425183 4.892114 1.399651 12 H 5.556937 3.899327 1.089122 3.577809 2.160251 13 H 5.921649 3.411314 2.158130 5.464173 1.088720 14 H 4.765137 2.155856 3.410609 5.971318 2.159432 15 S 2.453124 3.686297 4.214036 3.082352 4.901640 16 O 3.670892 4.114353 3.430199 2.088489 4.498359 17 O 2.908248 4.884961 5.584459 3.754072 6.314301 18 H 4.959794 4.611270 2.712978 1.802389 4.089820 19 H 1.748722 3.306321 4.187605 2.347676 4.872853 11 12 13 14 15 11 C 0.000000 12 H 3.412059 0.000000 13 H 2.159682 2.486528 0.000000 14 H 1.089579 4.309189 2.484508 0.000000 15 S 4.683350 4.866203 5.896279 5.574837 0.000000 16 O 4.773866 3.750356 5.391993 5.799351 1.698307 17 O 6.016802 6.192287 7.329657 6.873451 1.456751 18 H 4.861610 2.499330 4.783738 5.929830 3.593150 19 H 4.520394 4.935539 5.951538 5.436535 2.475492 16 17 18 19 16 O 0.000000 17 O 2.677650 0.000000 18 H 1.999416 4.565021 0.000000 19 H 2.960224 2.857904 3.855905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2057834 0.7349285 0.6071118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1132854967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000354 -0.000194 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721793925393E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000447159 -0.001799420 -0.001250543 2 6 0.000194734 -0.000607138 -0.002235547 3 6 0.001142424 -0.000399658 -0.002537173 4 6 0.000668572 0.000088009 -0.001484711 5 1 -0.000045951 -0.000033776 -0.000086141 6 1 -0.000087320 -0.000159816 -0.000178385 7 6 -0.000437938 -0.000357488 -0.000813090 8 6 0.000505077 -0.000143508 -0.000460536 9 1 -0.000132442 0.000067673 -0.000069984 10 6 -0.000951169 0.000133387 0.002201947 11 6 -0.001428741 0.000022944 0.001821543 12 1 0.000059602 -0.000007868 -0.000034878 13 1 -0.000135687 0.000037870 0.000396666 14 1 -0.000200560 0.000040665 0.000326709 15 16 -0.002059038 -0.002743857 0.000212563 16 8 0.003998153 0.000965857 0.001790265 17 8 -0.000574182 0.005169611 0.002642809 18 1 0.000039333 -0.000016263 -0.000188996 19 1 -0.000107708 -0.000257226 -0.000052519 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169611 RMS 0.001325152 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004421056 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 5.64648 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765082 -1.011690 0.866166 2 6 0 -0.616631 -0.614112 0.514759 3 6 0 -0.885948 0.765888 0.388302 4 6 0 0.270454 1.702052 0.605573 5 1 0 -1.396792 -2.617065 0.269029 6 1 0 0.930265 -2.101096 0.900017 7 6 0 -1.592926 -1.552756 0.156553 8 6 0 -2.124778 1.195124 -0.096978 9 1 0 0.671195 1.669229 1.635183 10 6 0 -3.072962 0.252346 -0.506037 11 6 0 -2.806555 -1.115624 -0.379071 12 1 0 -2.338551 2.259087 -0.189520 13 1 0 -4.019141 0.583913 -0.930594 14 1 0 -3.548213 -1.844865 -0.703596 15 16 0 1.803096 -0.272799 -0.480139 16 8 0 1.305088 1.346021 -0.326447 17 8 0 3.180919 -0.520077 -0.076211 18 1 0 0.051046 2.753901 0.335926 19 1 0 1.086365 -0.647246 1.859026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480097 0.000000 3 C 2.472658 1.411709 0.000000 4 C 2.770733 2.481891 1.503620 0.000000 5 H 2.758170 2.163529 3.423385 4.641955 0.000000 6 H 1.102378 2.180008 3.432212 3.871173 2.465677 7 C 2.521211 1.400898 2.435084 3.777244 1.088060 8 C 3.761511 2.433529 1.398013 2.547095 3.898296 9 H 2.790615 2.850876 2.189847 1.105336 4.951290 10 C 4.267472 2.797559 2.417975 3.809955 3.412301 11 C 3.783915 2.417894 2.796012 4.286818 2.159118 12 H 4.630874 3.422906 2.161846 2.783768 4.987388 13 H 5.353791 3.886049 3.404335 4.691552 4.308372 14 H 4.665067 3.404896 3.885349 5.373710 2.484131 15 S 1.853638 2.638447 3.010651 2.725399 4.036846 16 O 2.696801 2.871020 2.376564 1.437320 4.833301 17 O 2.639323 3.844409 4.290558 3.724714 5.046978 18 H 3.869196 3.438210 2.198385 1.107807 5.563092 19 H 1.105357 2.169873 2.837252 2.784970 3.546033 6 7 8 9 10 6 H 0.000000 7 C 2.686988 0.000000 8 C 4.603515 2.810336 0.000000 9 H 3.850058 4.206397 3.323044 0.000000 10 C 4.851959 2.426505 1.398289 4.539945 0.000000 11 C 4.070755 1.396737 2.425686 4.889517 1.399441 12 H 5.557287 3.899470 1.089165 3.568759 2.160220 13 H 5.920897 3.410830 2.158032 5.455307 1.088778 14 H 4.763822 2.156000 3.411112 5.968430 2.159442 15 S 2.451395 3.684648 4.210678 3.086627 4.904324 16 O 3.677951 4.127309 3.440844 2.086691 4.516160 17 O 2.918576 4.889806 5.576089 3.744416 6.316045 18 H 4.966108 4.613254 2.711347 1.802545 4.089757 19 H 1.748642 3.301055 4.187090 2.364007 4.868552 11 12 13 14 15 11 C 0.000000 12 H 3.412276 0.000000 13 H 2.159390 2.485916 0.000000 14 H 1.089572 4.309290 2.484404 0.000000 15 S 4.687159 4.862936 5.902145 5.581921 0.000000 16 O 4.792502 3.758795 5.412320 5.820526 1.700651 17 O 6.024637 6.180707 7.334141 6.886937 1.456949 18 H 4.863161 2.496219 4.783236 5.931604 3.591177 19 H 4.514786 4.936939 5.946758 5.429608 2.474997 16 17 18 19 16 O 0.000000 17 O 2.657759 0.000000 18 H 1.998370 4.548065 0.000000 19 H 2.966015 2.854552 3.867754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2125807 0.7347786 0.6062602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142591200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728386451381E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420748 -0.001474136 -0.001191352 2 6 0.000017392 -0.000587824 -0.001852682 3 6 0.000818714 -0.000416713 -0.002121706 4 6 0.000495013 -0.000089819 -0.001294471 5 1 -0.000062329 -0.000027979 -0.000083757 6 1 -0.000072981 -0.000128506 -0.000164878 7 6 -0.000618918 -0.000282825 -0.000681331 8 6 0.000343020 -0.000139845 -0.000488091 9 1 -0.000116940 0.000041771 -0.000069600 10 6 -0.000998492 0.000203568 0.001966067 11 6 -0.001459178 0.000088442 0.001664588 12 1 0.000057236 -0.000007427 -0.000055758 13 1 -0.000121908 0.000043037 0.000355465 14 1 -0.000188613 0.000045874 0.000293685 15 16 -0.000678971 -0.001922079 0.000149751 16 8 0.003233252 0.000541461 0.001466642 17 8 -0.000164060 0.004351930 0.002329606 18 1 0.000033976 -0.000028591 -0.000164090 19 1 -0.000095466 -0.000210339 -0.000058088 ------------------------------------------------------------------- Cartesian Forces: Max 0.004351930 RMS 0.001090998 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005360924 at pt 36 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 5.91537 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762788 -1.019341 0.859320 2 6 0 -0.616739 -0.617300 0.504926 3 6 0 -0.881946 0.763464 0.377192 4 6 0 0.272658 1.701174 0.598735 5 1 0 -1.401354 -2.618965 0.263781 6 1 0 0.925750 -2.109309 0.888967 7 6 0 -1.596652 -1.554291 0.153138 8 6 0 -2.123141 1.194596 -0.099642 9 1 0 0.664151 1.671469 1.632313 10 6 0 -3.078795 0.253519 -0.495503 11 6 0 -2.814969 -1.114901 -0.369951 12 1 0 -2.334853 2.258904 -0.193488 13 1 0 -4.029204 0.587244 -0.908877 14 1 0 -3.562164 -1.842581 -0.685130 15 16 0 1.802663 -0.276176 -0.479859 16 8 0 1.317445 1.347715 -0.320999 17 8 0 3.181380 -0.503202 -0.066611 18 1 0 0.052905 2.752212 0.325374 19 1 0 1.080459 -0.660284 1.855502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479976 0.000000 3 C 2.473053 1.411793 0.000000 4 C 2.776569 2.484985 1.503826 0.000000 5 H 2.756261 2.163431 3.423955 4.645224 0.000000 6 H 1.102482 2.180104 3.432565 3.876925 2.462929 7 C 2.520282 1.400691 2.435773 3.780335 1.088077 8 C 3.761610 2.432635 1.397788 2.546410 3.898242 9 H 2.801376 2.854847 2.188657 1.105637 4.954495 10 C 4.267725 2.796587 2.418219 3.811207 3.411962 11 C 3.784255 2.417691 2.796972 4.289764 2.159197 12 H 4.631488 3.422316 2.161702 2.781689 4.987396 13 H 5.354514 3.885187 3.404447 4.692521 4.308189 14 H 4.665647 3.404861 3.886331 5.377023 2.484412 15 S 1.851225 2.634326 3.003749 2.722901 4.038240 16 O 2.702545 2.878281 2.380365 1.436114 4.844417 17 O 2.640707 3.842575 4.279254 3.709801 5.058365 18 H 3.874744 3.440097 2.198124 1.108015 5.564908 19 H 1.105539 2.169421 2.839629 2.794368 3.539690 6 7 8 9 10 6 H 0.000000 7 C 2.685517 0.000000 8 C 4.603138 2.810243 0.000000 9 H 3.862031 4.207698 3.316033 0.000000 10 C 4.851402 2.426038 1.398430 4.532972 0.000000 11 C 4.070222 1.396776 2.425998 4.886430 1.399264 12 H 5.557386 3.899430 1.089212 3.559867 2.160146 13 H 5.920744 3.410477 2.157965 5.446170 1.088819 14 H 4.763434 2.156164 3.411456 5.964968 2.159454 15 S 2.450110 3.686408 4.209473 3.090437 4.910137 16 O 3.683539 4.139856 3.451098 2.084955 4.533722 17 O 2.929262 4.897210 5.569699 3.735235 6.320313 18 H 4.971306 4.614832 2.709609 1.802697 4.089602 19 H 1.748656 3.296091 4.186433 2.379117 4.864325 11 12 13 14 15 11 C 0.000000 12 H 3.412362 0.000000 13 H 2.159190 2.485368 0.000000 14 H 1.089568 4.309314 2.484399 0.000000 15 S 4.694471 4.860831 5.911025 5.592596 0.000000 16 O 4.810792 3.766405 5.432363 5.841333 1.702261 17 O 6.035096 6.170426 7.341049 6.903035 1.457112 18 H 4.864436 2.492781 4.782685 5.933125 3.589037 19 H 4.509288 4.938054 5.941950 5.422785 2.474476 16 17 18 19 16 O 0.000000 17 O 2.639102 0.000000 18 H 1.997366 4.531967 0.000000 19 H 2.970754 2.851852 3.878439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206401 0.7339657 0.6050211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0929012618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.733961928825E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.55D-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 -0.000360510 -0.001213726 -0.001183650 2 6 -0.000076221 -0.000548948 -0.001606706 3 6 0.000555570 -0.000409026 -0.001784678 4 6 0.000326114 -0.000191621 -0.001110974 5 1 -0.000073942 -0.000021784 -0.000071144 6 1 -0.000059327 -0.000103616 -0.000161132 7 6 -0.000721956 -0.000211917 -0.000540847 8 6 0.000188755 -0.000124123 -0.000454100 9 1 -0.000103118 0.000021741 -0.000066612 10 6 -0.000990595 0.000252840 0.001726887 11 6 -0.001426536 0.000140615 0.001537052 12 1 0.000048222 -0.000007191 -0.000058688 13 1 -0.000105983 0.000045123 0.000311035 14 1 -0.000172924 0.000049940 0.000268715 15 16 0.000388499 -0.001270922 0.000169802 16 8 0.002487335 0.000263180 0.001130855 17 8 0.000156751 0.003542350 0.002096403 18 1 0.000025478 -0.000033728 -0.000137897 19 1 -0.000085613 -0.000179188 -0.000064323 ------------------------------------------------------------------- Cartesian Forces: Max 0.003542350 RMS 0.000909414 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006371513 at pt 36 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 = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 6.18420 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760524 -1.026775 0.851279 2 6 0 -0.617292 -0.620695 0.494793 3 6 0 -0.878807 0.760752 0.366238 4 6 0 0.274199 1.699668 0.591885 5 1 0 -1.407350 -2.620764 0.258786 6 1 0 0.921439 -2.117251 0.876099 7 6 0 -1.601467 -1.555665 0.150040 8 6 0 -2.122165 1.194126 -0.102385 9 1 0 0.656924 1.672702 1.629107 10 6 0 -3.085469 0.255120 -0.484721 11 6 0 -2.824455 -1.113774 -0.360078 12 1 0 -2.331351 2.258831 -0.197898 13 1 0 -4.039858 0.591163 -0.886955 14 1 0 -3.577347 -1.839793 -0.665376 15 16 0 1.804472 -0.278665 -0.479461 16 8 0 1.328382 1.348567 -0.316290 17 8 0 3.183241 -0.487364 -0.056326 18 1 0 0.054357 2.749990 0.315112 19 1 0 1.074305 -0.673524 1.850978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479987 0.000000 3 C 2.473443 1.411847 0.000000 4 C 2.781598 2.487623 1.503962 0.000000 5 H 2.755273 2.163370 3.424261 4.648086 0.000000 6 H 1.102564 2.180084 3.432746 3.881825 2.461271 7 C 2.520012 1.400580 2.436138 3.782928 1.088092 8 C 3.761884 2.432044 1.397627 2.545613 3.898050 9 H 2.811214 2.858315 2.187455 1.105909 4.957102 10 C 4.268467 2.796139 2.418502 3.812239 3.411686 11 C 3.785106 2.417746 2.797665 4.292242 2.159213 12 H 4.632026 3.421913 2.161567 2.779444 4.987263 13 H 5.355636 3.884814 3.404629 4.693275 4.308051 14 H 4.666729 3.405013 3.887053 5.379860 2.484528 15 S 1.849423 2.632698 2.999263 2.720904 4.043049 16 O 2.707014 2.884700 2.383915 1.435046 4.854949 17 O 2.642777 3.842599 4.270432 3.696731 5.071905 18 H 3.879445 3.441644 2.197834 1.108200 5.566395 19 H 1.105732 2.168763 2.841874 2.803129 3.533473 6 7 8 9 10 6 H 0.000000 7 C 2.684696 0.000000 8 C 4.602844 2.810016 0.000000 9 H 3.873078 4.208363 3.309145 0.000000 10 C 4.851318 2.425722 1.398522 4.525849 0.000000 11 C 4.070236 1.396849 2.426111 4.882756 1.399119 12 H 5.557355 3.899252 1.089256 3.551237 2.160050 13 H 5.921007 3.410275 2.157929 5.436915 1.088841 14 H 4.763633 2.156324 3.411623 5.960815 2.159454 15 S 2.449018 3.691534 4.210675 3.093664 4.918991 16 O 3.687720 4.151631 3.460619 2.083384 4.550392 17 O 2.939676 4.906861 5.565687 3.726775 6.327048 18 H 4.975597 4.616022 2.707816 1.802836 4.089329 19 H 1.748744 3.291067 4.185830 2.393369 4.860205 11 12 13 14 15 11 C 0.000000 12 H 3.412318 0.000000 13 H 2.159077 2.484936 0.000000 14 H 1.089567 4.309264 2.484464 0.000000 15 S 4.705171 4.860370 5.922740 5.606752 0.000000 16 O 4.828156 3.773095 5.451359 5.861200 1.703282 17 O 6.047898 6.162172 7.350260 6.921384 1.457259 18 H 4.865399 2.489180 4.782059 5.934369 3.587060 19 H 4.503656 4.939139 5.937203 5.415726 2.473865 16 17 18 19 16 O 0.000000 17 O 2.622733 0.000000 18 H 1.996446 4.517560 0.000000 19 H 2.974972 2.849575 3.888396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297543 0.7325418 0.6034101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0497007944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000481 -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) = -0.738719025160E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000296312 -0.001012274 -0.001193528 2 6 -0.000122992 -0.000495276 -0.001431179 3 6 0.000350794 -0.000380311 -0.001504515 4 6 0.000185792 -0.000240947 -0.000948271 5 1 -0.000079171 -0.000016005 -0.000056239 6 1 -0.000048210 -0.000083565 -0.000162879 7 6 -0.000760280 -0.000149371 -0.000415549 8 6 0.000055833 -0.000104559 -0.000382869 9 1 -0.000089156 0.000006910 -0.000061876 10 6 -0.000946943 0.000276379 0.001507834 11 6 -0.001347147 0.000171019 0.001422109 12 1 0.000036278 -0.000006738 -0.000051570 13 1 -0.000090999 0.000044452 0.000268464 14 1 -0.000154266 0.000052234 0.000247527 15 16 0.001155859 -0.000756013 0.000197606 16 8 0.001834659 0.000092684 0.000801489 17 8 0.000375863 0.002795041 0.001948100 18 1 0.000017100 -0.000033953 -0.000113714 19 1 -0.000076704 -0.000159708 -0.000070940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795041 RMS 0.000776971 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007322889 at pt 36 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 = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 6.45300 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758377 -1.033978 0.841928 2 6 0 -0.618151 -0.624134 0.484331 3 6 0 -0.876534 0.757908 0.355608 4 6 0 0.275063 1.697713 0.585127 5 1 0 -1.414453 -2.622394 0.254326 6 1 0 0.917358 -2.124936 0.861043 7 6 0 -1.607102 -1.556837 0.147336 8 6 0 -2.121945 1.193747 -0.104915 9 1 0 0.649802 1.672956 1.625566 10 6 0 -3.092754 0.257052 -0.473867 11 6 0 -2.834663 -1.112314 -0.349584 12 1 0 -2.328419 2.258871 -0.202081 13 1 0 -4.050797 0.595460 -0.865303 14 1 0 -3.593281 -1.836631 -0.644576 15 16 0 1.808401 -0.280216 -0.478953 16 8 0 1.337557 1.348774 -0.312686 17 8 0 3.186296 -0.473141 -0.045126 18 1 0 0.055317 2.747452 0.305447 19 1 0 1.068071 -0.687267 1.845410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480093 0.000000 3 C 2.473923 1.411868 0.000000 4 C 2.785978 2.489772 1.504024 0.000000 5 H 2.754911 2.163340 3.424332 4.650507 0.000000 6 H 1.102647 2.179933 3.432827 3.886041 2.460268 7 C 2.520184 1.400544 2.436216 3.785010 1.088105 8 C 3.762383 2.431728 1.397529 2.544757 3.897760 9 H 2.820172 2.861249 2.186278 1.106145 4.958980 10 C 4.269577 2.796121 2.418784 3.813026 3.411476 11 C 3.786261 2.417987 2.798088 4.294221 2.159177 12 H 4.632614 3.421680 2.161453 2.777178 4.987022 13 H 5.357039 3.884840 3.404844 4.693802 4.307953 14 H 4.668069 3.405287 3.887507 5.382178 2.484499 15 S 1.848089 2.633316 2.997177 2.719484 4.050961 16 O 2.710367 2.890051 2.387036 1.434127 4.864693 17 O 2.645032 3.844079 4.264113 3.685797 5.086832 18 H 3.883467 3.442841 2.197533 1.108360 5.567592 19 H 1.105936 2.167917 2.844209 2.811636 3.526924 6 7 8 9 10 6 H 0.000000 7 C 2.684216 0.000000 8 C 4.602618 2.809699 0.000000 9 H 3.883306 4.208366 3.302543 0.000000 10 C 4.851480 2.425541 1.398568 4.518753 0.000000 11 C 4.070465 1.396939 2.426056 4.878570 1.399007 12 H 5.557253 3.898976 1.089294 3.543077 2.159943 13 H 5.921435 3.410200 2.157918 5.427805 1.088847 14 H 4.764018 2.156459 3.411635 5.956047 2.159439 15 S 2.447966 3.699684 4.214273 3.096165 4.930518 16 O 3.690646 4.162356 3.469201 2.082048 4.565686 17 O 2.949178 4.918140 5.564127 3.718971 6.335888 18 H 4.979153 4.616876 2.706080 1.802961 4.088982 19 H 1.748881 3.285750 4.185473 2.407058 4.856259 11 12 13 14 15 11 C 0.000000 12 H 3.412173 0.000000 13 H 2.159036 2.484630 0.000000 14 H 1.089567 4.309155 2.484574 0.000000 15 S 4.718810 4.861780 5.936858 5.623880 0.000000 16 O 4.844144 3.778874 5.468750 5.879636 1.703804 17 O 6.062441 6.156347 7.361394 6.941261 1.457402 18 H 4.866091 2.485658 4.781412 5.935371 3.585438 19 H 4.497777 4.940454 5.932635 5.408259 2.473144 16 17 18 19 16 O 0.000000 17 O 2.609367 0.000000 18 H 1.995627 4.505347 0.000000 19 H 2.979171 2.847254 3.898006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2395866 