Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6612. 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 08-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Ex tension\IRC Non aromatic Xylylene Endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=400,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=400,44=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=400,44=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=400,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.57118 -0.3767 1.72989 C -0.12077 -1.59934 1.18549 C 0.68022 -1.55406 0.05224 C 1.56016 -0.37617 -0.18006 C 1.05179 0.91379 0.35992 C -0.20473 0.82127 1.1323 H -1.30501 -0.3892 2.53842 H -0.51439 -2.53994 1.55768 H 0.88508 -2.45302 -0.53203 H -0.6224 1.76163 1.49714 C 1.67592 2.08685 0.17624 H 2.59672 2.19474 -0.37637 C 2.73099 -0.51325 -0.81695 H 3.08769 -1.45395 -1.21196 H 1.3144 3.0215 0.57697 H 3.4177 0.30445 -0.9865 S -1.39834 0.37213 -0.78844 O -2.75964 0.48646 -0.36686 O -0.65295 -0.83828 -1.16848 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 = 400 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 -0.571175 -0.376703 1.729888 2 6 0 -0.120768 -1.599342 1.185491 3 6 0 0.680220 -1.554064 0.052236 4 6 0 1.560161 -0.376172 -0.180064 5 6 0 1.051788 0.913788 0.359921 6 6 0 -0.204730 0.821268 1.132303 7 1 0 -1.305005 -0.389203 2.538417 8 1 0 -0.514388 -2.539941 1.557679 9 1 0 0.885075 -2.453017 -0.532031 10 1 0 -0.622398 1.761633 1.497136 11 6 0 1.675917 2.086848 0.176242 12 1 0 2.596717 2.194735 -0.376369 13 6 0 2.730991 -0.513245 -0.816954 14 1 0 3.087688 -1.453953 -1.211963 15 1 0 1.314402 3.021503 0.576972 16 1 0 3.417702 0.304447 -0.986497 17 16 0 -1.398343 0.372131 -0.788436 18 8 0 -2.759644 0.486458 -0.366862 19 8 0 -0.652946 -0.838279 -1.168482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412119 0.000000 3 C 2.401392 1.388488 0.000000 4 C 2.861907 2.487249 1.488519 0.000000 5 C 2.485193 2.893489 2.514563 1.487960 0.000000 6 C 1.387993 2.422650 2.755337 2.504198 1.477827 7 H 1.091962 2.167317 3.388084 3.949618 3.463828 8 H 2.170825 1.085443 2.159954 3.464881 3.976905 9 H 3.398238 2.165725 1.091536 2.211992 3.486940 10 H 2.151576 3.412464 3.844268 3.485222 2.194310 11 C 3.678630 4.223110 3.776643 2.491349 1.341397 12 H 4.591748 4.921296 4.232039 2.778947 2.137698 13 C 4.172451 3.649921 2.458548 1.339873 2.498236 14 H 4.816870 4.007881 2.721052 2.135361 3.495984 15 H 4.053692 4.876701 4.649016 3.489656 2.135074 16 H 4.873792 4.567572 3.467973 2.136360 2.789568 17 S 2.754436 3.068435 2.955906 3.111723 2.759576 18 O 3.151318 3.704596 4.021447 4.409052 3.903567 19 O 2.936033 2.530537 1.944179 2.467459 2.883032 6 7 8 9 10 6 C 0.000000 7 H 2.157082 0.000000 8 H 3.402140 2.492508 0.000000 9 H 3.831269 4.299236 2.516533 0.000000 10 H 1.091712 2.485219 4.303356 4.914597 0.000000 11 C 2.460199 4.538347 5.302168 4.662344 2.670726 12 H 3.465632 5.513270 5.986374 4.955355 3.749707 13 C 3.768154 5.250063 4.503206 2.692824 4.666401 14 H 4.638128 5.873227 4.671749 2.512358 5.607490 15 H 2.730785 4.726677 5.935985 5.602194 2.487000 16 H 4.228289 5.933812 5.479480 3.771518 4.961273 17 S 2.305575 3.414131 3.842629 3.641593 2.785076 18 O 2.981137 3.365026 4.231326 4.685272 3.109402 19 O 2.872039 3.790508 3.216645 2.319042 3.723707 11 12 13 14 15 11 C 0.000000 12 H 1.079301 0.000000 13 C 2.976593 2.746871 0.000000 14 H 4.056782 3.775208 1.080831 0.000000 15 H 1.079286 1.799093 4.055145 5.135615 0.000000 16 H 2.750042 2.149293 1.081174 1.803251 3.775010 17 S 3.649922 4.410464 4.223281 4.861937 4.030198 18 O 4.746621 5.622180 5.599023 6.218576 4.890309 19 O 3.973444 4.515188 3.417638 3.791212 4.670651 16 17 18 19 16 H 0.000000 17 S 4.820591 0.000000 18 O 6.211013 1.429663 0.000000 19 O 4.231916 1.471443 2.614517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5586803 0.9420901 0.8588758 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7509507443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644060974224E-02 A.U. after 20 cycles NFock= 19 Conv=0.95D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.41D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.97D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.41D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.22D-09 Max=5.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.17072 -1.10936 -1.07011 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85084 -0.77491 -0.74981 -0.71957 Alpha occ. eigenvalues -- -0.63634 -0.61212 -0.60350 -0.58612 -0.54763 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52119 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47361 -0.45718 -0.44427 -0.43759 -0.42664 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35052 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01503 0.01496 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07912 0.09707 0.13080 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16935 0.18463 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20751 0.20905 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26999 0.28013 Alpha virt. eigenvalues -- 0.28581 0.29142 0.32249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.997052 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.353596 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877376 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008031 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.900604 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.349448 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853441 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827441 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854851 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.828618 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400752 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838102 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.327611 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841807 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838677 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839672 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810213 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628566 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624144 Mulliken charges: 1 1 C 0.002948 2 C -0.353596 3 C 0.122624 4 C -0.008031 5 C 0.099396 6 C -0.349448 7 H 0.146559 8 H 0.172559 9 H 0.145149 10 H 0.171382 11 C -0.400752 12 H 0.161898 13 C -0.327611 14 H 0.158193 15 H 0.161323 16 H 0.160328 17 S 1.189787 18 O -0.628566 19 O -0.624144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149507 2 C -0.181036 3 C 0.267773 4 C -0.008031 5 C 0.099396 6 C -0.178067 11 C -0.077531 13 C -0.009089 17 S 1.189787 18 O -0.628566 19 O -0.624144 APT charges: 1 1 C 0.002948 2 C -0.353596 3 C 0.122624 4 C -0.008031 5 C 0.099396 6 C -0.349448 7 H 0.146559 8 H 0.172559 9 H 0.145149 10 H 0.171382 11 C -0.400752 12 H 0.161898 13 C -0.327611 14 H 0.158193 15 H 0.161323 16 H 0.160328 17 S 1.189787 18 O -0.628566 19 O -0.624144 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149507 2 C -0.181036 3 C 0.267773 4 C -0.008031 5 C 0.099396 6 C -0.178067 11 C -0.077531 13 C -0.009089 17 S 1.189787 18 O -0.628566 19 O -0.624144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4718 Y= 0.3401 Z= 0.0830 Tot= 2.4965 N-N= 3.477509507443D+02 E-N=-6.237300146463D+02 KE=-3.448985962953D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.237 -15.565 98.098 -20.952 3.376 65.965 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002932 0.000072977 -0.000013057 2 6 0.000037997 -0.000027334 -0.000056433 3 6 0.000017807 -0.000019970 0.000075680 4 6 -0.000015156 -0.000006951 -0.000004530 5 6 -0.000014776 -0.000005679 -0.000000692 6 6 -0.000008237 -0.000037238 0.000047178 7 1 -0.000001458 0.000000665 -0.000001199 8 1 -0.000001912 0.000000600 -0.000003018 9 1 -0.000002653 0.000001342 0.000003817 10 1 0.000001015 -0.000003046 -0.000002989 11 6 -0.000000987 0.000002111 -0.000000531 12 1 0.000000457 -0.000000300 0.000000806 13 6 -0.000001542 -0.000000333 -0.000004466 14 1 -0.000000094 -0.000000156 -0.000000277 15 1 -0.000000041 0.000000280 -0.000000104 16 1 0.000000178 -0.000000222 0.000000604 17 16 0.000002612 -0.000044425 -0.000058036 18 8 0.000031421 -0.000002790 0.000018241 19 8 -0.000047562 0.000070469 -0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075680 RMS 0.000024973 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 0.3032 