0.7306147 0.6014876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9872292313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742845716464E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.92D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239347 -0.000857740 -0.001202301 2 6 -0.000144269 -0.000434916 -0.001289753 3 6 0.000200873 -0.000339270 -0.001269033 4 6 0.000085185 -0.000256698 -0.000814297 5 1 -0.000078604 -0.000011134 -0.000043477 6 1 -0.000039758 -0.000066788 -0.000166286 7 6 -0.000749773 -0.000098761 -0.000317390 8 6 -0.000046602 -0.000085719 -0.000293947 9 1 -0.000074573 -0.000003444 -0.000056222 10 6 -0.000883769 0.000277426 0.001323705 11 6 -0.001238006 0.000180954 0.001309194 12 1 0.000024420 -0.000005896 -0.000040116 13 1 -0.000078538 0.000041838 0.000231417 14 1 -0.000134472 0.000052364 0.000227005 15 16 0.001649125 -0.000364925 0.000203486 16 8 0.001311975 -0.000003748 0.000496376 17 8 0.000493786 0.002155230 0.001872447 18 1 0.000010360 -0.000031326 -0.000093236 19 1 -0.000068011 -0.000147448 -0.000077573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155230 RMS 0.000685154 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008100290 at pt 36 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 = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 6.72181 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756390 -1.040925 0.831338 2 6 0 -0.619209 -0.627471 0.473671 3 6 0 -0.875040 0.755081 0.345493 4 6 0 0.275373 1.695478 0.578517 5 1 0 -1.422192 -2.623816 0.250412 6 1 0 0.913516 -2.132344 0.843779 7 6 0 -1.613220 -1.557799 0.145002 8 6 0 -2.122460 1.193470 -0.106979 9 1 0 0.643158 1.672340 1.621679 10 6 0 -3.100388 0.259186 -0.463049 11 6 0 -2.845179 -1.110633 -0.338732 12 1 0 -2.326266 2.259009 -0.205542 13 1 0 -4.061748 0.599910 -0.844195 14 1 0 -3.609379 -1.833263 -0.623260 15 16 0 1.814099 -0.280876 -0.478404 16 8 0 1.344900 1.348529 -0.310458 17 8 0 3.190156 -0.460831 -0.032818 18 1 0 0.055832 2.744789 0.296541 19 1 0 1.061983 -0.701614 1.838832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480251 0.000000 3 C 2.474519 1.411853 0.000000 4 C 2.789838 2.491458 1.504028 0.000000 5 H 2.754857 2.163335 3.424231 4.652492 0.000000 6 H 1.102742 2.179649 3.432848 3.889706 2.459504 7 C 2.520568 1.400568 2.436087 3.786626 1.088115 8 C 3.763075 2.431613 1.397487 2.543918 3.897406 9 H 2.828297 2.863673 2.185164 1.106339 4.960141 10 C 4.270885 2.796400 2.419054 3.813602 3.411315 11 C 3.787508 2.418343 2.798303 4.295748 2.159098 12 H 4.633298 3.421570 2.161365 2.775039 4.986705 13 H 5.358563 3.885139 3.405076 4.694145 4.307880 14 H 4.669432 3.405629 3.887752 5.384012 2.484364 15 S 1.847118 2.635823 2.997245 2.718591 4.061295 16 O 2.712846 2.894332 2.389684 1.433367 4.873490 17 O 2.646978 3.846500 4.259974 3.676869 5.102203 18 H 3.886955 3.443718 2.197239 1.108495 5.568537 19 H 1.106148 2.166926 2.846766 2.820141 3.519810 6 7 8 9 10 6 H 0.000000 7 C 2.683800 0.000000 8 C 4.602404 2.809324 0.000000 9 H 3.892793 4.207804 3.296394 0.000000 10 C 4.851664 2.425455 1.398576 4.511898 0.000000 11 C 4.070628 1.397025 2.425886 4.874079 1.398926 12 H 5.557090 3.898634 1.089324 3.535590 2.159830 13 H 5.921801 3.410207 2.157925 5.419112 1.088842 14 H 4.764267 2.156562 3.411537 5.950888 2.159417 15 S 2.446866 3.710213 4.219970 3.097823 4.944096 16 O 3.692538 4.171890 3.476785 2.080974 4.579360 17 O 2.957273 4.930251 5.564719 3.711466 6.346217 18 H 4.982120 4.617463 2.704510 1.803078 4.088633 19 H 1.749046 3.280064 4.185474 2.420377 4.852538 11 12 13 14 15 11 C 0.000000 12 H 3.411965 0.000000 13 H 2.159049 2.484429 0.000000 14 H 1.089565 4.309009 2.484709 0.000000 15 S 4.734646 4.864987 5.952744 5.643137 0.000000 16 O 4.858502 3.783840 5.484264 5.896315 1.703912 17 O 6.077918 6.152908 7.373847 6.961743 1.457555 18 H 4.866592 2.482430 4.780821 5.936191 3.584228 19 H 4.491658 4.942164 5.928340 5.400384 2.472303 16 17 18 19 16 O 0.000000 17 O 2.599200 0.000000 18 H 1.994915 4.495383 0.000000 19 H 2.983718 2.844322 3.907517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2497597 0.7283372 0.5993518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9104650502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.746500230471E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.86D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192592 -0.000739279 -0.001199053 2 6 -0.000150604 -0.000375502 -0.001167073 3 6 0.000098655 -0.000294636 -0.001072039 4 6 0.000023346 -0.000252780 -0.000710418 5 1 -0.000073996 -0.000007394 -0.000034546 6 1 -0.000033547 -0.000052446 -0.000168450 7 6 -0.000706964 -0.000061168 -0.000249412 8 6 -0.000116580 -0.000068926 -0.000200792 9 1 -0.000059917 -0.000010125 -0.000050634 10 6 -0.000812165 0.000264107 0.001178023 11 6 -0.001114948 0.000177120 0.001195368 12 1 0.000014387 -0.000004715 -0.000027562 13 1 -0.000068599 0.000038220 0.000201465 14 1 -0.000115600 0.000050402 0.000206043 15 16 0.001918445 -0.000087448 0.000186935 16 8 0.000919578 -0.000055793 0.000228383 17 8 0.000525032 0.001646745 0.001844082 18 1 0.000005639 -0.000027515 -0.000076934 19 1 -0.000059568 -0.000138867 -0.000083387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918445 RMS 0.000621356 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008690306 at pt 36 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.99070 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754573 -1.047605 0.819712 2 6 0 -0.620380 -0.630612 0.462977 3 6 0 -0.874167 0.752380 0.336025 4 6 0 0.275319 1.693107 0.572051 5 1 0 -1.430103 -2.625033 0.246866 6 1 0 0.909902 -2.139454 0.824583 7 6 0 -1.619500 -1.558572 0.142928 8 6 0 -2.123598 1.193290 -0.108396 9 1 0 0.637315 1.671025 1.617425 10 6 0 -3.108129 0.261415 -0.452295 11 6 0 -2.855632 -1.108838 -0.327810 12 1 0 -2.324931 2.259231 -0.207958 13 1 0 -4.072507 0.604353 -0.823672 14 1 0 -3.625131 -1.829826 -0.602014 15 16 0 1.821099 -0.280784 -0.477890 16 8 0 1.350557 1.347977 -0.309736 17 8 0 3.194378 -0.450391 -0.019305 18 1 0 0.056022 2.742134 0.288399 19 1 0 1.056229 -0.716515 1.831358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480419 0.000000 3 C 2.475216 1.411804 0.000000 4 C 2.793300 2.492759 1.503993 0.000000 5 H 2.754858 2.163347 3.424023 4.654089 0.000000 6 H 1.102853 2.179249 3.432826 3.892942 2.458692 7 C 2.520981 1.400635 2.435837 3.787862 1.088124 8 C 3.763890 2.431615 1.397494 2.543153 3.897017 9 H 2.835674 2.865673 2.184142 1.106497 4.960723 10 C 4.272236 2.796843 2.419314 3.814020 3.411184 11 C 3.788685 2.418759 2.798394 4.296918 2.158989 12 H 4.634072 3.421526 2.161304 2.773123 4.986343 13 H 5.360073 3.885587 3.405318 4.694361 4.307817 14 H 4.670651 3.406001 3.887866 5.385443 2.484169 15 S 1.846419 2.639778 2.999057 2.718098 4.073216 16 O 2.714712 2.897670 2.391891 1.432759 4.881259 17 O 2.648257 3.849345 4.257461 3.669494 5.117201 18 H 3.890038 3.444331 2.196962 1.108606 5.569271 19 H 1.106366 2.165840 2.849579 2.828772 3.512108 6 7 8 9 10 6 H 0.000000 7 C 2.683272 0.000000 8 C 4.602147 2.808918 0.000000 9 H 3.901622 4.206858 3.290795 0.000000 10 C 4.851717 2.425419 1.398557 4.505452 0.000000 11 C 4.070556 1.397096 2.425657 4.869524 1.398872 12 H 5.556862 3.898252 1.089347 3.528869 2.159715 13 H 5.921961 3.410250 2.157942 5.411024 1.088831 14 H 4.764197 2.156635 3.411376 5.945613 2.159396 15 S 2.445684 3.722348 4.227299 3.098588 4.959024 16 O 3.693648 4.180211 3.483421 2.080150 4.591386 17 O 2.963767 4.942449 5.566911 3.703763 6.357338 18 H 4.984627 4.617857 2.703166 1.803188 4.088331 19 H 1.749219 3.274046 4.185845 2.433434 4.849051 11 12 13 14 15 11 C 0.000000 12 H 3.411729 0.000000 13 H 2.159094 2.484300 0.000000 14 H 1.089559 4.308849 2.484855 0.000000 15 S 4.751842 4.869713 5.969726 5.663599 0.000000 16 O 4.871169 3.788134 5.497885 5.911119 1.703686 17 O 6.093550 6.151457 7.386956 6.981983 1.457725 18 H 4.866973 2.479618 4.780331 5.936880 3.583396 19 H 4.485374 4.944301 5.924340 5.392206 2.471338 16 17 18 19 16 O 0.000000 17 O 2.591940 0.000000 18 H 1.994307 4.487335 0.000000 19 H 2.988819 2.840327 3.917064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2599578 0.7258698 0.5971102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8255559067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749799124102E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155558 -0.000648071 -0.001179454 2 6 -0.000147447 -0.000321794 -0.001058078 3 6 0.000033690 -0.000252416 -0.000908366 4 6 -0.000007963 -0.000238776 -0.000632875 5 1 -0.000067261 -0.000004737 -0.000029467 6 1 -0.000029040 -0.000040310 -0.000167959 7 6 -0.000646893 -0.000035058 -0.000208711 8 6 -0.000158412 -0.000054079 -0.000111482 9 1 -0.000046028 -0.000013987 -0.000045932 10 6 -0.000738899 0.000245007 0.001066017 11 6 -0.000990225 0.000166718 0.001082313 12 1 0.000006755 -0.000003367 -0.000015442 13 1 -0.000060409 0.000034381 0.000178324 14 1 -0.000098893 0.000046930 0.000184929 15 16 0.002026657 0.000092126 0.000160331 16 8 0.000634887 -0.000085663 0.000002491 17 8 0.000494082 0.001268534 0.001835454 18 1 0.000002729 -0.000023635 -0.000064505 19 1 -0.000051770 -0.000131800 -0.000087589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026657 RMS 0.000574056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009177421 at pt 36 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 = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 7.25969 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752916 -1.054039 0.807307 2 6 0 -0.621595 -0.633524 0.452380 3 6 0 -0.873739 0.749859 0.327261 4 6 0 0.275091 1.690695 0.565682 5 1 0 -1.437844 -2.626071 0.243420 6 1 0 0.906487 -2.146269 0.803874 7 6 0 -1.625699 -1.559185 0.140964 8 6 0 -2.125210 1.193206 -0.109062 9 1 0 0.632489 1.669203 1.612784 10 6 0 -3.115795 0.263675 -0.441580 11 6 0 -2.865762 -1.106995 -0.317059 12 1 0 -2.324335 2.259530 -0.209152 13 1 0 -4.082952 0.608713 -0.803627 14 1 0 -3.640194 -1.826399 -0.581317 15 16 0 1.828958 -0.280134 -0.477450 16 8 0 1.354768 1.347192 -0.310532 17 8 0 3.198587 -0.441520 -0.004600 18 1 0 0.056025 2.739562 0.280909 19 1 0 1.050903 -0.731852 1.823150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480570 0.000000 3 C 2.475985 1.411729 0.000000 4 C 2.796474 2.493768 1.503938 0.000000 5 H 2.754757 2.163371 3.423762 4.655370 0.000000 6 H 1.102979 2.178757 3.432772 3.895856 2.457684 7 C 2.521308 1.400733 2.435536 3.788814 1.088133 8 C 3.764764 2.431669 1.397538 2.542483 3.896613 9 H 2.842418 2.867370 2.183228 1.106623 4.960929 10 C 4.273525 2.797350 2.419568 3.814326 3.411066 11 C 3.789701 2.419193 2.798430 4.297821 2.158860 12 H 4.634912 3.421507 2.161267 2.771455 4.985959 13 H 5.361481 3.886091 3.405566 4.694490 4.307753 14 H 4.671642 3.406380 3.887916 5.386560 2.483951 15 S 1.845913 2.644745 3.002169 2.717866 4.085960 16 O 2.716192 2.900220 2.393707 1.432288 4.887982 17 O 2.648713 3.852205 4.255979 3.663112 5.131303 18 H 3.892834 3.444746 2.196708 1.108696 5.569835 19 H 1.106588 2.164701 2.852613 2.837577 3.503923 6 7 8 9 10 6 H 0.000000 7 C 2.682552 0.000000 8 C 4.601818 2.808501 0.000000 9 H 3.909889 4.205728 3.285761 0.000000 10 C 4.851571 2.425399 1.398520 4.499506 0.000000 11 C 4.070189 1.397146 2.425408 4.865113 1.398842 12 H 5.556573 3.897853 1.089365 3.522889 2.159600 13 H 5.921866 3.410297 2.157964 5.403616 1.088817 14 H 4.763757 2.156684 3.411190 5.940465 2.159381 15 S 2.444423 3.735380 4.235786 3.098472 4.974696 16 O 3.694202 4.187369 3.489204 2.079548 4.601861 17 O 2.968758 4.954200 5.570104 3.695395 6.368648 18 H 4.986795 4.618117 2.702051 1.803294 4.088087 19 H 1.749387 3.267787 4.186524 2.446301 4.845766 11 12 13 14 15 11 C 0.000000 12 H 3.411492 0.000000 13 H 2.159157 2.484216 0.000000 14 H 1.089550 4.308690 2.485001 0.000000 15 S 4.769677 4.875625 5.987247 5.684483 0.000000 16 O 4.882207 3.791891 5.509746 5.924074 1.703205 17 O 6.108749 6.151438 7.400152 7.001387 1.457915 18 H 4.867279 2.477238 4.779944 5.937463 3.582870 19 H 4.479006 4.946803 5.920604 5.383855 2.470259 16 17 18 19 16 O 0.000000 17 O 2.587036 0.000000 18 H 1.993797 4.480680 0.000000 19 H 2.994555 2.835051 3.926704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2699738 0.7233445 0.5948542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7381599589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752820425560E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126620 -0.000577059 -0.001144117 2 6 -0.000138448 -0.000275686 -0.000961012 3 6 -0.000005170 -0.000215393 -0.000772358 4 6 -0.000018703 -0.000220817 -0.000575590 5 1 -0.000059875 -0.000002931 -0.000027487 6 1 -0.000025757 -0.000030310 -0.000164667 7 6 -0.000580892 -0.000017515 -0.000189374 8 6 -0.000179072 -0.000040723 -0.000030073 9 1 -0.000033494 -0.000015845 -0.000042432 10 6 -0.000667945 0.000225862 0.000979628 11 6 -0.000871689 0.000154860 0.000972808 12 1 0.000001390 -0.000002035 -0.000004377 13 1 -0.000053271 0.000030814 0.000160705 14 1 -0.000084657 0.000042736 0.000164396 15 16 0.002031570 0.000194077 0.000135761 16 8 0.000429352 -0.000106977 -0.000182910 17 8 0.000427039 0.001002410 0.001826221 18 1 0.000001210 -0.000020239 -0.000055271 19 1 -0.000044966 -0.000125227 -0.000089852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031570 RMS 0.000535763 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009657375 at pt 36 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 = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 7.52875 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751398 -1.060262 0.794375 2 6 0 -0.622804 -0.636210 0.441957 3 6 0 -0.873608 0.747532 0.319205 4 6 0 0.274837 1.688298 0.559355 5 1 0 -1.445208 -2.626962 0.239803 6 1 0 0.903232 -2.152809 0.782089 7 6 0 -1.631665 -1.559669 0.138960 8 6 0 -2.127153 1.193219 -0.108928 9 1 0 0.628782 1.667043 1.607737 10 6 0 -3.123270 0.265946 -0.430857 11 6 0 -2.875418 -1.105135 -0.306650 12 1 0 -2.324350 2.259912 -0.209044 13 1 0 -4.093020 0.612983 -0.783903 14 1 0 -3.654395 -1.823012 -0.561493 15 16 0 1.837326 -0.279124 -0.477084 16 8 0 1.357770 1.346192 -0.312789 17 8 0 3.202526 -0.433815 0.011200 18 1 0 0.055957 2.737098 0.273914 19 1 0 1.046018 -0.747501 1.814384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480693 0.000000 3 C 2.476802 1.411634 0.000000 4 C 2.799452 2.494570 1.503874 0.000000 5 H 2.754483 2.163402 3.423484 4.656408 0.000000 6 H 1.103115 2.178199 3.432696 3.898538 2.456434 7 C 2.521501 1.400851 2.435224 3.789561 1.088141 8 C 3.765659 2.431738 1.397609 2.541901 3.896209 9 H 2.848647 2.868882 2.182428 1.106722 4.960964 10 C 4.274702 2.797860 2.419814 3.814543 3.410953 11 C 3.790523 2.419623 2.798449 4.298528 2.158720 12 H 4.635799 3.421488 2.161248 2.770009 4.985569 13 H 5.362751 3.886594 3.405814 4.694552 4.307683 14 H 4.672384 3.406751 3.887943 5.387435 2.483731 15 S 1.845542 2.650356 3.006204 2.717781 4.098939 16 O 2.717447 2.902108 2.395174 1.431928 4.893669 17 O 2.648363 3.854823 4.255034 3.657212 5.144277 18 H 3.895441 3.445019 2.196477 1.108768 5.570260 19 H 1.106814 2.163541 2.855809 2.846566 3.495409 6 7 8 9 10 6 H 0.000000 7 C 2.681629 0.000000 8 C 4.601418 2.808086 0.000000 9 H 3.917690 4.204593 3.281253 0.000000 10 C 4.851220 2.425376 1.398472 4.494089 0.000000 11 C 4.069542 1.397173 2.425165 4.860995 1.398829 12 H 5.556234 3.897450 1.089378 3.517552 2.159485 13 H 5.921526 3.410332 2.157985 5.396888 1.088802 14 H 4.762976 2.156715 3.411001 5.935625 2.159376 15 S 2.443101 3.748760 4.245047 3.097520 4.990667 16 O 3.694370 4.193426 3.494230 2.079133 4.610921 17 O 2.972535 4.965206 5.573791 3.686014 6.379716 18 H 4.988718 4.618277 2.701128 1.803394 4.087881 19 H 1.749546 3.261387 4.187426 2.459027 4.842638 11 12 13 14 15 11 C 0.000000 12 H 3.411268 0.000000 13 H 2.159226 2.484156 0.000000 14 H 1.089539 4.308539 2.485142 0.000000 15 S 4.787620 4.882428 6.004915 5.705236 0.000000 16 O 4.891720 3.795215 5.520023 5.935276 1.702533 17 O 6.123161 6.152319 7.413027 7.019630 1.458122 18 H 4.867521 2.475240 4.779628 5.937946 3.582579 19 H 4.472622 4.949563 5.917071 5.375443 2.469084 16 17 18 19 16 O 0.000000 17 O 2.583895 0.000000 18 H 1.993379 4.474886 0.000000 19 H 3.000935 2.828498 3.936458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2796987 0.7208523 0.5926482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6525207468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755614847905E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104030 -0.000520766 -0.001096355 2 6 -0.000126394 -0.000237104 -0.000874620 3 6 -0.000027145 -0.000184154 -0.000658517 4 6 -0.000017220 -0.000202487 -0.000532549 5 1 -0.000052741 -0.000001682 -0.000027655 6 1 -0.000023321 -0.000022266 -0.000159087 7 6 -0.000516115 -0.000005723 -0.000184888 8 6 -0.000185334 -0.000028556 0.000041874 9 1 -0.000022547 -0.000016394 -0.000040045 10 6 -0.000601528 0.000209292 0.000911135 11 6 -0.000763387 0.000144205 0.000869032 12 1 -0.000002128 -0.000000836 0.000005432 13 1 -0.000046806 0.000027719 0.000147129 14 1 -0.000072700 0.000038443 0.000145036 15 16 0.001976467 0.000239309 0.000119680 16 8 0.000278792 -0.000126542 -0.000332648 17 8 0.000344765 0.000823809 0.001805831 18 1 0.000000654 -0.000017479 -0.000048470 19 1 -0.000039282 -0.000118789 -0.000090315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976467 RMS 0.000502600 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010189681 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.79787 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749998 -1.066316 0.781130 2 6 0 -0.623974 -0.638693 0.431751 3 6 0 -0.873660 0.745388 0.311835 4 6 0 0.274657 1.685940 0.553019 5 1 0 -1.452097 -2.627736 0.235795 6 1 0 0.900096 -2.159104 0.759608 7 6 0 -1.637315 -1.560047 0.136791 8 6 0 -2.129310 1.193332 -0.107982 9 1 0 0.626226 1.664680 1.602280 10 6 0 -3.130487 0.268235 -0.420087 11 6 0 -2.884532 -1.103263 -0.296696 12 1 0 -2.324842 2.260388 -0.207609 13 1 0 -4.102685 0.617189 -0.764357 14 1 0 -3.667667 -1.819661 -0.542746 15 16 0 1.845960 -0.277929 -0.476766 16 8 0 1.359759 1.344957 -0.316423 17 8 0 3.206046 -0.426876 0.027950 18 1 0 0.055904 2.734740 0.267263 19 1 0 1.041533 -0.763354 1.805224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480786 0.000000 3 C 2.477655 1.411526 0.000000 4 C 2.802302 2.495228 1.503808 0.000000 5 H 2.754024 2.163441 3.423206 4.657264 0.000000 6 H 1.103258 2.177597 3.432606 3.901053 2.454955 7 C 2.521549 1.400983 2.434921 3.790160 1.088149 8 C 3.766556 2.431803 1.397697 2.541386 3.895813 9 H 2.854460 2.870308 2.181744 1.106798 4.961002 10 C 4.275759 2.798348 2.420052 3.814686 3.410839 11 C 3.791158 2.420037 2.798468 4.299086 2.158573 12 H 4.636723 3.421462 2.161244 2.768743 4.985183 13 H 5.363884 3.887073 3.406057 4.694553 4.307605 14 H 4.672895 3.407109 3.887964 5.388122 2.483518 15 S 1.845261 2.656338 3.010881 2.717762 4.111753 16 O 2.718578 2.903417 2.396320 1.431658 4.898343 17 O 2.647326 3.857069 4.254268 3.651401 5.156091 18 H 3.897929 3.445191 2.196269 1.108824 5.570566 19 H 1.107044 2.162379 2.859105 2.855724 3.486719 6 7 8 9 10 6 H 0.000000 7 C 2.680527 0.000000 8 C 4.600961 2.807680 0.000000 9 H 3.925102 4.203587 3.277216 0.000000 10 C 4.850696 2.425343 1.398417 4.489201 0.000000 11 C 4.068659 1.397180 2.424937 4.857266 1.398829 12 H 5.555865 3.897054 1.089388 3.512744 2.159372 13 H 5.920987 3.410347 2.158003 5.390808 1.088788 14 H 4.761912 2.156733 3.410820 5.931213 2.159379 15 S 2.441741 3.762112 4.254807 3.095790 5.006649 16 O 3.694262 4.198441 3.498577 2.078874 4.618699 17 O 2.975457 4.975347 5.577596 3.675404 6.390271 18 H 4.990468 4.618356 2.700353 1.803487 4.087687 19 H 1.749695 3.254937 4.188463 2.471643 4.839621 11 12 13 14 15 11 C 0.000000 12 H 3.411060 0.000000 13 H 2.159295 2.484109 0.000000 14 H 1.089527 4.308399 2.485275 0.000000 15 S 4.805326 4.889896 6.022485 5.725502 0.000000 16 O 4.899813 3.798175 5.528886 5.944833 1.701723 17 O 6.136614 6.153665 7.425320 7.036581 1.458341 18 H 4.867697 2.473553 4.779344 5.938322 3.582464 19 H 4.466272 4.952473 5.913681 5.367058 2.467837 16 17 18 19 16 O 0.000000 17 O 2.582007 0.000000 18 H 1.993043 4.469505 0.000000 19 H 3.007928 2.820822 3.946321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2890873 0.7184472 0.5905323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5713837647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.758216554097E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086261 -0.000475130 -0.001040319 2 6 -0.000113200 -0.000205041 -0.000797638 3 6 -0.000038718 -0.000158283 -0.000562304 4 6 -0.000009234 -0.000185590 -0.000499021 5 1 -0.000046298 -0.000000755 -0.000029115 6 1 -0.000021455 -0.000015890 -0.000151933 7 6 -0.000456367 0.000002409 -0.000189538 8 6 -0.000182506 -0.000017461 0.000104111 9 1 -0.000013188 -0.000016157 -0.000038518 10 6 -0.000540628 0.000195847 0.000854621 11 6 -0.000666793 0.000135608 0.000772383 12 1 -0.000004250 0.000000160 0.000013960 13 1 -0.000040876 0.000025103 0.000136344 14 1 -0.000062696 0.000034412 0.000127179 15 16 0.001889830 0.000246342 0.000113361 16 8 0.000166006 -0.000146821 -0.000452098 17 8 0.000260577 0.000708980 0.001771286 18 1 0.000000721 -0.000015320 -0.000043420 19 1 -0.000034663 -0.000112414 -0.000089339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889830 RMS 0.000472834 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010789772 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 8.06702 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748697 -1.072234 0.767744 2 6 0 -0.625087 -0.641001 0.421782 3 6 0 -0.873819 0.743410 0.305119 4 6 0 0.274615 1.683628 0.546641 5 1 0 -1.458481 -2.628414 0.231237 6 1 0 0.897043 -2.165181 0.736738 7 6 0 -1.642618 -1.560334 0.134370 8 6 0 -2.131594 1.193549 -0.106236 9 1 0 0.624806 1.662208 1.596417 10 6 0 -3.137410 0.270554 -0.409247 11 6 0 -2.893081 -1.101371 -0.287267 12 1 0 -2.325691 2.260968 -0.204864 13 1 0 -4.111938 0.621366 -0.744890 14 1 0 -3.680013 -1.816334 -0.525191 15 16 0 1.854697 -0.276682 -0.476461 16 8 0 1.360885 1.343457 -0.321336 17 8 0 3.209076 -0.420362 0.045489 18 1 0 0.055931 2.732473 0.260834 19 1 0 1.037391 -0.779322 1.795808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480856 0.000000 3 C 2.478537 1.411408 0.000000 4 C 2.805070 2.495787 1.503742 0.000000 5 H 2.753393 2.163484 3.422936 4.657983 0.000000 6 H 1.103404 2.176970 3.432513 3.903445 2.453286 7 C 2.521466 1.401124 2.434635 3.790651 1.088156 8 C 3.767452 2.431860 1.397797 2.540918 3.895430 9 H 2.859934 2.871720 2.181173 1.106853 4.961174 10 C 4.276706 2.798805 2.420280 3.814762 3.410724 11 C 3.791629 2.420432 2.798492 4.299525 2.158422 12 H 4.637679 3.421427 2.161249 2.767611 4.984806 13 H 5.364897 3.887522 3.406292 4.694496 4.307520 14 H 4.673204 3.407453 3.887985 5.388657 2.483316 15 S 1.845043 2.662498 3.015999 2.717758 4.124152 16 O 2.719638 2.904201 2.397165 1.431461 4.902032 17 O 2.645762 3.858897 4.253446 3.645407 5.166826 18 H 3.900344 3.445289 2.196080 1.108866 5.570766 19 H 1.107274 2.161229 2.862445 2.865025 3.477989 6 7 8 9 10 6 H 0.000000 7 C 2.679284 0.000000 8 C 4.600469 2.807288 0.000000 9 H 3.932183 4.202805 3.273593 0.000000 10 C 4.850041 2.425299 1.398356 4.484825 0.000000 11 C 4.067594 1.397170 2.424725 4.853984 1.398840 12 H 5.555485 3.896668 1.089396 3.508356 2.159260 13 H 5.920300 3.410345 2.158016 5.385333 1.088774 14 H 4.760630 2.156742 3.410648 5.927304 2.159389 15 S 2.440364 3.775193 4.264875 3.093340 5.022461 16 O 3.693942 4.202463 3.502306 2.078748 4.625311 17 O 2.977871 4.984613 5.581262 3.663459 6.400159 18 H 4.992090 4.618360 2.699683 1.803571 4.087478 19 H 1.749837 3.248507 4.189565 2.484160 4.836679 11 12 13 14 15 11 C 0.000000 12 H 3.410871 0.000000 13 H 2.159364 2.484069 0.000000 14 H 1.089514 4.308269 2.485398 0.000000 15 S 4.822582 4.897864 6.039807 5.745077 0.000000 16 O 4.906584 3.800820 5.536479 5.952854 1.700813 17 O 6.149051 6.155149 7.436877 7.052231 1.458568 18 H 4.867797 2.472107 4.779056 5.938581 3.582482 19 H 4.459992 4.955439 5.910386 5.358762 2.466544 16 17 18 19 16 O 0.000000 17 O 2.580975 0.000000 18 H 1.992785 4.464199 0.000000 19 H 3.015482 2.812238 3.956275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981282 0.7161580 0.5885292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4963235849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760650331928E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072054 -0.000437256 -0.000979941 2 6 -0.000100123 -0.000178395 -0.000728889 3 6 -0.000044006 -0.000136930 -0.000480326 4 6 0.000001704 -0.000170779 -0.000471733 5 1 -0.000040704 0.000000026 -0.000031183 6 1 -0.000019971 -0.000010873 -0.000143883 7 6 -0.000403056 0.000008211 -0.000198844 8 6 -0.000174139 -0.000007487 0.000156966 9 1 -0.000005306 -0.000015494 -0.000037611 10 6 -0.000485501 0.000184948 0.000806024 11 6 -0.000581935 0.000129104 0.000683575 12 1 -0.000005365 0.000000929 0.000021261 13 1 -0.000035430 0.000022885 0.000127437 14 1 -0.000054339 0.000030786 0.000110965 15 16 0.001788759 0.000229856 0.000115057 16 8 0.000079859 -0.000167929 -0.000545845 17 8 0.000181391 0.000638224 0.001723889 18 1 0.000001154 -0.000013664 -0.000039601 19 1 -0.000030938 -0.000106160 -0.000087317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788759 RMS 0.000445726 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011438741 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.33618 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747479 -1.078046 0.754349 2 6 0 -0.626130 -0.643160 0.412063 3 6 0 -0.874031 0.741577 0.299024 4 6 0 0.274748 1.681358 0.540198 5 1 0 -1.464375 -2.629013 0.226033 6 1 0 0.894045 -2.171063 0.713716 7 6 0 -1.647567 -1.560541 0.131642 8 6 0 -2.133937 1.193871 -0.103718 9 1 0 0.624477 1.659694 1.590164 10 6 0 -3.144022 0.272919 -0.398330 11 6 0 -2.901074 -1.099451 -0.278404 12 1 0 -2.326798 2.261657 -0.200849 13 1 0 -4.120777 0.625546 -0.725445 14 1 0 -3.691466 -1.813013 -0.508884 15 16 0 1.863429 -0.275483 -0.476135 16 8 0 1.361267 1.341661 -0.327423 17 8 0 3.211588 -0.414010 0.063657 18 1 0 0.056078 2.730278 0.254534 19 1 0 1.033534 -0.795334 1.786247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480908 0.000000 3 C 2.479445 1.411287 0.000000 4 C 2.807783 2.496274 1.503677 0.000000 5 H 2.752619 2.163532 3.422676 4.658599 0.000000 6 H 1.103549 2.176331 3.432425 3.905738 2.451468 7 C 2.521272 1.401270 2.434363 3.791059 1.088164 8 C 3.768348 2.431912 1.397904 2.540479 3.895060 9 H 2.865124 2.873165 2.180712 1.106891 4.961568 10 C 4.277564 2.799235 2.420496 3.814776 3.410609 11 C 3.791962 2.420808 2.798519 4.299866 2.158268 12 H 4.638664 3.421388 2.161260 2.766575 4.984441 13 H 5.365812 3.887942 3.406517 4.694383 4.307428 14 H 4.673347 3.407783 3.888005 5.389068 2.483122 15 S 1.844869 2.668705 3.021419 2.717733 4.135990 16 O 2.720652 2.904496 2.397727 1.431323 4.904774 17 O 2.643829 3.860308 4.252418 3.639051 5.176604 18 H 3.902715 3.445331 2.195908 1.108897 5.570869 19 H 1.107506 2.160099 2.865787 2.874439 3.469322 6 7 8 9 10 6 H 0.000000 7 C 2.677936 0.000000 8 C 4.599963 2.806909 0.000000 9 H 3.938976 4.202307 3.270333 0.000000 10 C 4.849297 2.425247 1.398291 4.480941 0.000000 11 C 4.066397 1.397148 2.424529 4.851179 1.398859 12 H 5.555112 3.896294 1.089402 3.504299 2.159151 13 H 5.919515 3.410329 2.158024 5.380422 1.088761 14 H 4.759187 2.156742 3.410485 5.923940 2.159405 15 S 2.438990 3.787857 4.275118 3.090227 5.037992 16 O 3.693440 4.205544 3.505472 2.078736 4.630859 17 O 2.980070 4.993049 5.584616 3.650152 6.409296 18 H 4.993614 4.618294 2.699085 1.803645 4.087234 19 H 1.749975 3.242154 4.190678 2.496585 4.833789 11 12 13 14 15 11 C 0.000000 12 H 3.410697 0.000000 13 H 2.159430 2.484034 0.000000 14 H 1.089501 4.308148 2.485514 0.000000 15 S 4.839267 4.906207 6.056792 5.763846 0.000000 16 O 4.912125 3.803187 5.542927 5.959446 1.699835 17 O 6.160476 6.156531 7.447612 7.066623 1.458800 18 H 4.867812 2.470845 4.778742 5.938719 3.582596 19 H 4.453809 4.958385 5.907150 5.350601 2.465227 16 17 18 19 16 O 0.000000 17 O 2.580506 0.000000 18 H 1.992598 4.458724 0.000000 19 H 3.023534 2.802971 3.966296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068239 0.7139973 0.5866503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4281243655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.762935531187E-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=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060496 -0.000405158 -0.000918401 2 6 -0.000087779 -0.000156103 -0.000667356 3 6 -0.000045439 -0.000119330 -0.000410176 4 6 0.000013553 -0.000158084 -0.000448583 5 1 -0.000035948 0.000000748 -0.000033386 6 1 -0.000018735 -0.000006929 -0.000135478 7 6 -0.000356440 0.000012478 -0.000209658 8 6 -0.000162597 0.000001254 0.000200940 9 1 0.000001227 -0.000014618 -0.000037133 10 6 -0.000435861 0.000175828 0.000762761 11 6 -0.000508063 0.000124218 0.000603018 12 1 -0.000005760 0.000001451 0.000027387 13 1 -0.000030464 0.000020963 0.000119791 14 1 -0.000047347 0.000027608 0.000096431 15 16 0.001683072 0.000200789 0.000122138 16 8 0.000013324 -0.000188977 -0.000617563 17 8 0.000109892 0.000596368 0.001666519 18 1 0.000001786 -0.000012408 -0.000036640 19 1 -0.000027926 -0.000100099 -0.000084612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683072 RMS 0.000420918 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012117879 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.60536 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746333 -1.083771 0.741040 2 6 0 -0.627100 -0.645191 0.402598 3 6 0 -0.874261 0.739870 0.293514 4 6 0 0.275073 1.679127 0.533684 5 1 0 -1.469809 -2.629542 0.220146 6 1 0 0.891085 -2.176770 0.690715 7 6 0 -1.652176 -1.560676 0.128581 8 6 0 -2.136290 1.194296 -0.100471 9 1 0 0.625175 1.657186 1.583542 10 6 0 -3.150316 0.275338 -0.387343 11 6 0 -2.908531 -1.097495 -0.270122 12 1 0 -2.328078 2.262457 -0.195629 13 1 0 -4.129205 0.629751 -0.706000 14 1 0 -3.702079 -1.809688 -0.493836 15 16 0 1.872086 -0.274396 -0.475763 16 8 0 1.361005 1.339549 -0.334571 17 8 0 3.213574 -0.407628 0.082307 18 1 0 0.056373 2.728137 0.248295 19 1 0 1.029911 -0.811336 1.776628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480950 0.000000 3 C 2.480377 1.411163 0.000000 4 C 2.810460 2.496708 1.503614 0.000000 5 H 2.751731 2.163584 3.422425 4.659135 0.000000 6 H 1.103691 2.175691 3.432347 3.907949 2.449542 7 C 2.520990 1.401420 2.434105 3.791400 1.088171 8 C 3.769249 2.431963 1.398014 2.540056 3.894704 9 H 2.870075 2.874676 2.180355 1.106913 4.962241 10 C 4.278352 2.799643 2.420699 3.814735 3.410494 11 C 3.792185 2.421169 2.798545 4.300125 2.158113 12 H 4.639676 3.421347 2.161276 2.765604 4.984089 13 H 5.366651 3.888342 3.406730 4.694217 4.307333 14 H 4.673355 3.408100 3.888023 5.389375 2.482934 15 S 1.844727 2.674871 3.027036 2.717661 4.147200 16 O 2.721624 2.904336 2.398024 1.431232 4.906617 17 O 2.641662 3.861321 4.251089 3.632227 5.185555 18 H 3.905059 3.445328 2.195753 1.108918 5.570884 19 H 1.107736 2.158992 2.869100 2.883937 3.460796 6 7 8 9 10 6 H 0.000000 7 C 2.676517 0.000000 8 C 4.599463 2.806546 0.000000 9 H 3.945512 4.202127 3.267393 0.000000 10 C 4.848501 2.425190 1.398223 4.477524 0.000000 11 C 4.065111 1.397115 2.424344 4.848858 1.398882 12 H 5.554759 3.895934 1.089406 3.500501 2.159044 13 H 5.918672 3.410303 2.158028 5.376035 1.088748 14 H 4.757632 2.156737 3.410330 5.921135 2.159425 15 S 2.437634 3.800023 4.285437 3.086508 5.053172 16 O 3.692768 4.207739 3.508129 2.078821 4.635444 17 O 2.982278 5.000719 5.587541 3.635516 6.417641 18 H 4.995057 4.618158 2.698533 1.803706 4.086944 19 H 1.750112 3.235917 4.191764 2.508922 4.830935 11 12 13 14 15 11 C 0.000000 12 H 3.410536 0.000000 13 H 2.159493 2.484002 0.000000 14 H 1.089488 4.308035 2.485620 0.000000 15 S 4.855315 4.914822 6.073383 5.781761 0.000000 16 O 4.916531 3.805311 5.548348 5.964719 1.698810 17 O 6.170924 6.157639 7.457478 7.079829 1.459035 18 H 4.867739 2.469723 4.778385 5.938735 3.582775 19 H 4.447741 4.961259 5.903952 5.342606 2.463905 16 17 18 19 16 O 0.000000 17 O 2.580393 0.000000 18 H 1.992479 4.452920 0.000000 19 H 3.032011 2.793222 3.976361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3151805 0.7119690 0.5849002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3670675264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765087936399E-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=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050896 -0.000377472 -0.000858055 2 6 -0.000076484 -0.000137350 -0.000612178 3 6 -0.000044449 -0.000104798 -0.000350152 4 6 0.000025132 -0.000147224 -0.000428281 5 1 -0.000031948 0.000001459 -0.000035411 6 1 -0.000017662 -0.000003813 -0.000127115 7 6 -0.000316100 0.000015681 -0.000219893 8 6 -0.000149339 0.000008635 0.000236566 9 1 0.000006539 -0.000013646 -0.000036940 10 6 -0.000391249 0.000167744 0.000723246 11 6 -0.000444116 0.000120438 0.000530814 12 1 -0.000005652 0.000001725 0.000032402 13 1 -0.000025962 0.000019252 0.000113016 14 1 -0.000041478 0.000024866 0.000083556 15 16 0.001578145 0.000166674 0.000132159 16 8 -0.000038000 -0.000208808 -0.000670093 17 8 0.000046477 0.000572393 0.001602169 18 1 0.000002498 -0.000011451 -0.000034297 19 1 -0.000025458 -0.000094306 -0.000081512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602169 RMS 0.000398141 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012810411 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.87455 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745250 -1.089425 0.727881 2 6 0 -0.627994 -0.647113 0.393387 3 6 0 -0.874481 0.738270 0.288548 4 6 0 0.275598 1.676928 0.527093 5 1 0 -1.474829 -2.630008 0.213578 6 1 0 0.888151 -2.182316 0.667848 7 6 0 -1.656465 -1.560744 0.125187 8 6 0 -2.138611 1.194815 -0.096549 9 1 0 0.626818 1.654719 1.576581 10 6 0 -3.156292 0.277813 -0.376299 11 6 0 -2.915485 -1.095501 -0.262415 12 1 0 -2.329462 2.263360 -0.189287 13 1 0 -4.137224 0.633989 -0.686553 14 1 0 -3.711914 -1.806350 -0.480017 15 16 0 1.880622 -0.273455 -0.475327 16 8 0 1.360188 1.337113 -0.342662 17 8 0 3.215040 -0.401090 0.101311 18 1 0 0.056829 2.726034 0.242065 19 1 0 1.026482 -0.827293 1.767008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480988 0.000000 3 C 2.481333 1.411040 0.000000 4 C 2.813111 2.497103 1.503551 0.000000 5 H 2.750755 2.163639 3.422183 4.659612 0.000000 6 H 1.103828 2.175057 3.432283 3.910089 2.447542 7 C 2.520639 1.401573 2.433855 3.791690 1.088178 8 C 3.770158 2.432016 1.398126 2.539639 3.894362 9 H 2.874829 2.876271 2.180094 1.106921 4.963223 10 C 