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 -0.519088 -0.378500 1.747111 2 6 0 -0.072292 -1.593804 1.205275 3 6 0 0.713630 -1.542259 0.050565 4 6 0 1.611413 -0.371981 -0.164196 5 6 0 1.103180 0.917470 0.376948 6 6 0 -0.163097 0.823318 1.133347 7 1 0 -1.243174 -0.383718 2.564537 8 1 0 -0.449534 -2.539083 1.581748 9 1 0 0.922176 -2.445282 -0.526993 10 1 0 -0.576288 1.761971 1.507660 11 6 0 1.728504 2.089973 0.195140 12 1 0 2.651272 2.197509 -0.353997 13 6 0 2.783191 -0.511743 -0.797845 14 1 0 3.137777 -1.452087 -1.195654 15 1 0 1.365902 3.024722 0.594543 16 1 0 3.473701 0.304355 -0.961309 17 16 0 -1.341790 0.376947 -0.764722 18 8 0 -2.706621 0.487031 -0.348064 19 8 0 -0.586921 -0.844239 -1.136284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403630 0.000000 3 C 2.398374 1.397743 0.000000 4 C 2.862197 2.490615 1.490532 0.000000 5 C 2.487697 2.893848 2.511680 1.487891 0.000000 6 C 1.395637 2.419896 2.745363 2.502247 1.477992 7 H 1.092023 2.163994 3.389891 3.949024 3.461793 8 H 2.168018 1.085171 2.165902 3.462969 3.976206 9 H 3.394168 2.171344 1.092023 2.214779 3.486828 10 H 2.154582 3.406857 3.834703 3.483516 2.193696 11 C 3.681527 4.222967 3.774119 2.490792 1.341211 12 H 4.593655 4.921706 4.231311 2.778419 2.137609 13 C 4.171283 3.652003 2.462690 1.339444 2.499045 14 H 4.815093 4.011120 2.727211 2.135491 3.496779 15 H 4.057527 4.875672 4.645286 3.489062 2.134686 16 H 4.872802 4.568497 3.471580 2.135635 2.790379 17 S 2.748971 3.062087 2.927934 3.105307 2.751991 18 O 3.150270 3.698977 3.996879 4.406487 3.901987 19 O 2.921554 2.511890 1.894010 2.449623 2.872268 6 7 8 9 10 6 C 0.000000 7 H 2.161436 0.000000 8 H 3.404240 2.498267 0.000000 9 H 3.823387 4.300738 2.517375 0.000000 10 H 1.091745 2.483083 4.303559 4.907768 0.000000 11 C 2.462276 4.534761 5.300442 4.662636 2.672520 12 H 3.467170 5.508837 5.983094 4.957339 3.751347 13 C 3.767294 5.247249 4.497008 2.697278 4.665965 14 H 4.636538 5.871387 4.665225 2.518418 5.606457 15 H 2.733922 4.722882 5.935176 5.601400 2.490066 16 H 4.228854 5.929076 5.472116 3.776164 4.962143 17 S 2.278427 3.416475 3.847763 3.625884 2.769116 18 O 2.962631 3.373889 4.239810 4.668902 3.099597 19 O 2.848086 3.786664 3.206099 2.282969 3.712530 11 12 13 14 15 11 C 0.000000 12 H 1.079174 0.000000 13 C 2.977803 2.748536 0.000000 14 H 4.057899 3.776854 1.080847 0.000000 15 H 1.079240 1.798940 4.056358 5.136747 0.000000 16 H 2.751639 2.151569 1.081453 1.803567 3.776756 17 S 3.644516 4.407685 4.219756 4.857735 4.023669 18 O 4.747086 5.624304 5.598026 6.215752 4.890177 19 O 3.967805 4.511108 3.403343 3.774437 4.666705 16 17 18 19 16 H 0.000000 17 S 4.820049 0.000000 18 O 6.213359 1.431253 0.000000 19 O 4.223569 1.482964 2.624252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5649205 0.9462081 0.8607944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0885315237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.098298 0.005083 0.033892 Rot= 1.000000 -0.000015 -0.000026 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) = 0.605179150574E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.64D-06 Max=7.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071621 -0.001284920 0.000041833 2 6 -0.000954497 0.000604405 0.000773768 3 6 -0.003600637 0.001983771 -0.004250122 4 6 0.000028544 0.000189860 -0.000291750 5 6 -0.000061930 0.000183081 -0.000076286 6 6 -0.001963639 0.000130884 -0.003475766 7 1 0.000227090 0.000059406 0.000105037 8 1 0.000269564 0.000022944 0.000083983 9 1 -0.000141245 0.000024400 -0.000130477 10 1 -0.000056478 -0.000046690 -0.000077302 11 6 0.000089166 0.000056998 0.000177057 12 1 0.000034359 0.000001168 0.000059770 13 6 0.000002009 -0.000190656 0.000225583 14 1 -0.000027468 -0.000006794 -0.000016017 15 1 -0.000006709 0.000009446 -0.000002995 16 1 0.000044163 -0.000052738 0.000098296 17 16 0.001915444 0.001700345 0.003056160 18 8 0.000241297 -0.000493119 0.000292209 19 8 0.004032588 -0.002891792 0.003407021 ------------------------------------------------------------------- Cartesian Forces: Max 0.004250122 RMS 0.001373177 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 = 0.000005682 at pt 43 Maximum DWI gradient std dev = 0.038381571 at pt 39 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 = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.30312 # 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 -0.519188 -0.383762 1.746962 2 6 0 -0.076287 -1.590807 1.208023 3 6 0 0.695135 -1.532641 0.030504 4 6 0 1.611398 -0.370705 -0.165473 5 6 0 1.103025 0.918255 0.376683 6 6 0 -0.173083 0.822917 1.116497 7 1 0 -1.232361 -0.380470 2.573740 8 1 0 -0.435160 -2.541154 1.588463 9 1 0 0.911286 -2.441712 -0.536108 10 1 0 -0.580199 1.759503 1.502619 11 6 0 1.729025 2.090316 0.195908 12 1 0 2.653253 2.197644 -0.350572 13 6 0 2.783471 -0.512685 -0.796913 14 1 0 3.136318 -1.452665 -1.197156 15 1 0 1.365406 3.025175 0.594039 16 1 0 3.476953 0.302152 -0.955637 17 16 0 -1.337873 0.379744 -0.759261 18 8 0 -2.706011 0.485258 -0.346846 19 8 0 -0.572259 -0.854377 -1.123356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394121 0.000000 3 C 2.395983 1.408910 0.000000 4 C 2.863035 2.494678 1.492661 0.000000 5 C 2.490881 2.894355 2.508606 1.487883 0.000000 6 C 1.404759 2.417397 2.735294 2.500510 1.478129 7 H 1.091873 2.160232 3.392755 3.948461 3.459446 8 H 2.164838 1.084751 2.172994 3.460568 3.975165 9 H 3.390255 2.177460 1.092786 2.217340 3.487024 10 H 2.158010 3.400777 3.825155 3.481869 2.192868 11 C 3.685281 4.223055 3.771221 2.490193 1.341001 12 H 4.596486 4.922597 4.230185 2.777794 2.137509 13 C 4.170788 3.655178 2.466997 1.338892 2.499764 14 H 4.813846 4.015570 2.733664 2.135507 3.497501 15 H 4.062238 4.874704 4.641176 3.488463 2.134291 16 H 4.872747 4.570584 3.475263 2.134806 2.791093 17 S 2.744875 3.056938 2.900701 3.100638 2.745604 18 O 3.149829 3.693658 3.972669 4.405177 3.901248 19 O 2.909127 2.494723 1.843291 2.433071 2.863375 6 7 8 9 10 6 C 0.000000 7 H 2.166510 0.000000 8 H 3.407111 2.504966 0.000000 9 H 3.816381 4.302917 2.517262 0.000000 10 H 1.091800 2.480342 4.303958 4.902157 0.000000 11 C 2.464103 4.530858 5.298436 4.663028 2.673845 12 H 3.468479 5.504204 5.979494 4.959082 3.752532 13 C 3.766455 5.244586 4.490466 2.700785 4.665293 14 H 4.635019 5.869805 4.658319 2.523087 5.605293 15 H 2.736759 4.718689 5.934217 5.600921 2.492553 16 H 4.229385 5.924535 5.464564 3.779874 4.962598 17 S 2.252023 3.420226 3.854652 3.615125 2.755704 18 O 2.944675 3.383925 4.249865 4.657018 3.092458 19 O 2.826588 3.785345 3.196556 2.250644 3.705155 11 12 13 14 15 11 C 0.000000 12 H 1.079054 0.000000 13 C 2.978786 2.749920 0.000000 14 H 4.058795 3.778202 1.080860 0.000000 15 H 1.079207 1.798791 4.057353 5.137661 0.000000 16 H 2.752969 2.153479 1.081698 1.803814 3.778225 17 S 3.639267 4.404642 4.217028 4.854674 4.017143 18 O 4.747667 5.626188 5.597577 6.213806 4.890079 19 O 3.963280 4.507322 3.388841 3.757251 4.664216 16 17 18 19 16 H 0.000000 17 S 4.819454 0.000000 18 O 6.215561 1.432837 0.000000 19 O 4.214476 1.497260 2.636378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5702671 0.9498301 0.8624188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3774103689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000145 0.000000 0.000104 Rot= 1.000000 -0.000001 -0.000038 -0.000006 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) = 0.470818856598E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.99D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.34D-06 Max=6.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.88D-09 Max=8.