4.279087 2.800036 2.420889 3.814644 3.410381 11 C 3.792322 2.421517 2.798567 4.300314 2.157955 12 H 4.640713 3.421309 2.161294 2.764677 4.983749 13 H 5.367433 3.888726 3.406932 4.694002 4.307234 14 H 4.673255 3.408406 3.888034 5.389597 2.482748 15 S 1.844609 2.680939 3.032768 2.717525 4.157762 16 O 2.722553 2.903754 2.398080 1.431183 4.907624 17 O 2.639367 3.861961 4.249398 3.624882 5.193799 18 H 3.907386 3.445287 2.195611 1.108930 5.570815 19 H 1.107966 2.157913 2.872367 2.893499 3.452460 6 7 8 9 10 6 H 0.000000 7 C 2.675053 0.000000 8 C 4.598978 2.806195 0.000000 9 H 3.951826 4.202277 3.264732 0.000000 10 C 4.847680 2.425131 1.398152 4.474543 0.000000 11 C 4.063767 1.397074 2.424168 4.847013 1.398910 12 H 5.554435 3.895586 1.089410 3.496902 2.158940 13 H 5.917801 3.410270 2.158028 5.372129 1.088736 14 H 4.756001 2.156726 3.410179 5.918885 2.159446 15 S 2.436308 3.811655 4.295756 3.082240 5.067959 16 O 3.691928 4.209116 3.510330 2.078990 4.639164 17 O 2.984651 5.007687 5.589959 3.619623 6.425177 18 H 4.996428 4.617955 2.698009 1.803756 4.086602 19 H 1.750250 3.229819 4.192800 2.521185 4.828107 11 12 13 14 15 11 C 0.000000 12 H 3.410384 0.000000 13 H 2.159555 2.483974 0.000000 14 H 1.089475 4.307928 2.485719 0.000000 15 S 4.870702 4.923622 6.089544 5.798815 0.000000 16 O 4.919902 3.807227 5.552854 5.968790 1.697757 17 O 6.180441 6.158348 7.466453 7.091925 1.459272 18 H 4.867575 2.468708 4.777978 5.938631 3.582988 19 H 4.441801 4.964029 5.900776 5.334798 2.462591 16 17 18 19 16 O 0.000000 17 O 2.580492 0.000000 18 H 1.992424 4.446686 0.000000 19 H 3.040841 2.783161 3.986453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232047 0.7100718 0.5832788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3131181882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.767120542934E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042819 -0.000353248 -0.000800376 2 6 -0.000066325 -0.000121525 -0.000562710 3 6 -0.000041889 -0.000092730 -0.000298990 4 6 0.000035728 -0.000137818 -0.000410012 5 1 -0.000028603 0.000002175 -0.000037066 6 1 -0.000016693 -0.000001314 -0.000119055 7 6 -0.000281348 0.000018096 -0.000228266 8 6 -0.000135275 0.000014568 0.000264425 9 1 0.000010749 -0.000012634 -0.000036911 10 6 -0.000351168 0.000160119 0.000686486 11 6 -0.000388960 0.000117325 0.000466858 12 1 -0.000005200 0.000001772 0.000036362 13 1 -0.000021893 0.000017683 0.000106861 14 1 -0.000036528 0.000022524 0.000072278 15 16 0.001476569 0.000132377 0.000143137 16 8 -0.000076947 -0.000226393 -0.000705739 17 8 -0.000009200 0.000558589 0.001533386 18 1 0.000003208 -0.000010718 -0.000032414 19 1 -0.000023404 -0.000088848 -0.000078252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533386 RMS 0.000377107 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013510914 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.14375 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744224 -1.095021 0.714909 2 6 0 -0.628812 -0.648945 0.384423 3 6 0 -0.874671 0.736761 0.284076 4 6 0 0.276317 1.674758 0.520426 5 1 0 -1.479481 -2.630418 0.206367 6 1 0 0.885238 -2.187715 0.645182 7 6 0 -1.660462 -1.560752 0.121476 8 6 0 -2.140870 1.195417 -0.092013 9 1 0 0.629311 1.652325 1.569311 10 6 0 -3.161956 0.280340 -0.365213 11 6 0 -2.921972 -1.093469 -0.255258 12 1 0 -2.330891 2.264355 -0.181925 13 1 0 -4.144844 0.638262 -0.667110 14 1 0 -3.721040 -1.802998 -0.467365 15 16 0 1.889005 -0.272677 -0.474816 16 8 0 1.358903 1.334358 -0.351570 17 8 0 3.215994 -0.394320 0.120561 18 1 0 0.057451 2.723957 0.235799 19 1 0 1.023214 -0.843186 1.757424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481025 0.000000 3 C 2.482310 1.410920 0.000000 4 C 2.815749 2.497469 1.503488 0.000000 5 H 2.749714 2.163696 3.421948 4.660044 0.000000 6 H 1.103960 2.174433 3.432235 3.912167 2.445494 7 C 2.520235 1.401726 2.433612 3.791939 1.088185 8 C 3.771074 2.432074 1.398238 2.539221 3.894032 9 H 2.879431 2.877964 2.179920 1.106918 4.964525 10 C 4.279781 2.800418 2.421067 3.814509 3.410269 11 C 3.792390 2.421854 2.798582 4.300445 2.157797 12 H 4.641773 3.421277 2.161314 2.763775 4.983420 13 H 5.368169 3.889101 3.407123 4.693744 4.307133 14 H 4.673071 3.408703 3.888040 5.389748 2.482564 15 S 1.844511 2.686871 3.038550 2.717310 4.167692 16 O 2.723434 2.902790 2.397921 1.431168 4.907868 17 O 2.637021 3.862252 4.247308 3.616998 5.201441 18 H 3.909706 3.445216 2.195480 1.108933 5.570669 19 H 1.108193 2.156861 2.875578 2.903112 3.444337 6 7 8 9 10 6 H 0.000000 7 C 2.673563 0.000000 8 C 4.598519 2.805858 0.000000 9 H 3.957957 4.202755 3.262310 0.000000 10 C 4.846852 2.425071 1.398078 4.471960 0.000000 11 C 4.062390 1.397029 2.423999 4.845621 1.398940 12 H 5.554145 3.895250 1.089413 3.493451 2.158838 13 H 5.916924 3.410233 2.158025 5.368655 1.088724 14 H 4.754321 2.156710 3.410032 5.917166 2.159469 15 S 2.435019 3.822750 4.306011 3.077486 5.082327 16 O 3.690918 4.209751 3.512134 2.079229 4.642123 17 O 2.987292 5.014019 5.591819 3.602578 6.431904 18 H 4.997735 4.617686 2.697500 1.803794 4.086203 19 H 1.750394 3.223871 4.193775 2.533401 4.825302 11 12 13 14 15 11 C 0.000000 12 H 3.410240 0.000000 13 H 2.159614 2.483950 0.000000 14 H 1.089463 4.307824 2.485812 0.000000 15 S 4.885428 4.932529 6.105254 5.815028 0.000000 16 O 4.922349 3.808970 5.556559 5.971787 1.696691 17 O 6.189077 6.158570 7.474530 7.102990 1.459510 18 H 4.867324 2.467772 4.777515 5.938413 3.583208 19 H 4.435991 4.966679 5.897616 5.327182 2.461295 16 17 18 19 16 O 0.000000 17 O 2.580702 0.000000 18 H 1.992427 4.439970 0.000000 19 H 3.049958 2.772920 3.996567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309021 0.7083014 0.5817829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2660272495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.769043862558E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035918 -0.000331795 -0.000746242 2 6 -0.000057294 -0.000108134 -0.000518313 3 6 -0.000038330 -0.000082671 -0.000255706 4 6 0.000044939 -0.000129495 -0.000393245 5 1 -0.000025807 0.000002888 -0.000038251 6 1 -0.000015798 0.000000748 -0.000111448 7 6 -0.000251493 0.000019910 -0.000234111 8 6 -0.000121008 0.000019031 0.000285098 9 1 0.000013964 -0.000011601 -0.000036943 10 6 -0.000315124 0.000152604 0.000651842 11 6 -0.000341466 0.000114502 0.000410853 12 1 -0.000004516 0.000001619 0.000039331 13 1 -0.000018221 0.000016211 0.000101169 14 1 -0.000032320 0.000020538 0.000062511 15 16 0.001379892 0.000100742 0.000154017 16 8 -0.000105497 -0.000240991 -0.000726481 17 8 -0.000058187 0.000549797 0.001461817 18 1 0.000003860 -0.000010147 -0.000030891 19 1 -0.000021677 -0.000083755 -0.000075008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461817 RMS 0.000357519 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014233202 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.41295 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743250 -1.100573 0.702138 2 6 0 -0.629556 -0.650699 0.375693 3 6 0 -0.874815 0.735326 0.280047 4 6 0 0.277221 1.672617 0.513681 5 1 0 -1.483816 -2.630775 0.198570 6 1 0 0.882343 -2.192980 0.622741 7 6 0 -1.664195 -1.560706 0.117474 8 6 0 -2.143042 1.196091 -0.086933 9 1 0 0.632548 1.650030 1.561762 10 6 0 -3.167316 0.282912 -0.354099 11 6 0 -2.928033 -1.091401 -0.248611 12 1 0 -2.332317 2.265427 -0.173653 13 1 0 -4.152076 0.642566 -0.647682 14 1 0 -3.729528 -1.799630 -0.455790 15 16 0 1.897220 -0.272060 -0.474226 16 8 0 1.357231 1.331300 -0.361170 17 8 0 3.216446 -0.387276 0.139968 18 1 0 0.058232 2.721896 0.229458 19 1 0 1.020080 -0.859014 1.747894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481064 0.000000 3 C 2.483308 1.410803 0.000000 4 C 2.818382 2.497815 1.503425 0.000000 5 H 2.748622 2.163754 3.421718 4.660443 0.000000 6 H 1.104085 2.173823 3.432204 3.914193 2.443419 7 C 2.519791 1.401880 2.433374 3.792157 1.088191 8 C 3.772000 2.432138 1.398349 2.538797 3.893712 9 H 2.883926 2.879761 2.179822 1.106906 4.966144 10 C 4.280443 2.800794 2.421235 3.814336 3.410159 11 C 3.792403 2.422182 2.798591 4.300528 2.157638 12 H 4.642852 3.421252 2.161334 2.762886 4.983101 13 H 5.368870 3.889470 3.407305 4.693447 4.307031 14 H 4.672817 3.408993 3.888038 5.389843 2.482380 15 S 1.844427 2.692643 3.044328 2.717006 4.177032 16 O 2.724262 2.901484 2.397577 1.431182 4.907433 17 O 2.634677 3.862213 4.244794 3.608582 5.208568 18 H 3.912026 3.445117 2.195358 1.108930 5.570453 19 H 1.108419 2.155836 2.878736 2.912777 3.436428 6 7 8 9 10 6 H 0.000000 7 C 2.672063 0.000000 8 C 4.598087 2.805532 0.000000 9 H 3.963949 4.203549 3.260086 0.000000 10 C 4.846029 2.425012 1.398002 4.469732 0.000000 11 C 4.060997 1.396979 2.423834 4.844650 1.398972 12 H 5.553888 3.894924 1.089415 3.490100 2.158738 13 H 5.916052 3.410194 2.158019 5.365562 1.088712 14 H 4.752611 2.156691 3.409888 5.915943 2.159491 15 S 2.433772 3.833327 4.316153 3.072307 5.096268 16 O 3.689736 4.209729 3.513602 2.079524 4.644426 17 O 2.990262 5.019770 5.593089 3.584500 6.437831 18 H 4.998984 4.617355 2.696997 1.803821 4.085748 19 H 1.750545 3.218070 4.194686 2.545610 4.822515 11 12 13 14 15 11 C 0.000000 12 H 3.410102 0.000000 13 H 2.159672 2.483930 0.000000 14 H 1.089452 4.307724 2.485898 0.000000 15 S 4.899519 4.941473 6.120507 5.830446 0.000000 16 O 4.923986 3.810580 5.559578 5.973843 1.695621 17 O 6.196886 6.158243 7.481717 7.113102 1.459749 18 H 4.866987 2.466897 4.776995 5.938087 3.583409 19 H 4.430308 4.969208 5.894466 5.319752 2.460022 16 17 18 19 16 O 0.000000 17 O 2.580954 0.000000 18 H 1.992485 4.432751 0.000000 19 H 3.059296 2.762604 4.006708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382790 0.7066516 0.5804071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2254076148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770866116229E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029935 -0.000312574 -0.000696003 2 6 -0.000049335 -0.000096731 -0.000478413 3 6 -0.000034180 -0.000074307 -0.000219413 4 6 0.000052553 -0.000121931 -0.000377599 5 1 -0.000023466 0.000003581 -0.000038935 6 1 -0.000014957 0.000002520 -0.000104359 7 6 -0.000225902 0.000021259 -0.000237157 8 6 -0.000106966 0.000022068 0.000299137 9 1 0.000016291 -0.000010555 -0.000036931 10 6 -0.000282637 0.000145048 0.000618897 11 6 -0.000300545 0.000111650 0.000362320 12 1 -0.000003687 0.000001299 0.000041391 13 1 -0.000014909 0.000014810 0.000095837 14 1 -0.000028708 0.000018858 0.000054149 15 16 0.001288383 0.000073200 0.000164033 16 8 -0.000125175 -0.000252099 -0.000734108 17 8 -0.000101037 0.000542613 0.001388711 18 1 0.000004418 -0.000009680 -0.000029652 19 1 -0.000020205 -0.000079030 -0.000071905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388711 RMS 0.000339055 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014984747 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.68217 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742323 -1.106093 0.689561 2 6 0 -0.630230 -0.652390 0.367177 3 6 0 -0.874902 0.733951 0.276402 4 6 0 0.278295 1.670503 0.506858 5 1 0 -1.487882 -2.631082 0.190255 6 1 0 0.879465 -2.198123 0.600518 7 6 0 -1.667695 -1.560612 0.113216 8 6 0 -2.145110 1.196821 -0.081378 9 1 0 0.636421 1.647860 1.553963 10 6 0 -3.172386 0.285520 -0.342967 11 6 0 -2.933710 -1.089302 -0.242425 12 1 0 -2.333700 2.266558 -0.164584 13 1 0 -4.158936 0.646891 -0.628273 14 1 0 -3.737452 -1.796246 -0.445182 15 16 0 1.905256 -0.271593 -0.473556 16 8 0 1.355251 1.327961 -0.371337 17 8 0 3.216407 -0.379946 0.159463 18 1 0 0.059162 2.719843 0.223005 19 1 0 1.017058 -0.874789 1.738420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481108 0.000000 3 C 2.484326 1.410690 0.000000 4 C 2.821025 2.498151 1.503363 0.000000 5 H 2.747492 2.163814 3.421493 4.660821 0.000000 6 H 1.104204 2.173228 3.432188 3.916177 2.441332 7 C 2.519315 1.402033 2.433140 3.792352 1.088198 8 C 3.772933 2.432209 1.398458 2.538363 3.893401 9 H 2.888366 2.881669 2.179791 1.106886 4.968068 10 C 4.281080 2.801167 2.421393 3.814129 3.410051 11 C 3.792373 2.422503 2.798593 4.300572 2.157479 12 H 4.643948 3.421233 2.161353 2.761998 4.982790 13 H 5.369542 3.889835 3.407477 4.693114 4.306928 14 H 4.672509 3.409276 3.888030 5.389893 2.482196 15 S 1.844354 2.698246 3.050055 2.716606 4.185835 16 O 2.725033 2.899885 2.397081 1.431222 4.906406 17 O 2.632372 3.861863 4.241844 3.599656 5.215256 18 H 3.914354 3.444996 2.195243 1.108921 5.570172 19 H 1.108642 2.154838 2.881849 2.922503 3.428718 6 7 8 9 10 6 H 0.000000 7 C 2.670563 0.000000 8 C 4.597682 2.805214 0.000000 9 H 3.969850 4.204639 3.258019 0.000000 10 C 4.845219 2.424954 1.397925 4.467810 0.000000 11 C 4.059598 1.396927 2.423672 4.844058 1.399004 12 H 5.553665 3.894607 1.089416 3.486806 2.158640 13 H 5.915194 3.410155 2.158012 5.362793 1.088701 14 H 4.750886 2.156670 3.409745 5.915168 2.159513 15 S 2.432570 3.843417 4.326143 3.066769 5.109783 16 O 3.688380 4.209139 3.514798 2.079863 4.646180 17 O 2.993592 5.024994 5.593752 3.565522 6.442977 18 H 5.000180 4.616966 2.696490 1.803837 4.085236 19 H 1.750704 3.212404 4.195538 2.557863 4.819744 11 12 13 14 15 11 C 0.000000 12 H 3.409966 0.000000 13 H 2.159728 2.483912 0.000000 14 H 1.089441 4.307625 2.485979 0.000000 15 S 4.913009 4.950396 6.135306 5.845129 0.000000 16 O 4.924933 3.812096 5.562027 5.975094 1.694558 17 O 6.203920 6.157327 7.488031 7.122335 1.459989 18 H 4.866569 2.466066 4.776417 5.937660 3.583567 19 H 4.424740 4.971626 5.891321 5.312492 2.458775 16 17 18 19 16 O 0.000000 17 O 2.581200 0.000000 18 H 1.992592 4.425033 0.000000 19 H 3.068804 2.752292 4.016893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453420 0.7051151 0.5791443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1907764986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772593455216E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024700 -0.000295144 -0.000649634 2 6 -0.000042370 -0.000087035 -0.000442485 3 6 -0.000029792 -0.000067264 -0.000189320 4 6 0.000058459 -0.000114874 -0.000362744 5 1 -0.000021503 0.000004240 -0.000039118 6 1 -0.000014158 0.000004125 -0.000097796 7 6 -0.000203911 0.000022242 -0.000237370 8 6 -0.000093343 0.000023789 0.000307198 9 1 0.000017830 -0.000009500 -0.000036797 10 6 -0.000253335 0.000137301 0.000587294 11 6 -0.000265259 0.000108624 0.000320653 12 1 -0.000002776 0.000000852 0.000042616 13 1 -0.000011904 0.000013456 0.000090791 14 1 -0.000025576 0.000017430 0.000047063 15 16 0.001202117 0.000050303 0.000172912 16 8 -0.000137226 -0.000259510 -0.000730335 17 8 -0.000138462 0.000534904 0.001314738 18 1 0.000004857 -0.000009279 -0.000028633 19 1 -0.000018945 -0.000074660 -0.000069032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314738 RMS 0.000321428 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015792768 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.95139 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741439 -1.111593 0.677160 2 6 0 -0.630838 -0.654029 0.358852 3 6 0 -0.874921 0.732623 0.273082 4 6 0 0.279520 1.668417 0.499951 5 1 0 -1.491725 -2.631343 0.181496 6 1 0 0.876602 -2.203155 0.578480 7 6 0 -1.670993 -1.560475 0.108739 8 6 0 -2.147059 1.197592 -0.075417 9 1 0 0.640820 1.645834 1.545940 10 6 0 -3.177183 0.288153 -0.331822 11 6 0 -2.939046 -1.087177 -0.236639 12 1 0 -2.335009 2.267731 -0.154835 13 1 0 -4.165444 0.651227 -0.608883 14 1 0 -3.744884 -1.792850 -0.435417 15 16 0 1.913114 -0.271261 -0.472804 16 8 0 1.353039 1.324369 -0.381955 17 8 0 3.215888 -0.372331 0.178991 18 1 0 0.060226 2.717792 0.216403 19 1 0 1.014128 -0.890536 1.728992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481157 0.000000 3 C 2.485363 1.410581 0.000000 4 C 2.823690 2.498483 1.503301 0.000000 5 H 2.746332 2.163874 3.421272 4.661186 0.000000 6 H 1.104317 2.172649 3.432185 3.918130 2.439244 7 C 2.518814 1.402186 2.432908 3.792531 1.088204 8 C 3.773874 2.432287 1.398565 2.537915 3.893098 9 H 2.892803 2.883689 2.179814 1.106861 4.970281 10 C 4.281697 2.801537 2.421544 3.813892 3.409944 11 C 3.792307 2.422819 2.798590 4.300585 2.157319 12 H 4.645059 3.421222 2.161372 2.761102 4.982487 13 H 5.370189 3.890198 3.407643 4.692749 4.306824 14 H 4.672154 3.409554 3.888016 5.389908 2.482011 15 S 1.844288 2.703674 3.055695 2.716106 4.194165 16 O 2.725746 2.898037 2.396464 1.431282 4.904877 17 O 2.630129 3.861218 4.238454 3.590254 5.221567 18 H 3.916699 3.444857 2.195132 1.108908 5.569830 19 H 1.108863 2.153864 2.884931 2.932308 3.421177 6 7 8 9 10 6 H 0.000000 7 C 2.669070 0.000000 8 C 4.597303 2.804904 0.000000 9 H 3.975713 4.206001 3.256070 0.000000 10 C 4.844423 2.424898 1.397847 4.466143 0.000000 11 C 4.058201 1.396874 2.423511 4.843798 1.399036 12 H 5.553469 3.894298 1.089417 3.483525 2.158544 13 H 5.914351 3.410116 2.158003 5.360287 1.088689 14 H 4.749154 2.156647 3.409602 5.914788 2.159534 15 S 2.431413 3.853063 4.335950 3.060934 5.122885 16 O 3.686849 4.208073 3.515782 2.080234 4.647490 17 O 2.997293 5.029735 5.593799 3.545775 6.447366 18 H 5.001329 4.616523 2.695974 1.803844 4.084668 19 H 1.750875 3.206854 4.196341 2.570222 4.816985 11 12 13 14 15 11 C 0.000000 12 H 3.409833 0.000000 13 H 2.159783 2.483896 0.000000 14 H 1.089431 4.307527 2.486055 0.000000 15 S 4.925947 4.959248 6.149664 5.859144 0.000000 16 O 4.925309 3.813556 5.564015 5.975678 1.693510 17 O 6.210231 6.155796 7.493496 7.130758 1.460230 18 H 4.866073 2.465263 4.775780 5.937139 3.583663 19 H 4.419272 4.973950 5.888179 5.305377 2.457556 16 17 18 19 16 O 0.000000 17 O 2.581407 0.000000 18 H 1.992743 4.416839 0.000000 19 H 3.078435 2.742041 4.027143 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3520983 0.7036838 0.5779864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1615969732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.774230252803E-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=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020076 -0.000279125 -0.000606888 2 6 -0.000036291 -0.000078715 -0.000410003 3 6 -0.000025405 -0.000061310 -0.000164645 4 6 0.000062652 -0.000108141 -0.000348384 5 1 -0.000019849 0.000004849 -0.000038827 6 1 -0.000013393 0.000005661 -0.000091723 7 6 -0.000185013 0.000022922 -0.000234903 8 6 -0.000080340 0.000024329 0.000309900 9 1 0.000018687 -0.000008441 -0.000036477 10 6 -0.000226836 0.000129379 0.000556759 11 6 -0.000234707 0.000105263 0.000285169 12 1 -0.000001828 0.000000316 0.000043089 13 1 -0.000009165 0.000012137 0.000085974 14 1 -0.000022830 0.000016201 0.000041115 15 16 0.001120848 0.000032041 0.000180564 16 8 -0.000142784 -0.000263204 -0.000716812 17 8 -0.000170974 0.000525366 0.001240306 18 1 0.000005167 -0.000008916 -0.000027773 19 1 -0.000017866 -0.000070612 -0.000066441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240306 RMS 0.000304392 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016683186 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.22062 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740593 -1.117085 0.664906 2 6 0 -0.631383 -0.655627 0.350689 3 6 0 -0.874866 0.731331 0.270027 4 6 0 0.280878 1.666362 0.492956 5 1 0 -1.495387 -2.631559 0.172367 6 1 0 0.873753 -2.208087 0.556575 7 6 0 -1.674118 -1.560302 0.104079 8 6 0 -2.148882 1.198391 -0.069118 9 1 0 0.645637 1.643974 1.537718 10 6 0 -3.181723 0.290801 -0.320665 11 6 0 -2.944084 -1.085031 -0.231194 12 1 0 -2.336218 2.268929 -0.144514 13 1 0 -4.171619 0.655563 -0.589504 14 1 0 -3.751891 -1.789442 -0.426369 15 16 0 1.920799 -0.271043 -0.471973 16 8 0 1.350663 1.320556 -0.392916 17 8 0 3.214902 -0.364447 0.198513 18 1 0 0.061406 2.715739 0.209620 19 1 0 1.011271 -0.906287 1.719590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481213 0.000000 3 C 2.486419 1.410476 0.000000 4 C 2.826391 2.498819 1.503238 0.000000 5 H 2.745147 2.163934 3.421055 4.661548 0.000000 6 H 1.104423 2.172085 3.432194 3.920064 2.437165 7 C 2.518292 1.402337 2.432678 3.792703 1.088210 8 C 3.774822 2.432370 1.398671 2.537451 3.892799 9 H 2.897286 2.885825 2.179882 1.106832 4.972762 10 C 4.282296 2.801906 2.421688 3.813628 3.409839 11 C 3.792211 2.423131 2.798581 4.300574 2.157159 12 H 4.646183 3.421216 2.161390 2.760190 4.982188 13 H 5.370815 3.890560 3.407803 4.692353 4.306720 14 H 4.671761 3.409828 3.887999 5.389895 2.481825 15 S 1.844226 2.708932 3.061219 2.715505 4.202088 16 O 2.726402 2.895989 2.395758 1.431359 4.902934 17 O 2.627964 3.860292 4.234625 3.580416 5.227553 18 H 3.919072 3.444701 2.195024 1.108891 5.569434 19 H 1.109082 2.152912 2.887998 2.942215 3.413767 6 7 8 9 10 6 H 0.000000 7 C 2.667588 0.000000 8 C 4.596945 2.804600 0.000000 9 H 3.981589 4.207609 3.254197 0.000000 10 C 4.843643 2.424843 1.397768 4.464678 0.000000 11 C 4.056812 1.396819 2.423351 4.843822 1.399068 12 H 5.553298 3.893993 1.089418 3.480220 2.158448 13 H 5.913525 3.410077 2.157993 5.357984 1.088678 14 H 4.747423 2.156622 3.409459 5.914747 2.159554 15 S 2.430299 3.862312 4.345553 3.054863 5.135591 16 O 3.685145 4.206619 3.516615 2.080627 4.648455 17 O 3.001365 5.034035 5.593234 3.525387 6.451024 18 H 5.002434 4.616027 2.695443 1.803843 4.084044 19 H 1.751056 3.201395 4.197107 2.582750 4.814235 11 12 13 14 15 11 C 0.000000 12 H 3.409701 0.000000 13 H 2.159837 2.483881 0.000000 14 H 1.089422 4.307429 2.486128 0.000000 15 S 4.938385 4.967986 6.163601 5.872565 0.000000 16 O 4.925226 3.814998 5.565650 5.975722 1.692481 17 O 6.215867 6.153639 7.498139 7.138437 1.460472 18 H 4.865505 2.464478 4.775085 5.936528 3.583682 19 H 4.413881 4.976200 5.885036 5.298378 2.456364 16 17 18 19 16 O 0.000000 17 O 2.581552 0.000000 18 H 1.992930 4.408198 0.000000 19 H 3.088154 2.731897 4.037490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585554 0.7023495 0.5769248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1373092190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.775779440362E-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=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015943 -0.000264190 -0.000567387 2 6 -0.000031007 -0.000071530 -0.000380463 3 6 -0.000021228 -0.000056201 -0.000144633 4 6 0.000065194 -0.000101602 -0.000334255 5 1 -0.000018445 0.000005396 -0.000038105 6 1 -0.000012658 0.000007201 -0.000086085 7 6 -0.000168702 0.000023351 -0.000229964 8 6 -0.000068035 0.000023856 0.000307893 9 1 0.000018962 -0.000007385 -0.000035928 10 6 -0.000202819 0.000121269 0.000527034 11 6 -0.000208123 0.000101516 0.000255122 12 1 -0.000000878 -0.000000273 0.000042893 13 1 -0.000006649 0.000010843 0.000081337 14 1 -0.000020396 0.000015119 0.000036164 15 16 0.001044186 0.000018105 0.000186999 16 8 -0.000142896 -0.000263317 -0.000695118 17 8 -0.000198973 0.000513252 0.001165670 18 1 0.000005346 -0.000008569 -0.000027020 19 1 -0.000016937 -0.000066842 -0.000064156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165670 RMS 0.000287751 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017682888 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.48986 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739782 -1.122583 0.652765 2 6 0 -0.631870 -0.657194 0.342661 3 6 0 -0.874732 0.730062 0.267180 4 6 0 0.282351 1.664339 0.485868 5 1 0 -1.498909 -2.631735 0.162938 6 1 0 0.870918 -2.212926 0.534744 7 6 0 -1.677098 -1.560097 0.099272 8 6 0 -2.150570 1.199203 -0.062542 9 1 0 0.650774 1.642296 1.529318 10 6 0 -3.186025 0.293453 -0.309495 11 6 0 -2.948863 -1.082869 -0.226025 12 1 0 -2.337308 2.270135 -0.133725 13 1 0 -4.177485 0.659888 -0.570127 14 1 0 -3.758537 -1.786026 -0.417907 15 16 0 1.928319 -0.270919 -0.471063 16 8 0 1.348188 1.316553 -0.404123 17 8 0 3.213460 -0.356317 0.218000 18 1 0 0.062683 2.713681 0.202627 19 1 0 1.008470 -0.922079 1.710190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481276 0.000000 3 C 2.487493 1.410375 0.000000 4 C 2.829140 2.499164 1.503176 0.000000 5 H 2.743940 2.163994 3.420840 4.661912 0.000000 6 H 1.104524 2.171536 3.432209 3.921988 2.435101 7 C 2.517753 1.402488 2.432449 3.792872 1.088216 8 C 3.775776 2.432457 1.398776 2.536968 3.892504 9 H 2.901866 2.888076 2.179985 1.106802 4.975487 10 C 4.282880 2.802275 2.421829 3.813340 3.409734 11 C 3.792090 2.423440 2.798569 4.300545 2.156999 12 H 4.647320 3.421216 2.161407 2.759256 4.981893 13 H 5.371422 3.890922 3.407959 4.691927 4.306616 14 H 4.671334 3.410099 3.887978 5.389861 2.481638 15 S 1.844164 2.714023 3.066604 2.714802 4.209668 16 O 2.727004 2.893785 2.394993 1.431449 4.900663 17 O 2.625884 3.859097 4.230360 3.570183 5.233257 18 H 3.921480 3.444533 2.194917 1.108872 5.568987 19 H 1.109299 2.151979 2.891072 2.952249 3.406444 6 7 8 9 10 6 H 0.000000 7 C 2.666122 0.000000 8 C 4.596603 2.804299 0.000000 9 H 3.987528 4.209434 3.252365 0.000000 10 C 4.842877 2.424789 1.397689 4.463366 0.000000 11 C 4.055431 1.396764 2.423190 4.844083 1.399098 12 H 5.553143 3.893692 1.089419 3.476856 2.158353 13 H 5.912713 3.410039 2.157982 5.355827 1.088667 14 H 4.745697 2.156596 3.409315 5.914989 2.159573 15 S 2.429226 3.871213 4.354938 3.048612 5.147925 16 O 3.683270 4.204863 3.517350 2.081031 4.649169 17 O 3.005799 5.037930 5.592063 3.504478 6.453980 18 H 5.003499 4.615484 2.694893 1.803836 4.083366 19 H 1.751251 3.195997 4.197851 2.595512 4.811490 11 12 13 14 15 11 C 0.000000 12 H 3.409568 0.000000 13 H 2.159889 2.483867 0.000000 14 H 1.089413 4.307330 2.486199 0.000000 15 S 4.950375 4.976577 6.177140 5.885466 0.000000 16 O 4.924793 3.816453 5.567030 5.975351 1.691478 17 O 6.220873 6.150852 7.501992 7.145431 1.460715 18 H 4.864868 2.463701 4.774332 5.935836 3.583614 19 H 4.408545 4.978402 5.881887 5.291461 2.455198 16 17 18 19 16 O 0.000000 17 O 2.581622 0.000000 18 H 1.993147 4.399149 0.000000 19 H 3.097935 2.721893 4.047964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647201 0.7011039 0.5759509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1173565456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777242850385E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012210 -0.000250052 -0.000530685 2 6 -0.000026420 -0.000065254 -0.000353383 3 6 -0.000017414 -0.000051742 -0.000128547 4 6 0.000066200 -0.000095173 -0.000320113 5 1 -0.000017244 0.000005876 -0.000037000 6 1 -0.000011946 0.000008800 -0.000080812 7 6 -0.000154552 0.000023567 -0.000222831 8 6 -0.000056498 0.000022544 0.000301799 9 1 0.000018755 -0.000006346 -0.000035131 10 6 -0.000180985 0.000113019 0.000497894 11 6 -0.000184819 0.000097336 0.000229774 12 1 0.000000048 -0.000000887 0.000042114 13 1 -0.000004319 0.000009569 0.000076836 14 1 -0.000018214 0.000014142 0.000032066 15 16 0.000971688 0.000008020 0.000192271 16 8 -0.000138565 -0.000260079 -0.000666753 17 8 -0.000222769 0.000498185 0.001091001 18 1 0.000005400 -0.000008223 -0.000026318 19 1 -0.000016138 -0.000063302 -0.000062183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091001 RMS 0.000271363 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018821948 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.75910 # 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 0.739001 -1.128096 0.640698 2 6 0 -0.632303 -0.658737 0.334738 3 6 0 -0.874516 0.728808 0.264486 4 6 0 0.283918 1.662352 0.478681 5 1 0 -1.502323 -2.631873 0.153276 6 1 0 0.868094 -2.217679 0.512917 7 6 0 -1.679956 -1.559865 0.094352 8 6 0 -2.152122 1.200016 -0.055746 9 1 0 0.656140 1.640814 1.520761 10 6 0 -3.190106 0.296101 -0.298308 11 6 0 -2.953418 -1.080698 -0.221073 12 1 0 -2.338262 2.271335 -0.122564 13 1 0 -4.183061 0.664193 -0.550739 14 1 0 -3.764879 -1.782604 -0.409907 15 16 0 1.935684 -0.270866 -0.470075 16 8 0 1.345669 1.312393 -0.415492 17 8 0 3.211572 -0.347965 0.237434 18 1 0 0.064037 2.711615 0.195400 19 1 0 1.005710 -0.937954 1.700762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481346 0.000000 3 C 2.488587 1.410278 0.000000 4 C 2.831951 2.499526 1.503114 0.000000 5 H 2.742711 2.164054 3.420626 4.662286 0.000000 6 H 1.104620 2.171000 3.432229 3.923910 2.433059 7 C 2.517196 1.402638 2.432222 3.793045 1.088222 8 C 3.776736 2.432548 1.398879 2.536465 3.892211 9 H 2.906585 2.890444 2.180112 1.106772 4.978436 10 C 4.283451 2.802644 2.421968 3.813029 3.409628 11 C 3.791946 2.423747 2.798555 4.300502 2.156839 12 H 4.648467 3.421219 2.161423 2.758294 4.981599 13 H 5.372012 3.891284 3.408113 4.691474 4.306511 14 H 4.670877 3.410368 3.887955 5.389811 2.481450 15 S 1.844102 2.718957 3.071833 2.714001 4.216967 16 O 2.727557 2.891465 2.394194 1.431549 4.898141 17 O 2.623896 3.857644 4.225670 3.559597 5.238713 18 H 3.923933 3.444355 2.194808 1.108851 5.568494 19 H 1.109514 2.151063 2.894173 2.962441 3.399162 6 7 8 9 10 6 H 0.000000 7 C 2.664673 0.000000 8 C 4.596273 2.803999 0.000000 9 H 3.993575 4.211452 3.250540 0.000000 10 C 4.842124 2.424735 1.397609 4.462160 0.000000 11 C 4.054062 1.396709 2.423028 4.844535 1.399128 12 H 5.553000 3.893393 1.089420 3.473402 2.158257 13 H 5.911913 3.410001 2.157971 5.353762 1.088657 14 H 4.743979 2.156570 3.409170 5.915461 2.159591 15 S 2.428189 3.879814 4.364095 3.042233 5.159911 16 O 3.681227 4.202882 3.518038 2.081439 4.649714 17 O 3.010582 5.041450 5.590296 3.483159 6.456262 18 H 5.004525 4.614896 2.694321 1.803825 4.082635 19 H 1.751460 3.190632 4.198588 2.608571 4.808746 11 12 13 14 15 11 C 0.000000 12 H 3.409434 0.000000 13 H 2.159941 2.483852 0.000000 14 H 1.089404 4.307229 2.486267 0.000000 15 S 4.961970 4.984995 6.190306 5.897915 0.000000 16 O 4.924107 3.817948 5.568241 5.974675 1.690505 17 O 6.225289 6.147438 7.505083 7.151790 1.460959 18 H 4.864167 2.462924 4.773522 5.935066 3.583450 19 H 4.403239 4.980583 5.878731 5.284589 2.454057 16 17 18 19 16 O 0.000000 17 O 2.581607 0.000000 18 H 1.993388 4.389735 0.000000 19 H 3.107759 2.712055 4.058598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3705983 0.6999396 0.5750566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1012037237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778621535233E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008787 -0.000236471 -0.000496328 2 6 -0.000022446 -0.000059704 -0.000328317 3 6 -0.000014080 -0.000047764 -0.000115688 4 6 0.000065836 -0.000088796 -0.000305765 5 1 -0.000016202 0.000006284 -0.000035562 6 1 -0.000011254 0.000010497 -0.000075830 7 6 -0.000142170 0.000023606 -0.000213781 8 6 -0.000045758 0.000020567 0.000292225 9 1 0.000018156 -0.000005336 -0.000034085 10 6 -0.000161067 0.000104664 0.000469154 11 6 -0.000164216 0.000092728 0.000208376 12 1 0.000000934 -0.000001503 0.000040833 13 1 -0.000002150 0.000008313 0.000072433 14 1 -0.000016231 0.000013235 0.000028687 15 16 0.000902919 0.000001240 0.000196446 16 8 -0.000130741 -0.000253801 -0.000633096 17 8 -0.000242635 0.000480052 0.001016430 18 1 0.000005340 -0.000007873 -0.000025620 19 1 -0.000015447 -0.000059939 -0.000060513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016430 RMS 0.000255135 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020134793 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.02835 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738248 -1.133633 0.628668 2 6 0 -0.632688 -0.660262 0.326893 3 6 0 -0.874218 0.727562 0.261896 4 6 0 0.285562 1.660401 0.471391 5 1 0 -1.505661 -2.631975 0.143442 6 1 0 0.865281 -2.222350 0.491025 7 6 0 -1.682717 -1.559610 0.089349 8 6 0 -2.153535 1.200821 -0.048783 9 1 0 0.661653 1.639538 1.512064 10 6 0 -3.193982 0.298734 -0.287099 11 6 0 -2.957781 -1.078522 -0.216279 12 1 0 -2.339070 2.272515 -0.111118 13 1 0 -4.188366 0.668467 -0.531327 14 1 0 -3.770968 -1.779182 -0.402253 15 16 0 1.942906 -0.270866 -0.469011 16 8 0 1.343159 1.308107 -0.426950 17 8 0 3.209246 -0.339424 0.256801 18 1 0 0.065449 2.709542 0.187919 19 1 0 1.002978 -0.953951 1.691273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481423 0.000000 3 C 2.489702 1.410183 0.000000 4 C 2.834835 2.499909 1.503053 0.000000 5 H 2.741459 2.164113 3.420415 4.662673 0.000000 6 H 1.104711 2.170476 3.432249 3.925840 2.431043 7 C 2.516623 1.402788 2.431995 3.793225 1.088228 8 C 3.777701 2.432640 1.398981 2.535939 3.891917 9 H 2.911483 2.892928 2.180257 1.106743 4.981586 10 C 4.284009 2.803014 2.422105 3.812699 3.409523 11 C 3.791781 2.424053 2.798540 4.300450 2.156679 12 H 4.649626 3.421225 2.161438 2.757299 4.981305 13 H 5.372586 3.891646 3.408266 4.690993 4.306406 14 H 4.670392 3.410636 3.887932 5.389752 2.481261 15 S 1.844035 2.723744 3.076893 2.713105 4.224044 16 O 2.728065 2.889071 2.393387 1.431656 4.895443 17 O 2.622000 3.855945 4.220564 3.548701 5.243948 18 H 3.926438 3.444168 2.194696 1.108829 5.567959 19 H 1.109729 2.150160 2.897321 2.972816 3.391874 6 7 8 9 10 6 H 0.000000 7 C 2.663242 0.000000 8 C 4.595948 2.803700 0.000000 9 H 3.999770 4.213637 3.248692 0.000000 10 C 4.841379 2.424681 1.397529 4.461016 0.000000 11 C 4.052705 1.396654 2.422865 4.845134 1.399157 12 H 5.552860 3.893093 1.089421 3.469831 2.158161 13 H 5.911123 3.409962 2.157959 5.351739 1.088646 14 H 4.742272 2.156543 3.409024 5.916112 2.159608 15 S 2.427187 3.888158 4.373018 3.035772 5.171572 16 O 3.679018 4.200749 3.518719 2.081843 4.650165 17 O 3.015700 5.044620 5.587947 3.461532 6.457894 18 H 5.005513 4.614267 2.693725 1.803810 4.081853 19 H 1.751683 3.185269 4.199335 2.621985 4.806001 11 12 13 14 15 11 C 0.000000 12 H 3.409298 0.000000 13 H 2.159992 2.483836 0.000000 14 H 1.089396 4.307127 2.486336 0.000000 15 S 4.973220 4.993216 6.203123 5.909977 0.000000 16 O 4.923257 3.819508 5.569363 5.973797 1.689563 17 O 6.229149 6.143404 7.507440 7.157558 1.461205 18 H 4.863407 2.462139 4.772656 5.934226 3.583188 19 H 4.397941 4.982769 5.875563 5.277728 2.452937 16 17 18 19 16 O 0.000000 17 O 2.581503 0.000000 18 H 1.993646 4.380000 0.000000 19 H 3.117612 2.702402 4.069425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761942 0.6988496 0.5742341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0883507885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779916042129E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005625 -0.000223251 -0.000463858 2 6 -0.000018997 -0.000054702 -0.000304853 3 6 -0.000011264 -0.000044139 -0.000105407 4 6 0.000064267 -0.000082454 -0.000291049 5 1 -0.000015282 0.000006619 -0.000033844 6 1 -0.000010580 0.000012322 -0.000071068 7 6 -0.000131253 0.000023486 -0.000203102 8 6 -0.000035865 0.000018086 0.000279739 9 1 0.000017251 -0.000004368 -0.000032802 10 6 -0.000142829 0.000096280 0.000440642 11 6 -0.000145787 0.000087695 0.000190251 12 1 0.000001760 -0.000002099 0.000039142 13 1 -0.000000118 0.000007076 0.000068095 14 1 -0.000014410 0.000012371 0.000025893 15 16 0.000837437 -0.000002793 0.000199554 16 8 -0.000120290 -0.000244835 -0.000595417 17 8 -0.000258754 0.000458926 0.000942104 18 1 0.000005182 -0.000007514 -0.000024886 19 1 -0.000014845 -0.000056707 -0.000059133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942104 RMS 0.000239012 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021657643 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.29759 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737520 -1.139203 0.616635 2 6 0 -0.633028 -0.661776 0.319102 3 6 0 -0.873836 0.726316 0.259366 4 6 0 0.287267 1.658492 0.463995 5 1 0 -1.508947 -2.632044 0.133493 6 1 0 0.862477 -2.226939 0.468998 7 6 0 -1.685397 -1.559338 0.084293 8 6 0 -2.154808 1.201607 -0.041699 9 1 0 0.667243 1.638477 1.503245 10 6 0 -3.197667 0.301344 -0.275863 11 6 0 -2.961980 -1.076349 -0.211591 12 1 0 -2.339723 2.273666 -0.099465 13 1 0 -4.193417 0.672700 -0.511878 14 1 0 -3.776845 -1.775763 -0.394838 15 16 0 1.949997 -0.270899 -0.467871 16 8 0 1.340699 1.303727 -0.438434 17 8 0 3.206492 -0.330724 0.276093 18 1 0 0.066899 2.707460 0.180168 19 1 0 1.000261 -0.970112 1.681691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481507 0.000000 3 C 2.490837 1.410091 0.000000 4 C 2.837802 2.500316 1.502992 0.000000 5 H 2.740185 2.164172 3.420204 4.663080 0.000000 6 H 1.104799 2.169962 3.432265 3.927781 2.429058 7 C 2.516034 1.402937 2.431768 3.793416 1.088234 8 C 3.778672 2.432733 1.399083 2.535390 3.891621 9 H 2.916594 2.895525 2.180412 1.106717 4.984914 10 C 4.284557 2.803383 2.422244 3.812349 3.409416 11 C 3.791597 2.424360 2.798526 4.300392 2.156519 12 H 4.650796 3.421232 2.161453 2.756267 4.981009 13 H 5.373144 3.892008 3.408418 4.690485 4.306300 14 H 4.669880 3.410903 3.887910 5.389685 2.481071 15 S 1.843964 2.728393 3.081775 2.712120 4.230949 16 O 2.728534 2.886635 2.392590 1.431766 4.892634 17 O 2.620197 3.854006 4.215055 3.537536 5.248978 18 H 3.929002 3.443974 2.194581 1.108808 5.567385 19 H 1.109942 2.149269 2.900537 2.983404 3.384533 6 7 8 9 10 6 H 0.000000 7 C 2.661832 0.000000 8 C 4.595623 2.803398 0.000000 9 H 4.006148 4.215965 3.246795 0.000000 10 C 4.840640 2.424626 1.397448 4.459897 0.000000 11 C 4.051361 1.396599 2.422699 4.845843 1.399184 12 H 5.552718 3.892792 1.089422 3.466120 2.158063 13 H 5.910337 3.409924 2.157947 5.349716 1.088635 14 H 4.740578 2.156516 3.408877 5.916897 2.159624 15 S 2.426214 3.896286 4.381703 3.029269 5.182931 16 O 3.676647 4.198528 3.519431 2.082239 4.650587 17 O 3.021134 5.047461 5.585031 3.439686 6.458902 18 H 5.006462 4.613600 2.693103 1.803793 4.081024 19 H 1.751921 3.179879 4.200107 2.635807 4.803251 11 12 13 14 15 11 C 0.000000 12 H 3.409160 0.000000 13 H 2.160043 2.483819 0.000000 14 H 1.089388 4.307022 2.486403 0.000000 15 S 4.984169 5.001223 6.215614 5.921711 0.000000 16 O 4.922322 3.821150 5.570460 5.972806 1.688656 17 O 6.232482 6.138762 7.509089 7.162771 1.461452 18 H 4.862591 2.461342 4.771737 5.933321 3.582825 19 H 4.392625 4.984988 5.872383 5.270844 2.451839 16 17 18 19 16 O 0.000000 17 O 2.581310 0.000000 18 H 1.993916 4.369989 0.000000 19 H 3.127486 2.692950 4.080475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815101 0.6978277 0.5734764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0783400770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.781126636118E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002677 -0.000210245 -0.000432838 2 6 -0.000016004 -0.000050135 -0.000282639 3 6 -0.000009033 -0.000040746 -0.000097117 4 6 0.000061691 -0.000076138 -0.000275848 5 1 -0.000014454 0.000006883 -0.000031891 6 1 -0.000009922 0.000014293 -0.000066458 7 6 -0.000121476 0.000023239 -0.000191091 8 6 -0.000026790 0.000015256 0.000264905 9 1 0.000016119 -0.000003452 -0.000031307 10 6 -0.000126072 0.000087911 0.000412233 11 6 -0.000129138 0.000082288 0.000174732 12 1 0.000002516 -0.000002662 0.000037105 13 1 0.000001788 0.000005861 0.000063798 14 1 -0.000012713 0.000011532 0.000023578 15 16 0.000774845 -0.000004615 0.000201595 16 8 -0.000108024 -0.000233573 -0.000554833 17 8 -0.000271283 0.000435013 0.000868181 18 1 0.000004941 -0.000007148 -0.000024085 19 1 -0.000014315 -0.000053560 -0.000058020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868181 RMS 0.000222975 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023436897 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.56684 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736813 -1.144811 0.604563 2 6 0 -0.633327 -0.663282 0.311341 3 6 0 -0.873371 0.725067 0.256857 4 6 0 0.289018 1.656626 0.456490 5 1 0 -1.512202 -2.632083 0.123482 6 1 0 0.859680 -2.231444 0.446769 7 6 0 -1.688015 -1.559052 0.079212 8 6 0 -2.155943 1.202367 -0.034536 9 1 0 0.672846 1.637639 1.494318 10 6 0 -3.201174 0.303925 -0.264597 11 6 0 -2.966037 -1.074182 -0.206959 12 1 0 -2.340215 2.274777 -0.087677 13 1 0 -4.198229 0.676885 -0.492384 14 1 0 -3.782547 -1.772353 -0.387563 15 16 0 1.956966 -0.270949 -0.466654 16 8 0 1.338326 1.299280 -0.449894 17 8 0 3.203316 -0.321897 0.295305 18 1 0 0.068370 2.705372 0.172137 19 1 0 0.997552 -0.986473 1.671983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481598 0.000000 3 C 2.491995 1.410001 0.000000 4 C 2.840862 2.500753 1.502932 0.000000 5 H 2.738884 2.164230 3.419993 4.663509 0.000000 6 H 1.104883 2.169457 3.432272 3.929738 2.427108 7 C 2.515428 1.403087 2.431543 3.793624 1.088240 8 C 3.779648 2.432825 1.399185 2.534817 3.891322 9 H 2.921949 2.898234 2.180570 1.106694 4.988402 10 C 4.285093 2.803753 2.422384 3.811983 3.409307 11 C 3.791393 2.424667 2.798513 4.300333 2.156359 12 H 4.651977 3.421239 2.161467 2.755195 4.980710 13 H 5.373687 3.892370 3.408572 4.689951 4.306193 14 H 4.669341 3.411172 3.887890 5.389617 2.480881 15 S 1.843885 2.732914 3.086474 2.711050 4.237729 16 O 2.728971 2.884189 2.391824 1.431878 4.889774 17 O 2.618485 3.851835 4.209155 3.526140 5.253817 18 H 3.931630 3.443775 2.194461 1.108787 5.566777 19 H 1.110154 2.148387 2.903843 2.994230 3.377093 6 7 8 9 10 6 H 0.000000 7 C 2.660443 0.000000 8 C 4.595291 2.803093 0.000000 9 H 4.012738 4.218414 3.244828 0.000000 10 C 4.839904 2.424570 1.397367 4.458768 0.000000 11 C 4.050028 1.396544 2.422532 4.846627 1.399211 12 H 5.552567 3.892488 1.089424 3.462253 2.157965 13 H 5.909554 3.409884 2.157935 5.347654 1.088625 14 H 4.738898 2.156489 3.408728 5.917774 2.159639 15 S 2.425267 3.904236 4.390149 3.022761 5.194008 16 O 3.674115 4.196278 3.520204 2.082621 4.651035 17 O 3.026870 5.049986 5.581562 3.417702 6.459306 18 H 5.007369 4.612898 2.692454 1.803776 4.080148 19 H 1.752174 3.174435 4.200924 2.650087 4.800497 11 12 13 14 15 11 C 0.000000 12 H 3.409019 0.000000 13 H 2.160093 2.483800 0.000000 14 H 1.089380 4.306915 2.486472 0.000000 15 S 4.994856 5.009003 6.227798 5.933168 0.000000 16 O 4.921370 3.822887 5.571590 5.971780 1.687784 17 O 6.235312 6.133525 7.510052 7.167455 1.461699 18 H 4.861725 2.460529 4.770767 5.932356 3.582364 19 H 4.387272 4.987268 5.869189 5.263904 2.450758 16 17 18 19 16 O 0.000000 17 O 2.581032 0.000000 18 H 1.994192 4.359749 0.000000 19 H 3.137380 2.683709 4.091776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865464 0.6968686 0.5727773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707602478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.782253472796E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000102 -0.000197333 -0.000402900 2 6 -0.000013394 -0.000045895 -0.000261369 3 6 -0.000007382 -0.000037503 -0.000090285 4 6 0.000058294 -0.000069866 -0.000260098 5 1 -0.000013691 0.000007077 -0.000029757 6 1 -0.000009277 0.000016420 -0.000061935 7 6 -0.000112613 0.000022885 -0.000178020 8 6 -0.000018562 0.000012208 0.000248216 9 1 0.000014825 -0.000002601 -0.000029629 10 6 -0.000110624 0.000079633 0.000383851 11 6 -0.000113910 0.000076549 0.000161235 12 1 0.000003194 -0.000003180 0.000034798 13 1 0.000003580 0.000004673 0.000059520 14 1 -0.000011111 0.000010707 0.000021634 15 16 0.000714824 -0.000004746 0.000202639 16 8 -0.000094640 -0.000220423 -0.000512341 17 8 -0.000280407 0.000408627 0.000794783 18 1 0.000004635 -0.000006775 -0.000023190 19 1 -0.000013841 -0.000050457 -0.000057152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794783 RMS 0.000207029 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025536207 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.83609 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736127 -1.150463 0.592418 2 6 0 -0.633589 -0.664783 0.303593 3 6 0 -0.872824 0.723811 0.254336 4 6 0 0.290802 1.654808 0.448875 5 1 0 -1.515444 -2.632096 0.113457 6 1 0 0.856891 -2.235862 0.424275 7 6 0 -1.690582 -1.558754 0.074131 8 6 0 -2.156941 1.203094 -0.027330 9 1 0 0.678412 1.637028 1.485299 10 6 0 -3.204513 0.306468 -0.253298 11 6 0 -2.969972 -1.072029 -0.202341 12 1 0 -2.340543 2.275842 -0.075816 13 1 0 -4.202811 0.681013 -0.472839 14 1 0 -3.788104 -1.768957 -0.380343 15 16 0 1.963824 -0.270999 -0.465361 16 8 0 1.336072 1.294795 -0.461285 17 8 0 3.199723 -0.312977 0.314434 18 1 0 0.069846 2.703278 0.163821 19 1 0 0.994843 -1.003069 1.662115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481697 0.000000 3 C 2.493176 1.409912 0.000000 4 C 2.844022 2.501220 1.502873 0.000000 5 H 2.737556 2.164288 3.419783 4.663965 0.000000 6 H 1.104964 2.168958 3.432266 3.931713 2.425197 7 C 2.514804 1.403237 2.431318 3.793850 1.088247 8 C 3.780629 2.432915 1.399287 2.534218 3.891018 9 H 2.927571 2.901052 2.180726 1.106676 4.992030 10 C 4.285619 2.804124 2.422527 3.811599 3.409197 11 C 3.791169 2.424976 2.798504 4.300275 2.156198 12 H 4.653170 3.421245 2.161481 2.754080 4.980408 13 H 5.374215 3.892732 3.408728 4.689391 4.306085 14 H 4.668775 3.411442 3.887874 5.389549 2.480691 15 S 1.843799 2.737318 3.090984 2.709901 4.244422 16 O 2.729379 2.881761 2.391100 1.431988 4.886916 17 O 2.616862 3.849437 4.202878 3.514552 5.258470 18 H 3.934329 3.443572 2.194336 1.108768 5.566138 19 H 1.110365 2.147512 2.907256 3.005318 3.369512 6 7 8 9 10 6 H 0.000000 7 C 2.659077 0.000000 8 C 4.594948 2.802783 0.000000 9 H 4.019564 4.220965 3.242772 0.000000 10 C 4.839168 2.424511 1.397286 4.457602 0.000000 11 C 4.048708 1.396488 2.422361 4.847455 1.399236 12 H 5.552399 3.892179 1.089425 3.458215 2.157864 13 H 5.908769 3.409843 2.157923 5.345522 1.088614 14 H 4.737233 2.156462 3.408577 5.918708 2.159655 15 S 2.424343 3.912039 4.398355 3.016277 5.204820 16 O 3.671426 4.194049 3.521061 2.082985 4.651555 17 O 3.032889 5.052207 5.577556 3.395652 6.459124 18 H 5.008230 4.612165 2.691778 1.803758 4.079229 19 H 1.752443 3.168910 4.201800 2.664865 4.797738 11 12 13 14 15 11 C 0.000000 12 H 3.408875 0.000000 13 H 2.160142 2.483778 0.000000 14 H 1.089372 4.306805 2.486542 0.000000 15 S 5.005315 5.016544 6.239693 5.944390 0.000000 16 O 4.920460 3.824727 5.572799 5.970788 1.686950 17 O 6.237657 6.127710 7.510349 7.171633 1.461948 18 H 4.860814 2.459696 4.769748 5.931338 3.581807 19 H 4.381862 4.989635 5.865984 5.256881 2.449695 16 17 18 19 16 O 0.000000 17 O 2.580672 0.000000 18 H 1.994470 4.349323 0.000000 19 H 3.147292 2.674690 4.103354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913015 0.6959677 0.5721315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652485340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783296726468E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002739 -0.000184416 -0.000373720 2 6 -0.000011113 -0.000041939 -0.000240777 3 6 -0.000006314 -0.000034324 -0.000084477 4 6 0.000054266 -0.000063664 -0.000243782 5 1 -0.000012971 0.000007206 -0.000027488 6 1 -0.000008643 0.000018708 -0.000057442 7 6 -0.000104412 0.000022455 -0.000164158 8 6 -0.000011158 0.000009065 0.000230174 9 1 0.000013426 -0.000001823 -0.000027804 10 6 -0.000096356 0.000071482 0.000355435 11 6 -0.000099858 0.000070565 0.000149248 12 1 0.000003787 -0.000003645 0.000032285 13 1 0.000005266 0.000003519 0.000055240 14 1 -0.000009581 0.000009891 0.000019967 15 16 0.000657057 -0.000003684 0.000202681 16 8 -0.000080764 -0.000205778 -0.000468780 17 8 -0.000286237 0.000380152 0.000722093 18 1 0.000004282 -0.000006398 -0.000022188 19 1 -0.000013416 -0.000047371 -0.000056505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722093 RMS 0.000191196 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028035566 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.10534 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735458 -1.156160 0.580169 2 6 0 -0.633815 -0.666280 0.295842 3 6 0 -0.872199 0.722545 0.251776 4 6 0 0.292605 1.653040 0.441151 5 1 0 -1.518686 -2.632083 0.103463 6 1 0 0.854107 -2.240183 0.401457 7 6 0 -1.693110 -1.558450 0.069073 8 6 0 -2.157803 1.203783 -0.020113 9 1 0 0.683894 1.636648 1.476200 10 6 0 -3.207692 0.308969 -0.241964 11 6 0 -2.973801 -1.069894 -0.197699 12 1 0 -2.340703 2.276853 -0.063938 13 1 0 -4.207174 0.685075 -0.453240 14 1 0 -3.793536 -1.765583 -0.373101 15 16 0 1.970579 -0.271036 -0.463993 16 8 0 1.333963 1.290296 -0.472573 17 8 0 3.195720 -0.303996 0.333479 18 1 0 0.071312 2.701181 0.155216 19 1 0 0.992129 -1.019934 1.652056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481801 0.000000 3 C 2.494381 1.409823 0.000000 4 C 2.847289 2.501722 1.502815 0.000000 5 H 2.736195 2.164345 3.419572 4.664450 0.000000 6 H 1.105043 2.168465 3.432243 3.933707 2.423331 7 C 2.514160 1.403388 2.431093 3.794097 1.088254 8 C 3.781617 2.433002 1.399390 2.533593 3.890709 9 H 2.933481 2.903977 2.180877 1.106663 4.995782 10 C 4.286134 2.804494 2.422675 3.811201 3.409083 11 C 3.790926 2.425287 2.798499 4.300222 2.156036 12 H 4.654377 3.421248 2.161494 2.752920 4.980100 13 H 5.374728 3.893093 3.408887 4.688806 4.305976 14 H 4.668181 3.411713 3.887861 5.389485 2.480500 15 S 1.843703 2.741612 3.095305 2.708681 4.251061 16 O 2.729765 2.879375 2.390433 1.432096 4.884105 17 O 2.615325 3.846818 4.196239 3.502807 5.262938 18 H 3.937100 3.443366 2.194205 1.108751 5.565472 19 H 1.110576 2.146644 2.910796 3.016690 3.361749 6 7 8 9 10 6 H 0.000000 7 C 2.657735 0.000000 8 C 4.594586 2.802467 0.000000 9 H 4.026645 4.223601 3.240612 0.000000 10 C 4.838427 2.424449 1.397204 4.456374 0.000000 11 C 4.047399 1.396432 2.422189 4.848303 1.399260 12 H 5.552209 3.891866 1.089428 3.453995 2.157761 13 H 5.907979 3.409800 2.157911 5.343293 1.088604 14 H 4.735586 2.156435 3.408425 5.919669 2.159670 15 S 2.423438 3.919721 4.406320 3.009845 5.215380 16 O 3.668578 4.191885 3.522020 2.083330 4.652183 17 O 3.039176 5.054129 5.573027 3.373600 6.458370 18 H 5.009040 4.611405 2.691076 1.803742 4.078271 19 H 1.752728 3.163280 4.202754 2.680180 4.794976 11 12 13 14 15 11 C 0.000000 12 H 3.408728 0.000000 13 H 2.160192 2.483753 0.000000 14 H 1.089365 4.306692 2.486613 0.000000 15 S 5.015573 5.023837 6.251312 5.955414 0.000000 16 O 4.919642 3.826676 5.574124 5.969885 1.686153 17 O 6.239530 6.121331 7.509995 7.175318 1.462196 18 H 4.859863 2.458841 4.768683 5.930274 3.581160 19 H 4.376378 4.992115 5.862771 5.249747 2.448647 16 17 18 19 16 O 0.000000 17 O 2.580237 0.000000 18 H 1.994744 4.338754 0.000000 19 H 3.157223 2.665900 4.115232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957722 0.6951214 0.5715344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614899999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.784256679695E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005292 -0.000171488 -0.000345000 2 6 -0.000009117 -0.000038162 -0.000220693 3 6 -0.000005779 -0.000031194 -0.000079299 4 6 0.000049746 -0.000057554 -0.000226876 5 1 -0.000012276 0.000007273 -0.000025120 6 1 -0.000008028 0.000021155 -0.000052933 7 6 -0.000096762 0.000021954 -0.000149774 8 6 -0.000004605 0.000005911 0.000211186 9 1 0.000011980 -0.000001124 -0.000025861 10 6 -0.000083135 0.000063576 0.000326984 11 6 -0.000086727 0.000064372 0.000138300 12 1 0.000004290 -0.000004052 0.000029619 13 1 0.000006840 0.000002405 0.000050967 14 1 -0.000008109 0.000009079 0.000018499 15 16 0.000601359 -0.000001806 0.000201816 16 8 -0.000066894 -0.000190077 -0.000424912 17 8 -0.000288950 0.000350008 0.000650224 18 1 0.000003901 -0.000006021 -0.000021072 19 1 -0.000013026 -0.000044255 -0.000056055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650224 RMS 0.000175517 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031038858 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.37459 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734807 -1.161905 0.567788 2 6 0 -0.634010 -0.667774 0.288076 3 6 0 -0.871495 0.721269 0.249153 4 6 0 0.294419 1.651328 0.433319 5 1 0 -1.521938 -2.632050 0.093540 6 1 0 0.851329 -2.244399 0.378262 7 6 0 -1.695607 -1.558140 0.064060 8 6 0 -2.158530 1.204430 -0.012915 9 1 0 0.689258 1.636503 1.467035 10 6 0 -3.210717 0.311420 -0.230597 11 6 0 -2.977533 -1.067784 -0.193000 12 1 0 -2.340696 2.277807 -0.052094 13 1 0 -4.211324 0.689066 -0.433589 14 1 0 -3.798863 -1.762237 -0.365773 15 16 0 1.977238 -0.271048 -0.462548 16 8 0 1.332018 1.285805 -0.483729 17 8 0 3.191309 -0.294984 0.352439 18 1 0 0.072753 2.699084 0.146324 19 1 0 0.989407 -1.037097 1.641774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481913 0.000000 3 C 2.495612 1.409735 0.000000 4 C 2.850667 2.502260 1.502759 0.000000 5 H 2.734800 2.164403 3.419361 4.664967 0.000000 6 H 1.105121 2.167975 3.432197 3.935717 2.421515 7 C 2.513495 1.403540 2.430869 3.794369 1.088261 8 C 3.782612 2.433085 1.399494 2.532943 3.890393 9 H 2.939695 2.907005 2.181019 1.106656 4.999642 10 C 4.286638 2.804864 2.422828 3.810789 3.408967 11 C 3.790663 2.425601 2.798500 4.300175 2.155874 12 H 4.655598 