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181818 -0.002509030 0.000158825 2 6 -0.001931460 0.001217174 0.001440835 3 6 -0.008408073 0.004492536 -0.009426727 4 6 0.000093193 0.000507369 -0.000548563 5 6 -0.000008902 0.000367209 -0.000116934 6 6 -0.004529494 0.000007124 -0.007786742 7 1 0.000483936 0.000136127 0.000308893 8 1 0.000601841 -0.000017581 0.000231750 9 1 -0.000366191 0.000122975 -0.000304286 10 1 -0.000143167 -0.000105985 -0.000187008 11 6 0.000210888 0.000139772 0.000362655 12 1 0.000080232 0.000003320 0.000124870 13 6 0.000097604 -0.000402856 0.000451311 14 1 -0.000059498 -0.000015297 -0.000050391 15 1 -0.000020235 0.000023072 -0.000019256 16 1 0.000113933 -0.000096918 0.000210643 17 16 0.004477454 0.003856750 0.006802138 18 8 0.000353201 -0.001066357 0.000714619 19 8 0.009136557 -0.006659405 0.007633367 ------------------------------------------------------------------- Cartesian Forces: Max 0.009426727 RMS 0.003095116 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 = 0.000004585 at pt 69 Maximum DWI gradient std dev = 0.012513040 at pt 14 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 = 0.30309 NET REACTION COORDINATE UP TO THIS POINT = 0.60621 # 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 -0.519433 -0.389092 1.747190 2 6 0 -0.080343 -1.587975 1.210995 3 6 0 0.676774 -1.522895 0.010311 4 6 0 1.611636 -0.369540 -0.166496 5 6 0 1.103071 0.918972 0.376540 6 6 0 -0.182913 0.822668 1.099743 7 1 0 -1.220965 -0.376941 2.583393 8 1 0 -0.420042 -2.543300 1.595269 9 1 0 0.901993 -2.438551 -0.543860 10 1 0 -0.583722 1.757048 1.498045 11 6 0 1.729512 2.090647 0.196637 12 1 0 2.655129 2.197773 -0.347403 13 6 0 2.783785 -0.513538 -0.796013 14 1 0 3.134938 -1.453167 -1.198582 15 1 0 1.364867 3.025662 0.593428 16 1 0 3.480029 0.300049 -0.950460 17 16 0 -1.334216 0.382917 -0.753817 18 8 0 -2.705612 0.483573 -0.345614 19 8 0 -0.557458 -0.865309 -1.111156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384783 0.000000 3 C 2.394403 1.420951 0.000000 4 C 2.864268 2.498971 1.495145 0.000000 5 C 2.494440 2.895093 2.505707 1.487881 0.000000 6 C 1.414495 2.415388 2.725361 2.499026 1.478531 7 H 1.091573 2.156641 3.396377 3.947857 3.456983 8 H 2.161844 1.084301 2.180899 3.457855 3.973978 9 H 3.386685 2.183570 1.093734 2.219640 3.487195 10 H 2.161509 3.394844 3.815787 3.480326 2.192126 11 C 3.689318 4.223358 3.768377 2.489634 1.340752 12 H 4.599677 4.923748 4.229092 2.777175 2.137360 13 C 4.170686 3.658651 2.471530 1.338268 2.500354 14 H 4.812925 4.020232 2.740229 2.135392 3.498076 15 H 4.067223 4.873979 4.637119 3.487948 2.133945 16 H 4.873184 4.573048 3.479144 2.133973 2.791760 17 S 2.741332 3.052392 2.874038 3.096641 2.739604 18 O 3.149722 3.688682 3.948814 4.404375 3.900915 19 O 2.897994 2.478360 1.792606 2.417259 2.855565 6 7 8 9 10 6 C 0.000000 7 H 2.172056 0.000000 8 H 3.410501 2.512166 0.000000 9 H 3.809724 4.305449 2.516867 0.000000 10 H 1.091951 2.477492 4.304560 4.896914 0.000000 11 C 2.465916 4.526688 5.296245 4.663341 2.675071 12 H 3.469817 5.499347 5.975652 4.960602 3.753675 13 C 3.765719 5.241858 4.483600 2.703774 4.664587 14 H 4.633558 5.868176 4.651008 2.526991 5.604080 15 H 2.739555 4.714255 5.933205 5.600473 2.494938 16 H 4.230084 5.919947 5.456732 3.783057 4.963073 17 S 2.225885 3.424496 3.862209 3.606299 2.742692 18 O 2.927123 3.394663 4.260612 4.646818 3.085972 19 O 2.806711 3.785292 3.187361 2.219664 3.699375 11 12 13 14 15 11 C 0.000000 12 H 1.078992 0.000000 13 C 2.979703 2.751183 0.000000 14 H 4.059615 3.779429 1.080866 0.000000 15 H 1.079196 1.798705 4.058302 5.138518 0.000000 16 H 2.754339 2.155341 1.081912 1.804001 3.779745 17 S 3.634025 4.401562 4.214659 4.852047 4.010514 18 O 4.748373 5.628146 5.597372 6.212128 4.890073 19 O 3.959574 4.504054 3.374457 3.739920 4.662682 16 17 18 19 16 H 0.000000 17 S 4.818972 0.000000 18 O 6.217851 1.434394 0.000000 19 O 4.205375 1.512982 2.649548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5751004 0.9531963 0.8638539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6412945677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000177 -0.000001 0.000122 Rot= 1.000000 0.000006 -0.000042 -0.000011 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) = 0.227276468621E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.50D-05 Max=7.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=8.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.36D-09 Max=8.46D-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 -0.000348480 -0.003641994 0.000406147 2 6 -0.002876079 0.001745570 0.002070595 3 6 -0.013527963 0.007208405 -0.014821446 4 6 0.000241197 0.000796104 -0.000716714 5 6 0.000100830 0.000518511 -0.000131038 6 6 -0.007287227 -0.000191575 -0.012313307 7 1 0.000781755 0.000234735 0.000557086 8 1 0.000992366 -0.000070510 0.000391952 9 1 -0.000530882 0.000199516 -0.000425006 10 1 -0.000225225 -0.000164589 -0.000291428 11 6 0.000320623 0.000225490 0.000563026 12 1 0.000125974 0.000003850 0.000193688 13 6 0.000223801 -0.000602878 0.000683632 14 1 -0.000091446 -0.000022637 -0.000084219 15 1 -0.000037420 0.000038663 -0.000041276 16 1 0.000181553 -0.000145708 0.000316728 17 16 0.007012852 0.006633009 0.010751370 18 8 0.000392625 -0.001667651 0.001237031 19 8 0.014551145 -0.011096308 0.011653178 ------------------------------------------------------------------- Cartesian Forces: Max 0.014821446 RMS 0.004917420 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 = 0.000002504 at pt 17 Maximum DWI gradient std dev = 0.006594609 at pt 12 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.90934 # 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 -0.519821 -0.394114 1.747715 2 6 0 -0.084240 -1.585432 1.213845 3 6 0 0.658405 -1.513075 -0.009788 4 6 0 1.611994 -0.368455 -0.167379 5 6 0 1.103227 0.919628 0.376388 6 6 0 -0.192832 0.822374 1.083004 7 1 0 -1.208821 -0.373068 2.593533 8 1 0 -0.404045 -2.545474 1.602103 9 1 0 0.893867 -2.435560 -0.550541 10 1 0 -0.587353 1.754586 1.493338 11 6 0 1.729945 2.090966 0.197403 12 1 0 2.657055 2.197827 -0.344173 13 6 0 2.784122 -0.514356 -0.795091 14 1 0 3.133509 -1.453630 -1.199996 15 1 0 1.364225 3.026220 0.592669 16 1 0 3.483082 0.297878 -0.945453 17 16 0 -1.330644 0.386419 -0.748341 18 8 0 -2.705283 0.481868 -0.344301 19 8 0 -0.542668 -0.876837 -1.099531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376222 0.000000 3 C 2.393555 1.433190 0.000000 4 C 2.865812 2.503203 1.498107 0.000000 5 C 2.498147 2.895986 2.503007 1.487845 0.000000 6 C 1.424291 2.413802 2.715350 2.497785 1.479369 7 H 1.091133 2.153612 3.400504 3.947107 3.454324 8 H 2.159389 1.083837 2.189256 3.454692 3.972554 9 H 3.383488 2.189170 1.094913 2.221586 3.487164 10 H 2.164759 3.389242 3.806430 3.478852 2.191527 11 C 3.693309 4.223780 3.765666 2.489122 1.340464 12 H 4.602900 4.924953 4.228146 2.776546 2.137144 13 C 4.170894 3.662039 2.476453 1.337607 2.500816 14 H 4.812317 4.024663 2.747048 2.135161 3.498483 15 H 4.072155 4.873525 4.633178 3.487532 2.133689 16 H 4.873934 4.575501 3.483364 2.133159 2.792409 17 S 2.738058 3.048260 2.847780 3.092971 2.733689 18 O 3.149622 3.683940 3.925059 4.403774 3.900740 19 O 2.887967 2.462513 1.742101 2.402068 2.848613 6 7 8 9 10 6 C 0.000000 7 H 2.177846 0.000000 8 H 3.414159 2.519910 0.000000 9 H 3.803093 4.308174 2.516055 0.000000 10 H 1.092263 2.474584 4.305340 4.891705 0.000000 11 C 2.467932 4.522084 5.293739 4.663462 2.676279 12 H 3.471392 5.494052 5.971368 4.961824 3.754876 13 C 3.765149 5.238924 4.476203 2.706270 4.663888 14 H 4.632152 5.866371 4.643079 2.530213 5.602813 15 H 2.742589 4.709478 5.932076 5.599929 2.497382 16 H 4.231085 5.915111 5.448344 3.785720 4.963682 17 S 2.199659 3.429254 3.870294 3.598768 2.729375 18 O 2.909562 3.406051 4.271883 4.637650 3.079343 19 O 2.788040 3.786326 3.178427 2.189667 3.694504 11 12 13 14 15 11 C 0.000000 12 H 1.079007 0.000000 13 C 2.980609 2.752346 0.000000 14 H 4.060403 3.780553 1.080859 0.000000 15 H 1.079207 1.798698 4.059269 5.139365 0.000000 16 H 2.755861 2.157235 1.082071 1.804099 3.781431 17 S 3.628652 4.398442 4.212466 4.849580 4.003646 18 O 4.749093 5.630202 5.597252 6.210464 4.890044 19 O 3.956598 4.501373 3.360299 3.722508 4.661936 16 17 18 19 16 H 0.000000 17 S 4.818573 0.000000 18 O 6.220217 1.435964 0.000000 19 O 4.196470 1.529724 2.663335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5795891 0.9564169 0.8651656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8915507112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000205 -0.000001 0.000135 Rot= 1.000000 0.000012 -0.000045 -0.000014 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) = -0.121069836939E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.78D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.50D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.15D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.28D-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 -0.000557704 -0.004361370 0.000741815 2 6 -0.003550308 0.002032597 0.002454162 3 6 -0.017960012 0.009565757 -0.019360652 4 6 0.000367101 0.001013088 -0.000834495 5 6 0.000201098 0.000621914 -0.000214113 6 6 -0.009836509 -0.000435020 -0.016327826 7 1 0.001083567 0.000341499 0.000799308 8 1 0.001382901 -0.000113444 0.000527368 9 1 -0.000627351 0.000261044 -0.000491707 10 1 -0.000320875 -0.000214720 -0.000414962 11 6 0.000384174 0.000302926 0.000799176 12 1 0.000172941 -0.000001134 0.000273527 13 6 0.000343753 -0.000789931 0.000936268 14 1 -0.000126437 -0.000030607 -0.000114552 15 1 -0.000059371 0.000055473 -0.000068977 16 1 0.000247667 -0.000198139 0.000416230 17 16 0.009303344 0.009581471 0.014415517 18 8 0.000450351 -0.002289948 0.001756519 19 8 0.019101671 -0.015341457 0.014707394 ------------------------------------------------------------------- Cartesian Forces: Max 0.019360652 RMS 0.006511433 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 = 0.000006682 at pt 27 Maximum DWI gradient std dev = 0.005475262 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 1.21248 # 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 -0.520331 -0.398613 1.748460 2 6 0 -0.087845 -1.583221 1.216363 3 6 0 0.640009 -1.503249 -0.029606 4 6 0 1.612368 -0.367424 -0.168200 5 6 0 1.103418 0.920236 0.376129 6 6 0 -0.203035 0.821905 1.066130 7 1 0 -1.195731 -0.368761 2.604201 8 1 0 -0.386985 -2.547621 1.608919 9 1 0 0.886631 -2.432581 -0.556391 10 1 0 -0.591484 1.752104 1.487986 11 6 0 1.730321 2.091283 0.198269 12 1 0 2.659164 2.197772 -0.340590 13 6 0 2.784482 -0.515186 -0.794090 14 1 0 3.131936 -1.454096 -1.201439 15 1 0 1.363429 3.026874 0.591728 16 1 0 3.486264 0.295503 -0.940322 17 16 0 -1.327011 0.390260 -0.742725 18 8 0 -2.704941 0.480043 -0.342900 19 8 0 -0.528073 -0.888864 -1.088463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368747 0.000000 3 C 2.393351 1.445200 0.000000 4 C 2.867571 2.507170 1.501595 0.000000 5 C 2.501843 2.896964 2.500529 1.487747 0.000000 6 C 1.433846 2.412566 2.705125 2.496751 1.480740 7 H 1.090573 2.151376 3.404987 3.946090 3.451363 8 H 2.157658 1.083352 2.197770 3.450916 3.970781 9 H 3.380666 2.194007 1.096350 2.223119 3.486828 10 H 2.167601 3.384055 3.796970 3.477401 2.191101 11 C 3.697040 4.224242 3.763159 2.488665 1.340146 12 H 4.605923 4.926060 4.227440 2.775919 2.136850 13 C 4.171323 3.665089 2.481828 1.336945 2.501164 14 H 4.811965 4.028576 2.754144 2.134836 3.498722 15 H 4.076830 4.873330 4.629407 3.487223 2.133545 16 H 4.874848 4.577679 3.487990 2.132400 2.793078 17 S 2.734787 3.044370 2.821893 3.089355 2.727580 18 O 3.149340 3.679341 3.901319 4.403167 3.900560 19 O 2.878983 2.447071 1.692059 2.387525 2.842471 6 7 8 9 10 6 C 0.000000 7 H 2.183757 0.000000 8 H 3.417918 2.528257 0.000000 9 H 3.796264 4.311023 2.514736 0.000000 10 H 1.092760 2.471664 4.306284 4.886296 0.000000 11 C 2.470297 4.516869 5.290779 4.663332 2.677534 12 H 3.473334 5.488087 5.966436 4.962721 3.756197 13 C 3.764770 5.235639 4.468047 2.708273 4.663220 14 H 4.630776 5.864260 4.634298 2.532769 5.601480 15 H 2.746043 4.704220 5.930735 5.599211 2.500000 16 H 4.232479 5.909819 5.439121 3.787867 4.964514 17 S 2.172924 3.434423 3.878791 3.592125 2.715086 18 O 2.891672 3.418126 4.283604 4.629075 3.071967 19 O 2.770317 3.788409 3.169739 2.160451 3.690099 11 12 13 14 15 11 C 0.000000 12 H 1.079101 0.000000 13 C 2.981562 2.753453 0.000000 14 H 4.061209 3.781628 1.080837 0.000000 15 H 1.079236 1.798766 4.060305 5.140249 0.000000 16 H 2.757636 2.159259 1.082173 1.804113 3.783385 17 S 3.623013 4.395270 4.210326 4.847089 3.996369 18 O 4.749790 5.632425 5.597125 6.208632 4.889939 19 O 3.954403 4.499457 3.346538 3.705121 4.661956 16 17 18 19 16 H 0.000000 17 S 4.818261 0.000000 18 O 6.222699 1.437571 0.000000 19 O 4.188027 1.547254 2.677410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5838566 0.9595715 0.8663918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1352765303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000230 0.000000 0.000146 Rot= 1.000000 0.000018 -0.000046 -0.000018 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) = -0.550938430513E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-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=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.57D-03 Max=5.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.32D-06 Max=3.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.33D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.89D-08 Max=9.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.22D-09 Max=3.49D-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 -0.000745169 -0.004452886 0.001039180 2 6 -0.003771996 0.002042967 0.002426857 3 6 -0.020876293 0.011078736 -0.022103106 4 6 0.000383984 0.001141193 -0.000929988 5 6 0.000216872 0.000671472 -0.000411730 6 6 -0.011890535 -0.000771697 -0.019301794 7 1 0.001353664 0.000443435 0.000993471 8 1 0.001718509 -0.000132824 0.000614290 9 1 -0.000656464 0.000305179 -0.000507281 10 1 -0.000436666 -0.000250249 -0.000566703 11 6 0.000387486 0.000362797 0.001076577 12 1 0.000221297 -0.000012704 0.000368547 13 6 0.000437753 -0.000968510 0.001208341 14 1 -0.000163970 -0.000040111 -0.000139389 15 1 -0.000086031 0.000071902 -0.000100144 16 1 0.000310020 -0.000252896 0.000510035 17 16 0.011247148 0.012231428 0.017395271 18 8 0.000598169 -0.002928734 0.002194167 19 8 0.021752221 -0.018538497 0.016233399 ------------------------------------------------------------------- Cartesian Forces: Max 0.022103106 RMS 0.007603805 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 = 0.000009368 at pt 28 Maximum DWI gradient std dev = 0.004719842 at pt 25 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 1.51562 # 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 -0.520924 -0.402485 1.749337 2 6 0 -0.091076 -1.581318 1.218437 3 6 0 0.621706 -1.493529 -0.048937 4 6 0 1.612667 -0.366427 -0.169022 5 6 0 1.103553 0.920810 0.375670 6 6 0 -0.213741 0.821159 1.048867 7 1 0 -1.181421 -0.363899 2.615457 8 1 0 -0.368611 -2.549660 1.615716 9 1 0 0.880130 -2.429552 -0.561572 10 1 0 -0.596491 1.749581 1.481485 11 6 0 1.730632 2.091605 0.199307 12 1 0 2.661589 2.197572 -0.336324 13 6 0 2.784867 -0.516085 -0.792944 14 1 0 3.130126 -1.454615 -1.202950 15 1 0 1.362410 3.027641 0.590567 16 1 0 3.489726 0.292783 -0.934769 17 16 0 -1.323171 0.394497 -0.736834 18 8 0 -2.704496 0.477980 -0.341391 19 8 0 -0.513936 -0.901313 -1.078038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362450 0.000000 3 C 2.393693 1.456709 0.000000 4 C 2.869427 2.510726 1.505584 0.000000 5 C 2.505393 2.897937 2.498300 1.487570 0.000000 6 C 1.443026 2.411575 2.694611 2.495873 1.482697 7 H 1.089913 2.150029 3.409739 3.944650 3.447932 8 H 2.156714 1.082840 2.206175 3.446340 3.968519 9 H 3.378202 2.197993 1.098051 2.224228 3.486153 10 H 2.169986 3.379279 3.787342 3.475924 2.190854 11 C 3.700348 4.224643 3.760922 2.488274 1.339811 12 H 4.608542 4.926911 4.227049 2.775305 2.136476 13 C 4.171852 3.667618 2.487611 1.336311 2.501428 14 H 4.811771 4.031787 2.761418 2.134441 3.498811 15 H 4.081109 4.873329 4.625860 3.487019 2.133524 16 H 4.875770 4.579377 3.493014 2.131731 2.793830 17 S 2.731268 3.040557 2.796497 3.085541 2.720967 18 O 3.148706 3.674743 3.877628 4.402344 3.900194 19 O 2.871049 2.432080 1.643001 2.373784 2.837194 6 7 8 9 10 6 C 0.000000 7 H 2.189742 0.000000 8 H 3.421655 2.537261 0.000000 9 H 3.789088 4.313980 2.512839 0.000000 10 H 1.093446 2.468772 4.307368 4.880537 0.000000 11 C 2.473130 4.510802 5.287190 4.662955 2.678892 12 H 3.475743 5.481138 5.960602 4.963326 3.757687 13 C 3.764590 5.231806 4.458866 2.709781 4.662602 14 H 4.629392 5.861683 4.624409 2.534630 5.600066 15 H 2.750064 4.698276 5.929051 5.598300 2.502892 16 H 4.234343 5.903808 5.428740 3.789509 4.965653 17 S 2.145135 3.439929 3.887639 3.586154 2.699122 18 O 2.873056 3.430957 4.295722 4.620796 3.063255 19 O 2.753316 3.791602 3.161404 2.132058 3.685812 11 12 13 14 15 11 C 0.000000 12 H 1.079264 0.000000 13 C 2.982620 2.754566 0.000000 14 H 4.062091 3.782729 1.080808 0.000000 15 H 1.079274 1.798890 4.061462 5.141219 0.000000 16 H 2.759765 2.161520 1.082224 1.804061 3.785705 17 S 3.616940 4.392016 4.208121 4.844412 3.988457 18 O 4.750421 5.634881 5.596890 6.206449 4.889687 19 O 3.953132 4.498576 3.333434 3.687944 4.662788 16 17 18 19 16 H 0.000000 17 S 4.818039 0.000000 18 O 6.225334 1.439237 0.000000 19 O 4.180395 1.565376 2.691403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5880093 0.9627329 0.8675635 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3777504036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000257 0.000002 0.000156 Rot= 1.000000 0.000025 -0.000046 -0.000021 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) = -0.102585059184E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=4.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.87D-08 Max=2.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.67D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000842044 -0.003957221 0.001180060 2 6 -0.003519503 0.001861200 0.002030092 3 6 -0.021690218 0.011419045 -0.022537545 4 6 0.000260236 0.001181107 -0.001010823 5 6 0.000087611 0.000673183 -0.000722000 6 6 -0.013268474 -0.001190493 -0.021006157 7 1 0.001564939 0.000530213 0.001109378 8 1 0.001957792 -0.000120960 0.000646027 9 1 -0.000620102 0.000322717 -0.000475287 10 1 -0.000565810 -0.000267404 -0.000737407 11 6 0.000328881 0.000394554 0.001389887 12 1 0.000268822 -0.000029400 0.000478674 13 6 0.000495179 -0.001142768 0.001490723 14 1 -0.000200399 -0.000051769 -0.000155509 15 1 -0.000116557 0.000085395 -0.000130411 16 1 0.000363752 -0.000306484 0.000595620 17 16 0.012756793 0.014304910 0.019444356 18 8 0.000869343 -0.003575348 0.002510405 19 8 0.021869758 -0.020130477 0.015899916 ------------------------------------------------------------------- Cartesian Forces: Max 0.022537545 RMS 0.008042848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010587 at pt 19 Maximum DWI gradient std dev = 0.004276564 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 1.81875 # 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 -0.521544 -0.405688 1.750238 2 6 0 -0.093872 -1.579643 1.220035 3 6 0 0.603793 -1.484121 -0.067501 4 6 0 1.612806 -0.365443 -0.169902 5 6 0 1.103510 0.921368 0.374907 6 6 0 -0.225225 0.820044 1.030832 7 1 0 -1.165489 -0.358302 2.627387 8 1 0 -0.348574 -2.551483 1.622580 9 1 0 0.874352 -2.426522 -0.566147 10 1 0 -0.602786 1.746988 1.473290 11 6 0 1.730863 2.091933 0.200619 12 1 0 2.664491 2.197190 -0.330932 13 6 0 2.785281 -0.517122 -0.791564 14 1 0 3.127984 -1.455254 -1.204545 15 1 0 1.361067 3.028532 0.589142 16 1 0 3.493632 0.289559 -0.928461 17 16 0 -1.318957 0.399257 -0.730499 18 8 0 -2.703843 0.475520 -0.339732 19 8 0 -0.500663 -0.914121 -1.068491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357273 0.000000 3 C 2.394488 1.467518 0.000000 4 C 2.871238 2.513753 1.509978 0.000000 5 C 2.508668 2.898796 2.496361 1.487307 0.000000 6 C 1.451816 2.410715 2.683799 2.495095 1.485275 7 H 1.089174 2.149576 3.414710 3.942562 3.443774 8 H 2.156537 1.082307 2.214190 3.440752 3.965593 9 H 3.376083 2.201161 1.099987 2.224943 3.485178 10 H 2.171938 3.374849 3.777556 3.474376 2.190785 11 C 3.703076 4.224848 3.759034 2.487955 1.339467 12 H 4.610538 4.927325 4.227046 2.774718 2.136022 13 C 4.172321 3.669469 2.493641 1.335727 2.501651 14 H 4.811588 4.034156 2.768617 2.133995 3.498784 15 H 4.084879 4.873413 4.622627 3.486917 2.133629 16 H 4.876519 4.580408 3.498337 2.131184 2.794751 17 S 2.727244 3.036685 2.771938 3.081277 2.713460 18 O 3.147528 3.669948 3.854187 4.401082 3.899414 19 O 2.864292 2.417798 1.595839 2.361200 2.832982 6 7 8 9 10 6 C 0.000000 7 H 2.195810 0.000000 8 H 3.425285 2.546965 0.000000 9 H 3.781482 4.317076 2.510317 0.000000 10 H 1.094325 2.465932 4.308569 4.874364 0.000000 11 C 2.476537 4.503522 5.282740 4.662400 2.680410 12 H 3.478705 5.472745 5.953542 4.963732 3.759388 13 C 3.764609 5.227144 4.448343 2.710769 4.662054 14 H 4.627947 5.858405 4.613112 2.535699 5.598553 15 H 2.754784 4.691330 5.926841 5.597250 2.506151 16 H 4.236760 5.896710 5.416814 3.790645 4.967207 17 S 2.115560 3.445699 3.896856 3.580872 2.680664 18 O 2.853189 3.444646 4.308214 4.612656 3.052559 19 O 2.736850 3.796108 3.153720 2.104846 3.681382 11 12 13 14 15 11 C 0.000000 12 H 1.079484 0.000000 13 C 2.983855 2.755768 0.000000 14 H 4.063122 3.783962 1.080782 0.000000 15 H 1.079313 1.799050 4.062806 5.142338 0.000000 16 H 2.762377 2.164156 1.082237 1.803966 3.788525 17 S 3.610198 4.388630 4.205739 4.841406 3.979581 18 O 4.750936 5.637662 5.596425 6.203708 4.889189 19 O 3.953063 4.499161 3.321404 3.671296 4.664579 16 17 18 19 16 H 0.000000 17 S 4.817907 0.000000 18 O 6.228152 1.440981 0.000000 19 O 4.174068 1.583921 2.704846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5921303 0.9659718 0.8687047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6218714716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000289 0.000002 0.000168 Rot= 1.000000 0.000033 -0.000045 -0.000025 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) = -0.150377397307E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.96D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.59D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000800471 -0.003052381 0.001092459 2 6 -0.002866023 0.001601725 0.001440497 3 6 -0.020118796 0.010436706 -0.020580079 4 6 0.000014016 0.001141529 -0.001070870 5 6 -0.000219283 0.000638913 -0.001120095 6 6 -0.013858915 -0.001621785 -0.021397701 7 1 0.001696049 0.000593990 0.001127663 8 1 0.002070760 -0.000075126 0.000629841 9 1 -0.000521228 0.000302196 -0.000399951 10 1 -0.000692162 -0.000264205 -0.000903679 11 6 0.000211278 0.000387313 0.001729826 12 1 0.000311425 -0.000048659 0.000600180 13 6 0.000512871 -0.001310558 0.001770785 14 1 -0.000229915 -0.000065814 -0.000157794 15 1 -0.000149788 0.000093063 -0.000154448 16 1 0.000402023 -0.000353825 0.000665606 17 16 0.013725054 0.015697822 0.020399077 18 8 0.001259099 -0.004216939 0.002700355 19 8 0.019254007 -0.019883964 0.013628328 ------------------------------------------------------------------- Cartesian Forces: Max 0.021397701 RMS 0.007800213 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= -0.0014641130 Current lowest Hessian eigenvalue = 0.0001626662 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010718 at pt 19 Maximum DWI gradient std dev = 0.004572004 at pt 36 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 = 0.30306 NET REACTION COORDINATE UP TO THIS POINT = 2.12180 # 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 -0.522109 -0.408182 1.751020 2 6 0 -0.096130 -1.578090 1.221184 3 6 0 0.586839 -1.475393 -0.084849 4 6 0 1.612689 -0.364454 -0.170897 5 6 0 1.103102 0.921930 0.373682 6 6 0 -0.237835 0.818464 1.011515 7 1 0 -1.147394 -0.351693 2.640058 8 1 0 -0.326442 -2.552918 1.629722 9 1 0 0.869468 -2.423677 -0.570053 10 1 0 -0.610882 1.744301 1.462738 11 6 0 1.730977 2.092256 0.202364 12 1 0 2.668095 2.196566 -0.323750 13 6 0 2.785729 -0.518393 -0.789817 14 1 0 3.125408 -1.456112 -1.206188 15 1 0 1.359228 3.029559 0.587406 16 1 0 3.498169 0.285612 -0.921001 17 16 0 -1.314161 0.404777 -0.723510 18 8 0 -2.702838 0.472417 -0.337839 19 8 0 -0.488938 -0.927221 -1.060295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353095 0.000000 3 C 2.395646 1.477401 0.000000 4 C 2.872810 2.516121 1.514582 0.000000 5 C 2.511488 2.899399 2.494782 1.486953 0.000000 6 C 1.460254 2.409878 2.672804 2.494360 1.488506 7 H 1.088376 2.149979 3.419852 3.939504 3.438504 8 H 2.157056 1.081775 2.221462 3.433924 3.961793 9 H 3.374327 2.203617 1.102064 2.225332 3.484008 10 H 2.173516 3.370697 3.767757 3.472734 2.190909 11 C 3.704986 4.224660 3.757614 2.487718 1.339119 12 H 4.611592 4.927046 4.227527 2.774179 2.135488 13 C 4.172504 3.670449 2.499589 1.335209 2.501898 14 H 4.811197 4.035508 2.775267 2.133510 3.498685 15 H 4.087969 4.873414 4.619860 3.486917 2.133865 16 H 4.876851 4.580537 3.503731 2.130792 2.795970 17 S 2.722416 3.032688 2.748951 3.076289 2.704522 18 O 3.145531 3.664704 3.831442 4.399091 3.897885 19 O 2.859019 2.404802 1.552187 2.350441 2.830237 6 7 8 9 10 6 C 0.000000 7 H 2.201980 0.000000 8 H 3.428739 2.557369 0.000000 9 H 3.773454 4.320378 2.507172 0.000000 10 H 1.095418 2.463151 4.309858 4.867825 0.000000 11 C 2.480623 4.494470 5.277118 4.661811 2.682149 12 H 3.482316 5.462209 5.944821 4.964108 3.761353 13 C 3.764827 5.221235 4.436110 2.711174 4.661626 14 H 4.626371 5.854075 4.600070 2.535768 5.596935 15 H 2.760330 4.682884 5.923847 5.596192 2.509867 16 H 4.239843 5.888000 5.402877 3.791237 4.969335 17 S 2.083249 3.451615 3.906565 3.576582 2.658685 18 O 2.831386 3.459253 4.321019 4.604634 3.039087 19 O 2.720821 3.802290 3.147298 2.079660 3.676628 11 12 13 14 15 11 C 0.000000 12 H 1.079753 0.000000 13 C 2.985367 2.757183 0.000000 14 H 4.064404 3.785485 1.080771 0.000000 15 H 1.079347 1.799226 4.064432 5.143697 0.000000 16 H 2.765661 2.167366 1.082221 1.803853 3.792045 17 S 3.602457 4.385052 4.203063 4.837940 3.969256 18 O 4.751254 5.640905 5.595566 6.200138 4.888296 19 O 3.954690 4.501933 3.311154 3.655750 4.667627 16 17 18 19 16 H 0.000000 17 S 4.817855 0.000000 18 O 6.231169 1.442824 0.000000 19 O 4.169819 1.602697 2.717036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5962681 0.9693600 0.8698319 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8671472550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000330 0.000002 0.000188 Rot= 1.000000 0.000043 -0.000042 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194463592996E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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=1.32D-02 Max=9.17D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.16D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=3.