3.421248 2.161507 2.751714 4.979786 13 H 5.375226 3.893454 3.409050 4.688197 4.305865 14 H 4.667558 3.411988 3.887854 5.389427 2.480309 15 S 1.843598 2.745805 3.099434 2.707395 4.257674 16 O 2.730134 2.877050 2.389830 1.432199 4.881381 17 O 2.613872 3.843980 4.189250 3.490937 5.267219 18 H 3.939946 3.443158 2.194068 1.108735 5.564783 19 H 1.110785 2.145782 2.914481 3.028366 3.353767 6 7 8 9 10 6 H 0.000000 7 C 2.656418 0.000000 8 C 4.594202 2.802145 0.000000 9 H 4.033993 4.226307 3.238339 0.000000 10 C 4.837680 2.424384 1.397122 4.455065 0.000000 11 C 4.046103 1.396375 2.422014 4.849148 1.399283 12 H 5.551989 3.891546 1.089430 3.449586 2.157656 13 H 5.907180 3.409754 2.157899 5.340946 1.088593 14 H 4.733958 2.156408 3.408271 5.920629 2.159685 15 S 2.422550 3.927303 4.414044 3.003488 5.225701 16 O 3.665574 4.189822 3.523097 2.083653 4.652950 17 O 3.045717 5.055756 5.567989 3.351601 6.457058 18 H 5.009790 4.610620 2.690348 1.803727 4.077277 19 H 1.753028 3.157526 4.203802 2.696064 4.792214 11 12 13 14 15 11 C 0.000000 12 H 3.408577 0.000000 13 H 2.160242 2.483724 0.000000 14 H 1.089357 4.306577 2.486686 0.000000 15 S 5.025654 5.030874 6.262664 5.966268 0.000000 16 O 4.918956 3.828734 5.575594 5.969121 1.685393 17 O 6.240940 6.114407 7.509005 7.178521 1.462445 18 H 4.858876 2.457962 4.767576 5.929168 3.580429 19 H 4.370807 4.994733 5.859554 5.242481 2.447613 16 17 18 19 16 O 0.000000 17 O 2.579735 0.000000 18 H 1.995011 4.328084 0.000000 19 H 3.167178 2.657346 4.127429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999541 0.6943267 0.5709821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592151642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.785133785185E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007735 -0.000158507 -0.000316517 2 6 -0.000007365 -0.000034563 -0.000200943 3 6 -0.000005738 -0.000028061 -0.000074419 4 6 0.000044909 -0.000051582 -0.000209464 5 1 -0.000011594 0.000007289 -0.000022701 6 1 -0.000007424 0.000023763 -0.000048355 7 6 -0.000089498 0.000021405 -0.000135091 8 6 0.000001121 0.000002836 0.000191612 9 1 0.000010520 -0.000000514 -0.000023841 10 6 -0.000070895 0.000055936 0.000298532 11 6 -0.000074369 0.000058063 0.000128010 12 1 0.000004701 -0.000004398 0.000026875 13 1 0.000008311 0.000001340 0.000046694 14 1 -0.000006674 0.000008278 0.000017152 15 16 0.000547572 0.000000438 0.000200002 16 8 -0.000053472 -0.000173636 -0.000381303 17 8 -0.000288674 0.000318656 0.000579379 18 1 0.000003504 -0.000005651 -0.000019836 19 1 -0.000012668 -0.000041091 -0.000055787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579379 RMS 0.000160036 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034688715 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.64384 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734172 -1.167696 0.555252 2 6 0 -0.634176 -0.669264 0.280287 3 6 0 -0.870718 0.719981 0.246449 4 6 0 0.296233 1.649674 0.425381 5 1 0 -1.525205 -2.631997 0.083728 6 1 0 0.848556 -2.248498 0.354644 7 6 0 -1.698078 -1.557829 0.059112 8 6 0 -2.159126 1.205031 -0.005761 9 1 0 0.694472 1.636596 1.457815 10 6 0 -3.213593 0.313818 -0.219199 11 6 0 -2.981177 -1.065703 -0.188216 12 1 0 -2.340521 2.278701 -0.040326 13 1 0 -4.215264 0.692978 -0.413889 14 1 0 -3.804095 -1.758926 -0.358305 15 16 0 1.983806 -0.271025 -0.461026 16 8 0 1.330254 1.281343 -0.494731 17 8 0 3.186495 -0.285973 0.371312 18 1 0 0.074159 2.696989 0.137147 19 1 0 0.986676 -1.054580 1.631241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482030 0.000000 3 C 2.496869 1.409645 0.000000 4 C 2.854160 2.502836 1.502704 0.000000 5 H 2.733367 2.164460 3.419150 4.665519 0.000000 6 H 1.105197 2.167487 3.432124 3.937742 2.419754 7 C 2.512807 1.403693 2.430646 3.794668 1.088268 8 C 3.783615 2.433163 1.399599 2.532267 3.890070 9 H 2.946226 2.910132 2.181149 1.106655 5.003595 10 C 4.287133 2.805233 2.422986 3.810364 3.408848 11 C 3.790378 2.425917 2.798507 4.300138 2.155710 12 H 4.656834 3.421243 2.161520 2.750460 4.979466 13 H 5.375710 3.893813 3.409218 4.687563 4.305752 14 H 4.666905 3.412265 3.887854 5.389379 2.480118 15 S 1.843482 2.749904 3.103373 2.706050 4.264283 16 O 2.730489 2.874806 2.389300 1.432297 4.878780 17 O 2.612500 3.840927 4.181926 3.478975 5.271304 18 H 3.942870 3.442948 2.193924 1.108723 5.564073 19 H 1.110994 2.144926 2.918326 3.040362 3.345532 6 7 8 9 10 6 H 0.000000 7 C 2.655129 0.000000 8 C 4.593790 2.801815 0.000000 9 H 4.041619 4.229068 3.235943 0.000000 10 C 4.836922 2.424315 1.397039 4.453661 0.000000 11 C 4.044819 1.396318 2.421836 4.849973 1.399305 12 H 5.551734 3.891218 1.089434 3.444984 2.157548 13 H 5.906370 3.409705 2.157886 5.338465 1.088583 14 H 4.732350 2.156382 3.408115 5.921568 2.159701 15 S 2.421675 3.934804 4.421527 2.997224 5.235789 16 O 3.662411 4.187892 3.524300 2.083953 4.653877 17 O 3.052497 5.057088 5.562458 3.329705 6.455198 18 H 5.010473 4.609815 2.689596 1.803715 4.076249 19 H 1.753345 3.151627 4.204960 2.712543 4.789457 11 12 13 14 15 11 C 0.000000 12 H 3.408423 0.000000 13 H 2.160291 2.483692 0.000000 14 H 1.089350 4.306459 2.486762 0.000000 15 S 5.035574 5.037648 6.273755 5.976973 0.000000 16 O 4.918437 3.830900 5.577229 5.968533 1.684670 17 O 6.241893 6.106955 7.507391 7.181245 1.462692 18 H 4.857859 2.457060 4.766430 5.928027 3.579619 19 H 4.365135 4.997513 5.856338 5.235062 2.446592 16 17 18 19 16 O 0.000000 17 O 2.579174 0.000000 18 H 1.995269 4.317352 0.000000 19 H 3.177160 2.649034 4.139962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038416 0.6935814 0.5704717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581989458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785928703208E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010076 -0.000145488 -0.000288062 2 6 -0.000005801 -0.000031113 -0.000181439 3 6 -0.000006157 -0.000024922 -0.000069616 4 6 0.000039889 -0.000045790 -0.000191593 5 1 -0.000010911 0.000007250 -0.000020269 6 1 -0.000006837 0.000026518 -0.000043678 7 6 -0.000082520 0.000020831 -0.000120358 8 6 0.000006038 -0.000000088 0.000171820 9 1 0.000009079 0.000000008 -0.000021771 10 6 -0.000059561 0.000048617 0.000270113 11 6 -0.000062676 0.000051712 0.000118076 12 1 0.000005021 -0.000004685 0.000024100 13 1 0.000009671 0.000000329 0.000042423 14 1 -0.000005272 0.000007492 0.000015876 15 16 0.000495533 0.000002743 0.000197246 16 8 -0.000040845 -0.000156811 -0.000338466 17 8 -0.000285498 0.000286546 0.000509756 18 1 0.000003106 -0.000005291 -0.000018483 19 1 -0.000012335 -0.000037859 -0.000055675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509756 RMS 0.000144808 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039164600 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.91309 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733553 -1.173532 0.542538 2 6 0 -0.634312 -0.670751 0.272467 3 6 0 -0.869869 0.718683 0.243651 4 6 0 0.298039 1.648083 0.417342 5 1 0 -1.528492 -2.631927 0.074059 6 1 0 0.845788 -2.252465 0.330561 7 6 0 -1.700528 -1.557518 0.054249 8 6 0 -2.159592 1.205584 0.001330 9 1 0 0.699514 1.636928 1.448550 10 6 0 -3.216323 0.316157 -0.207772 11 6 0 -2.984739 -1.063656 -0.183324 12 1 0 -2.340182 2.279531 -0.028671 13 1 0 -4.218999 0.696806 -0.394149 14 1 0 -3.809240 -1.755658 -0.350650 15 16 0 1.990288 -0.270958 -0.459428 16 8 0 1.328684 1.276929 -0.505561 17 8 0 3.181280 -0.276991 0.390096 18 1 0 0.075519 2.694901 0.127688 19 1 0 0.983935 -1.072407 1.620430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482154 0.000000 3 C 2.498154 1.409555 0.000000 4 C 2.857771 2.503449 1.502651 0.000000 5 H 2.731892 2.164517 3.418938 4.666106 0.000000 6 H 1.105273 2.167001 3.432019 3.939776 2.418055 7 C 2.512095 1.403848 2.430424 3.794994 1.088276 8 C 3.784625 2.433234 1.399707 2.531565 3.889739 9 H 2.953084 2.913357 2.181265 1.106661 5.007631 10 C 4.287617 2.805601 2.423151 3.809926 3.408725 11 C 3.790071 2.426237 2.798521 4.300112 2.155545 12 H 4.658087 3.421234 2.161533 2.749157 4.979138 13 H 5.376180 3.894171 3.409390 4.686905 4.305637 14 H 4.666221 3.412545 3.887861 5.389342 2.479927 15 S 1.843356 2.753912 3.107122 2.704653 4.270901 16 O 2.730834 2.872654 2.388847 1.432387 4.876328 17 O 2.611206 3.837660 4.174281 3.466948 5.275184 18 H 3.945870 3.442737 2.193774 1.108713 5.563347 19 H 1.111201 2.144074 2.922347 3.052694 3.337013 6 7 8 9 10 6 H 0.000000 7 C 2.653870 0.000000 8 C 4.593344 2.801477 0.000000 9 H 4.049528 4.231875 3.233418 0.000000 10 C 4.836153 2.424242 1.396955 4.452148 0.000000 11 C 4.043549 1.396259 2.421656 4.850762 1.399326 12 H 5.551436 3.890884 1.089438 3.440185 2.157438 13 H 5.905546 3.409653 2.157873 5.335835 1.088572 14 H 4.730767 2.156356 3.407959 5.922468 2.159718 15 S 2.420813 3.942236 4.428767 2.991072 5.245649 16 O 3.659087 4.186120 3.525635 2.084228 4.654981 17 O 3.059504 5.058122 5.556446 3.307957 6.452798 18 H 5.011079 4.608992 2.688820 1.803705 4.075191 19 H 1.753677 3.145567 4.206244 2.729640 4.786711 11 12 13 14 15 11 C 0.000000 12 H 3.408265 0.000000 13 H 2.160341 2.483656 0.000000 14 H 1.089342 4.306338 2.486840 0.000000 15 S 5.045344 5.044157 6.284590 5.987545 0.000000 16 O 4.918109 3.833172 5.579045 5.968153 1.683984 17 O 6.242391 6.098993 7.505162 7.183491 1.462939 18 H 4.856816 2.456133 4.765248 5.926857 3.578738 19 H 4.359355 5.000477 5.853133 5.227477 2.445583 16 17 18 19 16 O 0.000000 17 O 2.578563 0.000000 18 H 1.995513 4.306595 0.000000 19 H 3.187173 2.640973 4.152844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074285 0.6928838 0.5700006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582556581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786642323754E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012329 -0.000132455 -0.000259513 2 6 -0.000004405 -0.000027817 -0.000162121 3 6 -0.000006985 -0.000021761 -0.000064702 4 6 0.000034801 -0.000040216 -0.000173351 5 1 -0.000010221 0.000007169 -0.000017856 6 1 -0.000006267 0.000029409 -0.000038872 7 6 -0.000075747 0.000020248 -0.000105781 8 6 0.000010172 -0.000002816 0.000152106 9 1 0.000007685 0.000000438 -0.000019682 10 6 -0.000049091 0.000041666 0.000241813 11 6 -0.000051572 0.000045396 0.000108231 12 1 0.000005250 -0.000004913 0.000021334 13 1 0.000010918 -0.000000620 0.000038166 14 1 -0.000003899 0.000006725 0.000014627 15 16 0.000445196 0.000004830 0.000193601 16 8 -0.000029273 -0.000139916 -0.000296800 17 8 -0.000279586 0.000254121 0.000441519 18 1 0.000002718 -0.000004945 -0.000017021 19 1 -0.000012023 -0.000034541 -0.000055699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445196 RMS 0.000129893 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 = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044737263 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.18234 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732949 -1.179411 0.529630 2 6 0 -0.634422 -0.672232 0.264615 3 6 0 -0.868950 0.717376 0.240748 4 6 0 0.299832 1.646559 0.409203 5 1 0 -1.531800 -2.631844 0.064565 6 1 0 0.843025 -2.256285 0.305979 7 6 0 -1.702957 -1.557209 0.049485 8 6 0 -2.159931 1.206088 0.008339 9 1 0 0.704364 1.637502 1.439250 10 6 0 -3.218909 0.318435 -0.196322 11 6 0 -2.988221 -1.061649 -0.178307 12 1 0 -2.339680 2.280297 -0.017162 13 1 0 -4.222529 0.700544 -0.374380 14 1 0 -3.814302 -1.752439 -0.342774 15 16 0 1.996685 -0.270841 -0.457752 16 8 0 1.327316 1.272579 -0.516206 17 8 0 3.175670 -0.268064 0.408791 18 1 0 0.076823 2.692823 0.117955 19 1 0 0.981185 -1.090593 1.609313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482284 0.000000 3 C 2.499467 1.409462 0.000000 4 C 2.861503 2.504102 1.502601 0.000000 5 H 2.730372 2.164575 3.418725 4.666731 0.000000 6 H 1.105348 2.166514 3.431876 3.941814 2.416427 7 C 2.511356 1.404006 2.430203 3.795351 1.088284 8 C 3.785645 2.433299 1.399816 2.530838 3.889400 9 H 2.960275 2.916674 2.181366 1.106673 5.011737 10 C 4.288092 2.805968 2.423322 3.809476 3.408598 11 C 3.789742 2.426560 2.798543 4.300098 2.155379 12 H 4.659357 3.421218 2.161547 2.747805 4.978803 13 H 5.376637 3.894527 3.409568 4.686224 4.305520 14 H 4.665505 3.412829 3.887876 5.389318 2.479736 15 S 1.843218 2.757835 3.110682 2.703210 4.277541 16 O 2.731172 2.870608 2.388476 1.432469 4.874049 17 O 2.609989 3.834180 4.166327 3.454884 5.278846 18 H 3.948946 3.442525 2.193617 1.108705 5.562607 19 H 1.111407 2.143228 2.926555 3.065372 3.328182 6 7 8 9 10 6 H 0.000000 7 C 2.652644 0.000000 8 C 4.592860 2.801130 0.000000 9 H 4.057722 4.234716 3.230760 0.000000 10 C 4.835369 2.424164 1.396871 4.450517 0.000000 11 C 4.042293 1.396199 2.421473 4.851504 1.399347 12 H 5.551091 3.890541 1.089442 3.435189 2.157324 13 H 5.904707 3.409597 2.157860 5.333050 1.088561 14 H 4.729210 2.156329 3.407801 5.923314 2.159736 15 S 2.419960 3.949606 4.435766 2.985044 5.255285 16 O 3.655599 4.184527 3.527104 2.084478 4.656273 17 O 3.066729 5.058853 5.549966 3.286394 6.449867 18 H 5.011595 4.608154 2.688023 1.803699 4.074106 19 H 1.754025 3.139333 4.207669 2.747373 4.783981 11 12 13 14 15 11 C 0.000000 12 H 3.408104 0.000000 13 H 2.160390 2.483615 0.000000 14 H 1.089335 4.306216 2.486921 0.000000 15 S 5.054973 5.050395 6.295170 5.997993 0.000000 16 O 4.917993 3.835545 5.581050 5.968002 1.683335 17 O 6.242436 6.090539 7.502327 7.185257 1.463184 18 H 4.855752 2.455183 4.764032 5.925663 3.577794 19 H 4.353459 5.003646 5.849945 5.219710 2.444585 16 17 18 19 16 O 0.000000 17 O 2.577908 0.000000 18 H 1.995742 4.295845 0.000000 19 H 3.197221 2.633168 4.166085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107083 0.6922325 0.5695669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592371463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787275775111E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014488 -0.000119451 -0.000230781 2 6 -0.000003140 -0.000024653 -0.000142967 3 6 -0.000008157 -0.000018602 -0.000059534 4 6 0.000029739 -0.000034910 -0.000154826 5 1 -0.000009523 0.000007049 -0.000015499 6 1 -0.000005713 0.000032419 -0.000033916 7 6 -0.000069154 0.000019663 -0.000091551 8 6 0.000013535 -0.000005311 0.000132715 9 1 0.000006359 0.000000775 -0.000017600 10 6 -0.000039448 0.000035137 0.000213736 11 6 -0.000041001 0.000039173 0.000098288 12 1 0.000005392 -0.000005085 0.000018611 13 1 0.000012047 -0.000001504 0.000033939 14 1 -0.000002554 0.000005983 0.000013369 15 16 0.000396530 0.000006484 0.000189095 16 8 -0.000018940 -0.000123222 -0.000256632 17 8 -0.000271079 0.000221799 0.000374858 18 1 0.000002349 -0.000004619 -0.000015461 19 1 -0.000011731 -0.000031125 -0.000055842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396530 RMS 0.000115361 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051790253 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.45159 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732361 -1.185328 0.516514 2 6 0 -0.634505 -0.673706 0.256729 3 6 0 -0.867966 0.716061 0.237734 4 6 0 0.301604 1.645105 0.400971 5 1 0 -1.535127 -2.631749 0.055273 6 1 0 0.840266 -2.259939 0.280870 7 6 0 -1.705367 -1.556904 0.044838 8 6 0 -2.160146 1.206543 0.015251 9 1 0 0.709008 1.638320 1.429923 10 6 0 -3.221352 0.320647 -0.184854 11 6 0 -2.991623 -1.059685 -0.173149 12 1 0 -2.339020 2.280998 -0.005824 13 1 0 -4.225855 0.704187 -0.354592 14 1 0 -3.819279 -1.749277 -0.334649 15 16 0 2.002999 -0.270668 -0.455999 16 8 0 1.326156 1.268306 -0.526657 17 8 0 3.169666 -0.259216 0.427392 18 1 0 0.078065 2.690758 0.107952 19 1 0 0.978430 -1.109153 1.597868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482420 0.000000 3 C 2.500809 1.409368 0.000000 4 C 2.865354 2.504794 1.502552 0.000000 5 H 2.728805 2.164633 3.418512 4.667394 0.000000 6 H 1.105423 2.166026 3.431690 3.943849 2.414877 7 C 2.510591 1.404166 2.429984 3.795738 1.088293 8 C 3.786675 2.433357 1.399928 2.530085 3.889053 9 H 2.967802 2.920082 2.181450 1.106692 5.015904 10 C 4.288557 2.806334 2.423501 3.809015 3.408468 11 C 3.789390 2.426887 2.798574 4.300099 2.155212 12 H 4.660647 3.421196 2.161561 2.746404 4.978460 13 H 5.377081 3.894881 3.409752 4.685519 4.305401 14 H 4.664756 3.413117 3.887900 5.389308 2.479546 15 S 1.843069 2.761675 3.114056 2.701727 4.284208 16 O 2.731504 2.868675 2.388188 1.432543 4.871961 17 O 2.608846 3.830489 4.158077 3.442806 5.282278 18 H 3.952096 3.442311 2.193455 1.108701 5.561855 19 H 1.111611 2.142388 2.930964 3.078407 3.319016 6 7 8 9 10 6 H 0.000000 7 C 2.651456 0.000000 8 C 4.592333 2.800774 0.000000 9 H 4.066199 4.237585 3.227968 0.000000 10 C 4.834569 2.424080 1.396786 4.448764 0.000000 11 C 4.041054 1.396137 2.421289 4.852190 1.399367 12 H 5.550690 3.890190 1.089447 3.429997 2.157207 13 H 5.903850 3.409537 2.157846 5.330101 1.088550 14 H 4.727685 2.156303 3.407642 5.924096 2.159754 15 S 2.419116 3.956921 4.442523 2.979153 5.264696 16 O 3.651944 4.183127 3.528708 2.084703 4.657759 17 O 3.074160 5.059277 5.543032 3.265049 6.446409 18 H 5.012010 4.607303 2.687206 1.803696 4.072998 19 H 1.754389 3.132914 4.209249 2.765755 4.781275 11 12 13 14 15 11 C 0.000000 12 H 3.407940 0.000000 13 H 2.160440 2.483570 0.000000 14 H 1.089327 4.306090 2.487004 0.000000 15 S 5.064465 5.056361 6.305494 6.008323 0.000000 16 O 4.918102 3.838011 5.583249 5.968097 1.682721 17 O 6.242025 6.081610 7.498892 7.186539 1.463428 18 H 4.854670 2.454210 4.762787 5.924449 3.576794 19 H 4.347444 5.007037 