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.86D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.98D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000599963 -0.001938196 0.000755621 2 6 -0.001905837 0.001348005 0.000871976 3 6 -0.016309431 0.008212949 -0.016572067 4 6 -0.000308083 0.001027788 -0.001100749 5 6 -0.000701025 0.000580724 -0.001574106 6 6 -0.013562827 -0.001957055 -0.020468285 7 1 0.001724958 0.000627621 0.001035063 8 1 0.002033354 0.000003127 0.000581248 9 1 -0.000369693 0.000237891 -0.000289110 10 1 -0.000791252 -0.000239196 -0.001030064 11 6 0.000038438 0.000331442 0.002084625 12 1 0.000342701 -0.000067452 0.000725722 13 6 0.000495040 -0.001459462 0.002032934 14 1 -0.000244675 -0.000082179 -0.000138739 15 1 -0.000183869 0.000091869 -0.000165956 16 1 0.000416254 -0.000388176 0.000707423 17 16 0.014003578 0.016377392 0.020078530 18 8 0.001727419 -0.004833360 0.002779374 19 8 0.014194911 -0.017873733 0.009686560 ------------------------------------------------------------------- Cartesian Forces: Max 0.020468285 RMS 0.006972680 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 = 0.000009809 at pt 29 Maximum DWI gradient std dev = 0.005434372 at pt 36 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 = 0.30289 NET REACTION COORDINATE UP TO THIS POINT = 2.42469 # 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 -0.522471 -0.409850 1.751450 2 6 0 -0.097599 -1.576528 1.221982 3 6 0 0.571835 -1.467995 -0.100219 4 6 0 1.612181 -0.363459 -0.172086 5 6 0 1.102031 0.922521 0.371730 6 6 0 -0.251874 0.816349 0.990454 7 1 0 -1.126632 -0.343707 2.653314 8 1 0 -0.301923 -2.553650 1.637515 9 1 0 0.865858 -2.421379 -0.573070 10 1 0 -0.621352 1.741547 1.449133 11 6 0 1.730893 2.092547 0.204809 12 1 0 2.672706 2.195620 -0.313747 13 6 0 2.786226 -0.520033 -0.787492 14 1 0 3.122330 -1.457357 -1.207690 15 1 0 1.356613 3.030711 0.585353 16 1 0 3.503522 0.280669 -0.911940 17 16 0 -1.308555 0.411410 -0.715694 18 8 0 -2.701270 0.468274 -0.335577 19 8 0 -0.479909 -0.940451 -1.054250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349811 0.000000 3 C 2.397051 1.485980 0.000000 4 C 2.873827 2.517600 1.519040 0.000000 5 C 2.513533 2.899533 2.493674 1.486518 0.000000 6 C 1.468299 2.408997 2.662009 2.493622 1.492365 7 H 1.087541 2.151155 3.425019 3.935019 3.431603 8 H 2.158124 1.081288 2.227514 3.425695 3.956901 9 H 3.372996 2.205501 1.104074 2.225493 3.482829 10 H 2.174784 3.366829 3.758370 3.471034 2.191267 11 C 3.705636 4.223759 3.756849 2.487591 1.338764 12 H 4.611146 4.925663 4.228632 2.773746 2.134872 13 C 4.172031 3.670234 2.504896 1.334774 2.502253 14 H 4.810235 4.035524 2.780581 2.132988 3.498571 15 H 4.090012 4.873057 4.617817 3.487036 2.134224 16 H 4.876380 4.579397 3.508775 2.130600 2.797667 17 S 2.716467 3.028680 2.728890 3.070282 2.693446 18 O 3.142283 3.658730 3.810216 4.395949 3.895090 19 O 2.855748 2.394157 1.514809 2.342643 2.829597 6 7 8 9 10 6 C 0.000000 7 H 2.208174 0.000000 8 H 3.431922 2.568237 0.000000 9 H 3.765212 4.323921 2.503577 0.000000 10 H 1.096764 2.460415 4.311177 4.861179 0.000000 11 C 2.485415 4.482852 5.269927 4.661428 2.684139 12 H 3.486617 5.448541 5.933920 4.964739 3.763608 13 C 3.765244 5.213511 4.421869 2.710887 4.661419 14 H 4.624590 5.848184 4.585037 2.534511 5.595253 15 H 2.766719 4.672223 5.919702 5.595362 2.514042 16 H 4.243708 5.877007 5.386510 3.791196 4.972265 17 S 2.047313 3.457385 3.916948 3.573949 2.632107 18 O 2.806965 3.474516 4.333818 4.596836 3.021998 19 O 2.705395 3.810562 3.143197 2.058100 3.671518 11 12 13 14 15 11 C 0.000000 12 H 1.080063 0.000000 13 C 2.987300 2.759002 0.000000 14 H 4.066088 3.787551 1.080791 0.000000 15 H 1.079375 1.799404 4.066482 5.145436 0.000000 16 H 2.769882 2.171435 1.082184 1.803749 3.796556 17 S 3.593298 4.381256 4.199997 4.833952 3.956840 18 O 4.751247 5.644804 5.594068 6.195398 4.886779 19 O 3.958782 4.508022 3.303870 3.642371 4.672391 16 17 18 19 16 H 0.000000 17 S 4.817851 0.000000 18 O 6.234327 1.444776 0.000000 19 O 4.168826 1.621358 2.726800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6003985 0.9729593 0.8709536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1076118354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000378 -0.000001 0.000223 Rot= 1.000000 0.000058 -0.000034 -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) = -0.231893574045E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.40D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=7.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.27D-07 Max=3.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.21D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250701 -0.000801746 0.000209944 2 6 -0.000739112 0.001141902 0.000504349 3 6 -0.011128407 0.005217516 -0.011450219 4 6 -0.000651427 0.000833648 -0.001102730 5 6 -0.001294493 0.000507328 -0.002037900 6 6 -0.012265728 -0.002052022 -0.018172963 7 1 0.001625723 0.000622441 0.000827593 8 1 0.001831388 0.000104423 0.000518356 9 1 -0.000195739 0.000141041 -0.000162334 10 1 -0.000827836 -0.000190702 -0.001066796 11 6 -0.000179251 0.000224436 0.002432002 12 1 0.000352258 -0.000081741 0.000840694 13 6 0.000451439 -0.001565136 0.002256124 14 1 -0.000234655 -0.000100250 -0.000088936 15 1 -0.000214776 0.000078837 -0.000156464 16 1 0.000396664 -0.000400626 0.000704999 17 16 0.013399980 0.016274046 0.018229990 18 8 0.002193764 -0.005387496 0.002768252 19 8 0.007730908 -0.014565898 0.004946040 ------------------------------------------------------------------- Cartesian Forces: Max 0.018229990 RMS 0.005800532 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 = 0.000007817 at pt 33 Maximum DWI gradient std dev = 0.006694029 at pt 36 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 = 0.30251 NET REACTION COORDINATE UP TO THIS POINT = 2.72720 # 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 -0.522373 -0.410456 1.751170 2 6 0 -0.097776 -1.574818 1.222629 3 6 0 0.560018 -1.462786 -0.112666 4 6 0 1.611077 -0.362530 -0.173587 5 6 0 1.099888 0.923153 0.368675 6 6 0 -0.267134 0.813812 0.967904 7 1 0 -1.103447 -0.334108 2.666298 8 1 0 -0.275509 -2.553159 1.646418 9 1 0 0.863931 -2.420127 -0.574938 10 1 0 -0.634331 1.738933 1.432402 11 6 0 1.730473 2.092744 0.208343 12 1 0 2.678585 2.194301 -0.299627 13 6 0 2.786784 -0.522204 -0.784295 14 1 0 3.118881 -1.459243 -1.208474 15 1 0 1.352859 3.031890 0.583199 16 1 0 3.509694 0.274527 -0.900997 17 16 0 -1.302037 0.419501 -0.707211 18 8 0 -2.698876 0.462532 -0.332769 19 8 0 -0.475118 -0.953439 -1.051268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347359 0.000000 3 C 2.398510 1.492734 0.000000 4 C 2.873777 2.517784 1.522826 0.000000 5 C 2.514266 2.898878 2.493161 1.486049 0.000000 6 C 1.475630 2.408136 2.652302 2.492882 1.496589 7 H 1.086709 2.152886 3.429821 3.928663 3.422639 8 H 2.159419 1.080897 2.231904 3.416209 3.950834 9 H 3.372149 2.206960 1.105695 2.225537 3.481896 10 H 2.175781 3.363457 3.750294 3.469468 2.191923 11 C 3.704273 4.221644 3.756967 2.487669 1.338390 12 H 4.608325 4.922571 4.230551 2.773598 2.134182 13 C 4.170322 3.668300 2.508838 1.334446 2.502801 14 H 4.808136 4.033671 2.783628 2.132426 3.498506 15 H 4.090281 4.871855 4.616810 3.487333 2.134663 16 H 4.874500 4.576429 3.512878 2.130660 2.799991 17 S 2.709306 3.025200 2.713621 3.063097 2.679634 18 O 3.137208 3.651818 3.791528 4.391100 3.890347 19 O 2.854946 2.387279 1.487250 2.339168 2.831691 6 7 8 9 10 6 C 0.000000 7 H 2.213974 0.000000 8 H 3.434668 2.578726 0.000000 9 H 3.757396 4.327547 2.500089 0.000000 10 H 1.098382 2.457656 4.312380 4.855099 0.000000 11 C 2.490589 4.467914 5.260840 4.661591 2.686224 12 H 3.491367 5.430776 5.920485 4.966056 3.765992 13 C 3.765841 5.203448 4.405768 2.709854 4.661600 14 H 4.622607 5.840192 4.568254 2.531692 5.593671 15 H 2.773490 4.658614 5.913949 5.595071 2.518295 16 H 4.248299 5.863199 5.367765 3.790454 4.976161 17 S 2.008112 3.462359 3.928109 3.573850 2.600898 18 O 2.780021 3.489188 4.345605 4.589331 3.001228 19 O 2.691373 3.820820 3.142683 2.042330 3.666447 11 12 13 14 15 11 C 0.000000 12 H 1.080400 0.000000 13 C 2.989829 2.761523 0.000000 14 H 4.068373 3.790547 1.080860 0.000000 15 H 1.079400 1.799579 4.069123 5.147737 0.000000 16 H 2.775279 2.176676 1.082127 1.803673 3.802344 17 S 3.582471 4.377372 4.196571 4.829644 3.941853 18 O 4.750740 5.649532 5.591605 6.189214 4.884379 19 O 3.966167 4.518747 3.301097 3.632819 4.679298 16 17 18 19 16 H 0.000000 17 S 4.817813 0.000000 18 O 6.237353 1.446795 0.000000 19 O 4.172434 1.639249 2.732456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6043474 0.9767725 0.8720734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3309773563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000423 -0.000005 0.000278 Rot= 1.000000 0.000075 -0.000018 -0.000037 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) = -0.261606514699E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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=1.30D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.32D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=6.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.13D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.40D-08 Max=9.63D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-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 0.000192749 0.000161829 -0.000401547 2 6 0.000467821 0.001006867 0.000400982 3 6 -0.006307283 0.002406334 -0.006809840 4 6 -0.000965502 0.000558646 -0.001111326 5 6 -0.001818640 0.000423336 -0.002417258 6 6 -0.009938717 -0.001751280 -0.014555429 7 1 0.001382435 0.000568745 0.000537022 8 1 0.001489963 0.000201561 0.000453387 9 1 -0.000060226 0.000045873 -0.000060619 10 1 -0.000760182 -0.000120212 -0.000959788 11 6 -0.000402156 0.000087661 0.002719744 12 1 0.000325207 -0.000084842 0.000915799 13 6 0.000390129 -0.001599165 0.002412870 14 1 -0.000190998 -0.000118632 -0.000003119 15 1 -0.000233303 0.000052610 -0.000115027 16 1 0.000337784 -0.000381932 0.000648734 17 16 0.011761723 0.015241351 0.014669084 18 8 0.002532052 -0.005812977 0.002674796 19 8 0.001797145 -0.010885772 0.001001536 ------------------------------------------------------------------- Cartesian Forces: Max 0.015241351 RMS 0.004587073 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 = 0.000005186 at pt 33 Maximum DWI gradient std dev = 0.007461092 at pt 36 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 = 0.30205 NET REACTION COORDINATE UP TO THIS POINT = 3.02926 # 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 -0.521446 -0.409761 1.749848 2 6 0 -0.095991 -1.572785 1.223398 3 6 0 0.551654 -1.460148 -0.122076 4 6 0 1.609105 -0.361829 -0.175630 5 6 0 1.096403 0.923805 0.364183 6 6 0 -0.282328 0.811422 0.945594 7 1 0 -1.079558 -0.323212 2.677359 8 1 0 -0.248690 -2.550897 1.656673 9 1 0 0.863335 -2.420187 -0.575909 10 1 0 -0.648568 1.736959 1.414277 11 6 0 1.729576 2.092789 0.213395 12 1 0 2.685634 2.192775 -0.280496 13 6 0 2.787399 -0.525057 -0.779893 14 1 0 3.115625 -1.462099 -1.207364 15 1 0 1.347739 3.032836 0.581743 16 1 0 3.516299 0.267272 -0.888276 17 16 0 -1.294885 0.429107 -0.698955 18 8 0 -2.695453 0.454537 -0.329266 19 8 0 -0.475484 -0.965814 -1.051375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345655 0.000000 3 C 2.399783 1.497476 0.000000 4 C 2.872109 2.516157 1.525574 0.000000 5 C 2.513146 2.897071 2.493277 1.485637 0.000000 6 C 1.481650 2.407559 2.644896 2.492224 1.500522 7 H 1.085936 2.154725 3.433703 3.920453 3.411839 8 H 2.160450 1.080623 2.234778 3.405988 3.943775 9 H 3.371732 2.208144 1.106700 2.225586 3.481433 10 H 2.176504 3.360979 3.744650 3.468400 2.192907 11 C 3.700073 4.217728 3.758111 2.488172 1.337971 12 H 4.602266 4.917172 4.233534 2.774151 2.133436 13 C 4.166694 3.663993 2.511110 1.334224 2.503513 14 H 4.804249 4.029309 2.784206 2.131823 3.498507 15 H 4.087762 4.869069 4.616928 3.487933 2.135068 16 H 4.870468 4.570953 3.515702 2.130967 2.802781 17 S 2.701581 3.023303 2.704030 3.054931 2.663314 18 O 3.129861 3.643899 3.775268 4.383979 3.883201 19 O 2.856249 2.384748 1.470706 2.340351 2.836423 6 7 8 9 10 6 C 0.000000 7 H 2.218553 0.000000 8 H 3.436852 2.587417 0.000000 9 H 3.751108 4.330807 2.497619 0.000000 10 H 1.100188 2.454675 4.313278 4.850624 0.000000 11 C 2.495150 4.449653 5.249800 4.662652 2.687806 12 H 3.495744 5.408860 5.904685 4.968648 3.767881 13 C 3.766524 5.191020 4.388475 2.708348 4.662292 14 H 4.620628 5.829897 4.550473 2.527742 5.592505 15 H 2.779243 4.641814 5.906110 5.595558 2.521439 16 H 4.253086 5.846736 5.347333 3.789225 4.980747 17 S 1.968750 3.465811 3.940042 3.576525 2.567869 18 O 2.752419 3.500829 4.354680 4.581467 2.978974 19 O 2.680255 3.831619 3.146021 2.033152 3.662565 11 12 13 14 15 11 C 0.000000 12 H 1.080728 0.000000 13 C 2.993113 2.765206 0.000000 14 H 4.071476 3.795007 1.080977 0.000000 15 H 1.079430 1.799756 4.072502 5.150802 0.000000 16 H 2.781828 2.183337 1.082047 1.803629 3.809455 17 S 3.570375 4.373804 4.193091 4.825737 3.924672 18 O 4.749656 5.655081 5.587873 6.181681 4.881083 19 O 3.977057 4.534712 3.303691 3.628595 4.688329 16 17 18 19 16 H 0.000000 17 S 4.817626 0.000000 18 O 6.239665 1.448761 0.000000 19 O 4.181080 1.655724 2.732599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6077938 0.9807147 0.8732140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5278589509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000442 -0.000007 0.000361 Rot= 1.000000 0.000084 0.000010 -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) = -0.284196170917E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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=1.30D-02 Max=9.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.47D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.71D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-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 0.000627717 0.000783972 -0.000825249 2 6 0.001436713 0.000954825 0.000431854 3 6 -0.003352379 0.000657981 -0.003912495 4 6 -0.001206165 0.000260850 -0.001186547 5 6 -0.001985090 0.000337167 -0.002551906 6 6 -0.006899529 -0.001030559 -0.010088482 7 1 0.001030332 0.000464174 0.000255351 8 1 0.001102447 0.000256763 0.000379758 9 1 -0.000017917 -0.000012741 -0.000025817 10 1 -0.000575187 -0.000040954 -0.000704594 11 6 -0.000535692 -0.000020312 0.002860183 12 1 0.000252012 -0.000067771 0.000907761 13 6 0.000312962 -0.001556032 0.002475956 14 1 -0.000117402 -0.000135192 0.000106050 15 1 -0.000224858 0.000017355 -0.000033432 16 1 0.000250793 -0.000331804 0.000554121 17 16 0.009193985 0.013198574 0.009745875 18 8 0.002619381 -0.006023732 0.002467384 19 8 -0.001912122 -0.007712566 -0.000855774 ------------------------------------------------------------------- Cartesian Forces: Max 0.013198574 RMS 0.003466063 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 = 0.000003200 at pt 33 Maximum DWI gradient std dev = 0.007803588 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30196 NET REACTION COORDINATE UP TO THIS POINT = 3.33122 # 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 -0.519270 -0.407673 1.747530 2 6 0 -0.091743 -1.570144 1.224434 3 6 0 0.545200 -1.459426 -0.129819 4 6 0 1.605917 -0.361496 -0.178710 5 6 0 1.091842 0.924459 0.358197 6 6 0 -0.295492 0.810190 0.926105 7 1 0 -1.057211 -0.311962 2.685252 8 1 0 -0.222480 -2.546625 1.668004 9 1 0 0.862404 -2.421259 -0.577210 10 1 0 -0.661408 1.736299 1.398056 11 6 0 1.728257 2.092735 0.220396 12 1 0 2.693258 2.191693 -0.256577 13 6 0 2.788071 -0.528805 -0.773866 14 1 0 3.113489 -1.466369 -1.202688 15 1 0 1.341503 3.033148 0.582765 16 1 0 3.522817 0.259107 -0.873743 17 16 0 -1.287705 0.439968 -0.692410 18 8 0 -2.690930 0.443453 -0.325003 19 8 0 -0.480716 -0.977530 -1.053190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344526 0.000000 3 C 2.400775 1.500652 0.000000 4 C 2.868615 2.512309 1.527404 0.000000 5 C 2.510080 2.893835 2.493969 1.485335 0.000000 6 C 1.485935 2.407593 2.640624 2.491750 1.503420 7 H 1.085293 2.156186 3.436425 3.911135 3.400345 8 H 2.160908 1.080444 2.236850 3.395317 3.935918 9 H 3.371643 2.209234 1.107204 2.225812 3.481588 10 H 2.176913 3.359647 3.742053 3.468097 2.194146 11 C 3.692636 4.211553 3.760335 2.489478 1.337492 12 H 4.592764 4.909282 4.238029 2.776175 2.132690 13 C 4.160603 3.656627 2.512235 1.334051 2.504144 14 H 4.798079 4.021840 2.783380 2.131208 3.498496 15 H 4.081471 4.863768 4.617910 3.489035 2.135259 16 H 4.863552 4.562187 3.517525 2.131367 2.805354 17 S 2.694865 3.024098 2.698842 3.046192 2.645893 18 O 3.120243 3.634708 3.759199 4.374041 3.873950 19 O 2.858366 2.385385 1.461965 2.344835 2.842976 