5.846784 5.211755 2.443597 16 17 18 19 16 O 0.000000 17 O 2.577219 0.000000 18 H 1.995954 4.285135 0.000000 19 H 3.207308 2.625628 4.179692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136744 0.6916270 0.5691693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610292968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787830427868E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016548 -0.000106534 -0.000201825 2 6 -0.000001990 -0.000021643 -0.000123991 3 6 -0.000009631 -0.000015444 -0.000054036 4 6 0.000024784 -0.000029905 -0.000136130 5 1 -0.000008813 0.000006896 -0.000013223 6 1 -0.000005179 0.000035529 -0.000028796 7 6 -0.000062699 0.000019093 -0.000077831 8 6 0.000016174 -0.000007548 0.000113864 9 1 0.000005115 0.000001020 -0.000015550 10 6 -0.000030615 0.000029041 0.000185992 11 6 -0.000030954 0.000033116 0.000088103 12 1 0.000005450 -0.000005203 0.000015966 13 1 0.000013057 -0.000002319 0.000029757 14 1 -0.000001239 0.000005274 0.000012077 15 16 0.000349564 0.000007544 0.000183771 16 8 -0.000009970 -0.000106961 -0.000218200 17 8 -0.000260152 0.000189963 0.000309954 18 1 0.000002008 -0.000004317 -0.000013813 19 1 -0.000011457 -0.000027602 -0.000056087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349564 RMS 0.000101292 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060899199 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.72085 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731789 -1.191278 0.503178 2 6 0 -0.634563 -0.675170 0.248811 3 6 0 -0.866919 0.714741 0.234604 4 6 0 0.303351 1.643726 0.392649 5 1 0 -1.538470 -2.631644 0.046205 6 1 0 0.837512 -2.263407 0.255213 7 6 0 -1.707755 -1.556605 0.040319 8 6 0 -2.160239 1.206947 0.022055 9 1 0 0.713438 1.639384 1.420576 10 6 0 -3.223652 0.322790 -0.173374 11 6 0 -2.994943 -1.057770 -0.167842 12 1 0 -2.338205 2.281636 0.005321 13 1 0 -4.228977 0.707733 -0.334800 14 1 0 -3.824170 -1.746178 -0.326256 15 16 0 2.009230 -0.270437 -0.454167 16 8 0 1.325208 1.264121 -0.536906 17 8 0 3.163272 -0.250470 0.445897 18 1 0 0.079238 2.688708 0.097688 19 1 0 0.975672 -1.128093 1.586071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482561 0.000000 3 C 2.502181 1.409271 0.000000 4 C 2.869325 2.505525 1.502506 0.000000 5 H 2.727188 2.164691 3.418298 4.668096 0.000000 6 H 1.105498 2.165535 3.431454 3.945872 2.413415 7 C 2.509797 1.404328 2.429766 3.796156 1.088302 8 C 3.787716 2.433408 1.400043 2.529307 3.888696 9 H 2.975668 2.923576 2.181518 1.106718 5.020125 10 C 4.289014 2.806697 2.423687 3.808544 3.408333 11 C 3.789014 2.427216 2.798615 4.300114 2.155043 12 H 4.661958 3.421167 2.161576 2.744954 4.978108 13 H 5.377514 3.895233 3.409942 4.684791 4.305280 14 H 4.663973 3.413408 3.887932 5.389314 2.479356 15 S 1.842909 2.765434 3.117245 2.700211 4.290903 16 O 2.731832 2.866862 2.387984 1.432607 4.870077 17 O 2.607778 3.826586 4.149544 3.430737 5.285463 18 H 3.955318 3.442096 2.193287 1.108700 5.561095 19 H 1.111813 2.141555 2.935582 3.091805 3.309495 6 7 8 9 10 6 H 0.000000 7 C 2.650308 0.000000 8 C 4.591757 2.800410 0.000000 9 H 4.074953 4.240475 3.225040 0.000000 10 C 4.833752 2.423991 1.396700 4.446883 0.000000 11 C 4.039833 1.396074 2.421102 4.852814 1.399387 12 H 5.550229 3.889831 1.089453 3.424611 2.157087 13 H 5.902974 3.409472 2.157832 5.326987 1.088539 14 H 4.726195 2.156277 3.407482 5.924807 2.159774 15 S 2.418279 3.964180 4.449037 2.973408 5.273881 16 O 3.648117 4.181931 3.530446 2.084903 4.659440 17 O 3.081791 5.059386 5.535655 3.243953 6.442431 18 H 5.012309 4.606443 2.686372 1.803697 4.071870 19 H 1.754768 3.126300 4.210997 2.784795 4.778601 11 12 13 14 15 11 C 0.000000 12 H 3.407774 0.000000 13 H 2.160489 2.483521 0.000000 14 H 1.089320 4.305963 2.487090 0.000000 15 S 5.073818 5.062054 6.315560 6.018533 0.000000 16 O 4.918444 3.840564 5.585641 5.968447 1.682142 17 O 6.241155 6.072224 7.494864 7.187330 1.463668 18 H 4.853575 2.453216 4.761515 5.923220 3.575745 19 H 4.341306 5.010669 5.843661 5.203605 2.442619 16 17 18 19 16 O 0.000000 17 O 2.576503 0.000000 18 H 1.996146 4.274492 0.000000 19 H 3.217436 2.618361 4.193668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163208 0.6910668 0.5688069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635485929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_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) = -0.788307891196E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018506 -0.000093769 -0.000172650 2 6 -0.000000942 -0.000018804 -0.000105230 3 6 -0.000011357 -0.000012301 -0.000048178 4 6 0.000020003 -0.000025243 -0.000117369 5 1 -0.000008095 0.000006718 -0.000011051 6 1 -0.000004665 0.000038718 -0.000023505 7 6 -0.000056371 0.000018544 -0.000064764 8 6 0.000018135 -0.000009513 0.000095730 9 1 0.000003962 0.000001170 -0.000013549 10 6 -0.000022584 0.000023397 0.000158698 11 6 -0.000021441 0.000027292 0.000077601 12 1 0.000005430 -0.000005274 0.000013423 13 1 0.000013943 -0.000003061 0.000025642 14 1 0.000000038 0.000004602 0.000010736 15 16 0.000304346 0.000007904 0.000177674 16 8 -0.000002432 -0.000091324 -0.000181688 17 8 -0.000246975 0.000158954 0.000246990 18 1 0.000001700 -0.000004042 -0.000012091 19 1 -0.000011202 -0.000023970 -0.000056418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304346 RMS 0.000087782 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.072953254 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.99010 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731234 -1.197255 0.489615 2 6 0 -0.634594 -0.676622 0.240864 3 6 0 -0.865812 0.713417 0.231359 4 6 0 0.305071 1.642425 0.384241 5 1 0 -1.541824 -2.631532 0.037384 6 1 0 0.834763 -2.266671 0.228992 7 6 0 -1.710119 -1.556312 0.035940 8 6 0 -2.160214 1.207302 0.028742 9 1 0 0.717647 1.640694 1.411215 10 6 0 -3.225808 0.324864 -0.161891 11 6 0 -2.998180 -1.055906 -0.162378 12 1 0 -2.337240 2.282210 0.016257 13 1 0 -4.231894 0.711176 -0.315020 14 1 0 -3.828970 -1.743148 -0.317582 15 16 0 2.015377 -0.270146 -0.452256 16 8 0 1.324470 1.260033 -0.546951 17 8 0 3.156491 -0.241844 0.464301 18 1 0 0.080336 2.686677 0.087169 19 1 0 0.972914 -1.147421 1.573903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482708 0.000000 3 C 2.503582 1.409171 0.000000 4 C 2.873413 2.506294 1.502463 0.000000 5 H 2.725519 2.164749 3.418084 4.668837 0.000000 6 H 1.105573 2.165042 3.431164 3.947874 2.412053 7 C 2.508973 1.404493 2.429550 3.796607 1.088312 8 C 3.788769 2.433450 1.400161 2.528505 3.888332 9 H 2.983871 2.927154 2.181569 1.106750 5.024393 10 C 4.289463 2.807059 2.423881 3.808062 3.408195 11 C 3.788615 2.427550 2.798665 4.300145 2.154873 12 H 4.663291 3.421131 2.161592 2.743455 4.977749 13 H 5.377936 3.895582 3.410138 4.684041 4.305156 14 H 4.663156 3.413704 3.887975 5.389337 2.479166 15 S 1.842736 2.769113 3.120253 2.698667 4.297624 16 O 2.732154 2.865174 2.387864 1.432661 4.868405 17 O 2.606784 3.822471 4.140738 3.418696 5.288386 18 H 3.958606 3.441879 2.193113 1.108702 5.560326 19 H 1.112013 2.140731 2.940418 3.105568 3.299603 6 7 8 9 10 6 H 0.000000 7 C 2.649208 0.000000 8 C 4.591129 2.800036 0.000000 9 H 4.083977 4.243380 3.221977 0.000000 10 C 4.832917 2.423897 1.396613 4.444874 0.000000 11 C 4.038635 1.396008 2.420914 4.853371 1.399407 12 H 5.549700 3.889463 1.089459 3.419033 2.156963 13 H 5.902079 3.409403 2.157817 5.323706 1.088529 14 H 4.724746 2.156250 3.407321 5.925440 2.159796 15 S 2.417450 3.971383 4.455308 2.967817 5.282838 16 O 3.644111 4.180944 3.532312 2.085079 4.661314 17 O 3.089614 5.059171 5.527846 3.223129 6.437936 18 H 5.012478 4.605574 2.685523 1.803703 4.070723 19 H 1.755161 3.119485 4.212924 2.804499 4.775969 11 12 13 14 15 11 C 0.000000 12 H 3.407604 0.000000 13 H 2.160539 2.483466 0.000000 14 H 1.089312 4.305834 2.487179 0.000000 15 S 5.083031 5.067475 6.325364 6.028620 0.000000 16 O 4.919022 3.843198 5.588222 5.969058 1.681597 17 O 6.239824 6.062399 7.490249 7.187623 1.463905 18 H 4.852470 2.452203 4.760220 5.921980 3.574656 19 H 4.335047 5.014554 5.840586 5.195257 2.441651 16 17 18 19 16 O 0.000000 17 O 2.575766 0.000000 18 H 1.996319 4.263942 0.000000 19 H 3.227608 2.611378 4.208014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186418 0.6905517 0.5684790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667380906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene_SO2_TS_IRC.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788710006512E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020371 -0.000081219 -0.000143315 2 6 0.000000015 -0.000016142 -0.000086737 3 6 -0.000013280 -0.000009200 -0.000041946 4 6 0.000015454 -0.000020956 -0.000098667 5 1 -0.000007370 0.000006519 -0.000009006 6 1 -0.000004169 0.000041963 -0.000018040 7 6 -0.000050191 0.000018021 -0.000052467 8 6 0.000019454 -0.000011201 0.000078440 9 1 0.000002904 0.000001227 -0.000011615 10 6 -0.000015347 0.000018217 0.000131967 11 6 -0.000012469 0.000021745 0.000066752 12 1 0.000005341 -0.000005301 0.000010993 13 1 0.000014706 -0.000003731 0.000021634 14 1 0.000001273 0.000003973 0.000009329 15 16 0.000260878 0.000007548 0.000170845 16 8 0.000003679 -0.000076503 -0.000147212 17 8 -0.000231711 0.000129061 0.000186172 18 1 0.000001430 -0.000003796 -0.000010309 19 1 -0.000010969 -0.000020226 -0.000056819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260878 RMS 0.000074953 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089411580 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 14.25935 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001356 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 -0.07514 -14.25935 2 -0.07510 -13.99010 3 -0.07506 -13.72085 4 -0.07500 -13.45159 5 -0.07494 -13.18234 6 -0.07487 -12.91309 7 -0.07479 -12.64384 8 -0.07470 -12.37459 9 -0.07460 -12.10534 10 -0.07450 -11.83609 11 -0.07438 -11.56684 12 -0.07426 -11.29759 13 -0.07413 -11.02835 14 -0.07400 -10.75910 15 -0.07385 -10.48986 16 -0.07370 -10.22062 17 -0.07353 -9.95139 18 -0.07336 -9.68217 19 -0.07318 -9.41295 20 -0.07298 -9.14375 21 -0.07278 -8.87455 22 -0.07257 -8.60536 23 -0.07234 -8.33618 24 -0.07209 -8.06702 25 -0.07183 -7.79787 26 -0.07155 -7.52875 27 -0.07125 -7.25969 28 -0.07092 -6.99070 29 -0.07056 -6.72181 30 -0.07014 -6.45300 31 -0.06967 -6.18420 32 -0.06911 -5.91537 33 -0.06845 -5.64648 34 -0.06767 -5.37758 35 -0.06674 -5.10879 36 -0.06563 -4.84025 37 -0.06426 -4.57202 38 -0.06253 -4.30382 39 -0.06030 -4.03567 40 -0.05741 -3.76763 41 -0.05367 -3.49918 42 -0.04898 -3.23029 43 -0.04346 -2.96118 44 -0.03734 -2.69199 45 -0.03090 -2.42277 46 -0.02446 -2.15355 47 -0.01834 -1.88432 48 -0.01286 -1.61509 49 -0.00829 -1.34586 50 -0.00479 -1.07665 51 -0.00238 -0.80745 52 -0.00092 -0.53828 53 -0.00020 -0.26917 54 0.00000 0.00000 55 -0.00015 0.26917 56 -0.00050 0.53833 57 -0.00098 0.80752 58 -0.00151 1.07672 59 -0.00207 1.34593 60 -0.00262 1.61515 61 -0.00315 1.88436 62 -0.00365 2.15358 63 -0.00411 2.42280 64 -0.00455 2.69203 65 -0.00494 2.96126 66 -0.00531 3.23049 67 -0.00564 3.49972 68 -0.00595 3.76896 69 -0.00623 4.03820 70 -0.00649 4.30744 71 -0.00673 4.57669 72 -0.00695 4.84593 73 -0.00716 5.11518 74 -0.00734 5.38443 75 -0.00752 5.65367 76 -0.00768 5.92292 77 -0.00784 6.19218 78 -0.00798 6.46143 79 -0.00811 6.73068 80 -0.00823 6.99993 81 -0.00835 7.26918 82 -0.00846 7.53843 83 -0.00856 7.80767 84 -0.00865 8.07691 85 -0.00874 8.34615 86 -0.00882 8.61539 87 -0.00890 8.88462 88 -0.00897 9.15385 89 -0.00904 9.42307 90 -0.00910 9.69230 91 -0.00917 9.96153 92 -0.00922 10.23076 93 -0.00928 10.49999 94 -0.00933 10.76922 95 -0.00938 11.03845 96 -0.00943 11.30768 97 -0.00948 11.57691 98 -0.00952 11.84614 99 -0.00956 12.11536 -------------------------------------------------------------------------- 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 0.731234 -1.197255 0.489615 2 6 0 -0.634594 -0.676622 0.240864 3 6 0 -0.865812 0.713417 0.231359 4 6 0 0.305071 1.642425 0.384241 5 1 0 -1.541824 -2.631532 0.037384 6 1 0 0.834763 -2.266671 0.228992 7 6 0 -1.710119 -1.556312 0.035940 8 6 0 -2.160214 1.207302 0.028742 9 1 0 0.717647 1.640694 1.411215 10 6 0 -3.225808 0.324864 -0.161891 11 6 0 -2.998180 -1.055906 -0.162378 12 1 0 -2.337240 2.282210 0.016257 13 1 0 -4.231894 0.711176 -0.315020 14 1 0 -3.828970 -1.743148 -0.317582 15 16 0 2.015377 -0.270146 -0.452256 16 8 0 1.324470 1.260033 -0.546951 17 8 0 3.156491 -0.241844 0.464301 18 1 0 0.080336 2.686677 0.087169 19 1 0 0.972914 -1.147421 1.573903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482708 0.000000 3 C 2.503582 1.409171 0.000000 4 C 2.873413 2.506294 1.502463 0.000000 5 H 2.725519 2.164749 3.418084 4.668837 0.000000 6 H 1.105573 2.165042 3.431164 3.947874 2.412053 7 C 2.508973 1.404493 2.429550 3.796607 1.088312 8 C 3.788769 2.433450 1.400161 2.528505 3.888332 9 H 2.983871 2.927154 2.181569 1.106750 5.024393 10 C 4.289463 2.807059 2.423881 3.808062 3.408195 11 C 3.788615 2.427550 2.798665 4.300145 2.154873 12 H 4.663291 3.421131 2.161592 2.743455 4.977749 13 H 5.377936 3.895582 3.410138 4.684041 4.305156 14 H 4.663156 3.413704 3.887975 5.389337 2.479166 15 S 1.842736 2.769113 3.120253 2.698667 4.297624 16 O 2.732154 2.865174 2.387864 1.432661 4.868405 17 O 2.606784 3.822471 4.140738 3.418696 5.288386 18 H 3.958606 3.441879 2.193113 1.108702 5.560326 19 H 1.112013 2.140731 2.940418 3.105568 3.299603 6 7 8 9 10 6 H 0.000000 7 C 2.649208 0.000000 8 C 4.591129 2.800036 0.000000 9 H 4.083977 4.243380 3.221977 0.000000 10 C 4.832917 2.423897 1.396613 4.444874 0.000000 11 C 4.038635 1.396008 2.420914 4.853371 1.399407 12 H 5.549700 3.889463 1.089459 3.419033 2.156963 13 H 5.902079 3.409403 2.157817 5.323706 1.088529 14 H 4.724746 2.156250 3.407321 5.925440 2.159796 15 S 2.417450 3.971383 4.455308 2.967817 5.282838 16 O 3.644111 4.180944 3.532312 2.085079 4.661314 17 O 3.089614 5.059171 5.527846 3.223129 6.437936 18 H 5.012478 4.605574 2.685523 1.803703 4.070723 19 H 1.755161 3.119485 4.212924 2.804499 4.775969 11 12 13 14 15 11 C 0.000000 12 H 3.407604 0.000000 13 H 2.160539 2.483466 0.000000 14 H 1.089312 4.305834 2.487179 0.000000 15 S 5.083031 5.067475 6.325364 6.028620 0.000000 16 O 4.919022 3.843198 5.588222 5.969058 1.681597 17 O 6.239824 6.062399 7.490249 7.187623 1.463905 18 H 4.852470 2.452203 4.760220 5.921980 3.574656 19 H 4.335047 5.014554 5.840586 5.195257 2.441651 16 17 18 19 16 O 0.000000 17 O 2.575766 0.000000 18 H 1.996319 4.263942 0.000000 19 H 3.227608 2.611378 4.208014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186418 0.6905517 0.5684790 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54453 -0.53554 -0.52746 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11278 0.12338 0.13329 0.15698 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23415 0.26621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.611402 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.907019 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.102348 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.018021 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846067 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810687 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.206675 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.123433 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863605 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.167083 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.110838 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850884 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 0.848978 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853986 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779397 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.562155 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699607 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845719 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.792095 Mulliken charges: 1 1 C -0.611402 2 C 0.092981 3 C -0.102348 4 C -0.018021 5 H 0.153933 6 H 0.189313 7 C -0.206675 8 C -0.123433 9 H 0.136395 10 C -0.167083 11 C -0.110838 12 H 0.149116 13 H 0.151022 14 H 0.146014 15 S 1.220603 16 O -0.562155 17 O -0.699607 18 H 0.154281 19 H 0.207905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.214184 2 C 0.092981 3 C -0.102348 4 C 0.272655 7 C -0.052742 8 C 0.025683 10 C -0.016061 11 C 0.035176 15 S 1.220603 16 O -0.562155 17 O -0.699607 APT charges: 1 1 C -0.611402 2 C 0.092981 3 C -0.102348 4 C -0.018021 5 H 0.153933 6 H 0.189313 7 C -0.206675 8 C -0.123433 9 H 0.136395 10 C -0.167083 11 C -0.110838 12 H 0.149116 13 H 0.151022 14 H 0.146014 15 S 1.220603 16 O -0.562155 17 O -0.699607 18 H 0.154281 19 H 0.207905 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.214184 2 C 0.092981 3 C -0.102348 4 C 0.272655 7 C -0.052742 8 C 0.025683 10 C -0.016061 11 C 0.035176 15 S 1.220603 16 O -0.562155 17 O -0.699607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0453 Y= -0.9982 Z= -0.6135 Tot= 4.2116 N-N= 3.410667380906D+02 E-N=-6.103376753431D+02 KE=-3.436848034608D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.395 -5.620 95.101 11.358 -2.427 30.588 This type of calculation cannot be archived. "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 4 minutes 39.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 18:03:18 2017.