6 7 8 9 10 6 C 0.000000 7 H 2.221269 0.000000 8 H 3.438596 2.593316 0.000000 9 H 3.747392 4.333326 2.496733 0.000000 10 H 1.101957 2.451307 4.313811 4.848605 0.000000 11 C 2.497701 4.429098 5.236850 4.664978 2.687830 12 H 3.498559 5.384112 5.887036 4.973346 3.768153 13 C 3.767117 5.176747 4.370096 2.707074 4.663351 14 H 4.619050 5.817513 4.531722 2.523969 5.592029 15 H 2.781938 4.622125 5.895562 5.596931 2.521541 16 H 4.257068 5.828312 5.325397 3.788151 4.985068 17 S 1.934204 3.468015 3.952973 3.580903 2.538261 18 O 2.727250 3.507324 4.359574 4.571254 2.959618 19 O 2.673548 3.840738 3.151768 2.028518 3.661437 11 12 13 14 15 11 C 0.000000 12 H 1.080982 0.000000 13 C 2.997371 2.770864 0.000000 14 H 4.075691 3.801729 1.081116 0.000000 15 H 1.079475 1.799939 4.076827 5.154942 0.000000 16 H 2.789225 2.191792 1.081957 1.803614 3.817702 17 S 3.558213 4.371105 4.190121 4.823382 3.906839 18 O 4.748347 5.661316 5.582671 6.173251 4.877610 19 O 3.991004 4.555511 3.311246 3.630375 4.699188 16 17 18 19 16 H 0.000000 17 S 4.817335 0.000000 18 O 6.240652 1.450530 0.000000 19 O 4.194013 1.670537 2.726626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6104126 0.9846499 0.8744180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7002512798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000438 -0.000002 0.000482 Rot= 1.000000 0.000075 0.000045 -0.000026 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) = -0.300695298388E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=9.38D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.59D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.21D-08 Max=8.30D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000954470 0.001028670 -0.000859934 2 6 0.001908027 0.000949601 0.000396160 3 6 -0.002113786 0.000001325 -0.002530322 4 6 -0.001314472 0.000051584 -0.001332753 5 6 -0.001621592 0.000280849 -0.002298381 6 6 -0.003860149 -0.000154934 -0.005759635 7 1 0.000667933 0.000325822 0.000073737 8 1 0.000766033 0.000260045 0.000280474 9 1 -0.000053259 -0.000029007 -0.000050197 10 1 -0.000329732 0.000022948 -0.000394671 11 6 -0.000459454 -0.000044925 0.002773155 12 1 0.000146834 -0.000027634 0.000783430 13 6 0.000233471 -0.001460251 0.002418316 14 1 -0.000037369 -0.000145971 0.000204434 15 1 -0.000177008 -0.000016354 0.000082799 16 1 0.000162963 -0.000267161 0.000455209 17 16 0.006156370 0.010322374 0.004631634 18 8 0.002411614 -0.005931923 0.002078889 19 8 -0.003440894 -0.005165057 -0.000952345 ------------------------------------------------------------------- Cartesian Forces: Max 0.010322374 RMS 0.002467592 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 = 0.000002031 at pt 33 Maximum DWI gradient std dev = 0.008996605 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30170 NET REACTION COORDINATE UP TO THIS POINT = 3.63292 # 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 -0.515425 -0.404262 1.744891 2 6 0 -0.085135 -1.566581 1.225526 3 6 0 0.538828 -1.459421 -0.137336 4 6 0 1.601299 -0.361443 -0.183478 5 6 0 1.087295 0.925202 0.351314 6 6 0 -0.304719 0.811031 0.911716 7 1 0 -1.037839 -0.301721 2.690120 8 1 0 -0.197394 -2.540580 1.679183 9 1 0 0.859048 -2.422551 -0.580418 10 1 0 -0.670022 1.737484 1.386692 11 6 0 1.727146 2.092818 0.229564 12 1 0 2.700425 2.192222 -0.230379 13 6 0 2.788883 -0.533736 -0.765846 14 1 0 3.113322 -1.472546 -1.192992 15 1 0 1.335576 3.032401 0.589141 16 1 0 3.529048 0.250059 -0.856954 17 16 0 -1.281415 0.451300 -0.689060 18 8 0 -2.685561 0.428504 -0.320240 19 8 0 -0.490205 -0.988104 -1.055023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343829 0.000000 3 C 2.401580 1.502733 0.000000 4 C 2.863732 2.506334 1.528570 0.000000 5 C 2.505643 2.889260 2.495199 1.485146 0.000000 6 C 1.488461 2.408264 2.639514 2.491395 1.504922 7 H 1.084845 2.156978 3.438118 3.902074 3.389919 8 H 2.160860 1.080315 2.238452 3.384293 3.927507 9 H 3.371903 2.210339 1.107467 2.226356 3.482480 10 H 2.176990 3.359303 3.742216 3.468404 2.195444 11 C 3.682493 4.203273 3.763657 2.491955 1.336996 12 H 4.580952 4.899757 4.244485 2.780555 2.132111 13 C 4.151990 3.645862 2.512899 1.333864 2.504385 14 H 4.789592 4.011010 2.782552 2.130700 3.498408 15 H 4.070948 4.855311 4.619419 3.490806 2.135063 16 H 4.853401 4.549641 3.518748 2.131601 2.806758 17 S 2.691253 3.027964 2.696023 3.037467 2.630162 18 O 3.109301 3.623806 3.740909 4.361180 3.864213 19 O 2.860250 2.387388 1.457120 2.350890 2.850795 6 7 8 9 10 6 C 0.000000 7 H 2.222251 0.000000 8 H 3.440032 2.596312 0.000000 9 H 3.746581 4.335034 2.497158 0.000000 10 H 1.103342 2.447973 4.314019 4.849069 0.000000 11 C 2.497355 4.408321 5.222416 4.668856 2.685446 12 H 3.498995 5.359449 5.868833 4.980896 3.765849 13 C 3.767358 5.161524 4.350108 2.706708 4.664320 14 H 4.618173 5.803579 4.511199 2.521806 5.592205 15 H 2.780127 4.600389 5.881863 5.599236 2.517006 16 H 4.259185 5.808843 5.301512 3.787904 4.987842 17 S 1.909405 3.470623 3.966739 3.585025 2.517304 18 O 2.707850 3.508630 4.359373 4.556364 2.947787 19 O 2.671958 3.846703 3.157816 2.025678 3.663760 11 12 13 14 15 11 C 0.000000 12 H 1.081065 0.000000 13 C 3.002817 2.779460 0.000000 14 H 4.081295 3.811514 1.081240 0.000000 15 H 1.079555 1.800091 4.082330 5.160516 0.000000 16 H 2.796987 2.202546 1.081887 1.803641 3.826740 17 S 3.548224 4.369926 4.188498 4.823779 3.891596 18 O 4.748074 5.668124 5.576200 6.164635 4.876146 19 O 4.007354 4.579807 3.323024 3.638560 4.711816 16 17 18 19 16 H 0.000000 17 S 4.817598 0.000000 18 O 6.240294 1.451955 0.000000 19 O 4.210306 1.682803 2.714088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119921 0.9882289 0.8756190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8456824045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000431 0.000005 0.000630 Rot= 1.000000 0.000041 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) = -0.312376785274E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.25D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.40D-09 Max=1.64D-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 0.001120382 0.000998456 -0.000572307 2 6 0.001814533 0.000919117 0.000237134 3 6 -0.001625914 -0.000012429 -0.001828461 4 6 -0.001197972 0.000004787 -0.001422251 5 6 -0.000908346 0.000297377 -0.001709127 6 6 -0.001633640 0.000444920 -0.002708912 7 1 0.000400415 0.000198662 0.000012898 8 1 0.000507818 0.000223131 0.000167375 9 1 -0.000099476 -0.000016432 -0.000083580 10 1 -0.000129390 0.000051950 -0.000169145 11 6 -0.000138656 -0.000006863 0.002454450 12 1 0.000062327 0.000016704 0.000562981 13 6 0.000178830 -0.001330477 0.002215344 14 1 0.000014017 -0.000143682 0.000252630 15 1 -0.000093443 -0.000036163 0.000197183 16 1 0.000101295 -0.000213424 0.000373257 17 16 0.003354341 0.007141678 0.000977364 18 8 0.001939139 -0.005459595 0.001503218 19 8 -0.003666259 -0.003077718 -0.000460050 ------------------------------------------------------------------- Cartesian Forces: Max 0.007141678 RMS 0.001708723 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 = 0.000000964 at pt 33 Maximum DWI gradient std dev = 0.009965491 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30114 NET REACTION COORDINATE UP TO THIS POINT = 3.93406 # 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 -0.509800 -0.399796 1.742868 2 6 0 -0.077402 -1.562071 1.226162 3 6 0 0.531862 -1.458852 -0.145071 4 6 0 1.595784 -0.361230 -0.189940 5 6 0 1.084239 0.926338 0.344757 6 6 0 -0.309487 0.813856 0.902494 7 1 0 -1.020907 -0.293121 2.693513 8 1 0 -0.174873 -2.533580 1.688218 9 1 0 0.852603 -2.422976 -0.586078 10 1 0 -0.673752 1.740362 1.380012 11 6 0 1.727600 2.093237 0.240416 12 1 0 2.706659 2.194774 -0.206364 13 6 0 2.790025 -0.539917 -0.756072 14 1 0 3.114888 -1.480693 -1.178766 15 1 0 1.332814 3.030566 0.602751 16 1 0 3.535469 0.239854 -0.837864 17 16 0 -1.277049 0.461641 -0.688965 18 8 0 -2.680303 0.410047 -0.315784 19 8 0 -0.502741 -0.996314 -1.056089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343442 0.000000 3 C 2.402285 1.504041 0.000000 4 C 2.858448 2.499384 1.529287 0.000000 5 C 2.500862 2.884175 2.496834 1.485062 0.000000 6 C 1.489734 2.409078 2.640164 2.490843 1.505388 7 H 1.084590 2.157210 3.439125 3.894357 3.381623 8 H 2.160601 1.080197 2.239523 3.373694 3.919347 9 H 3.372446 2.211399 1.107654 2.227115 3.483965 10 H 2.176884 3.359370 3.743575 3.468751 2.196570 11 C 3.671313 4.194164 3.767722 2.495394 1.336583 12 H 4.569126 4.890503 4.252350 2.787018 2.131880 13 C 4.141640 3.632656 2.513376 1.333658 2.504283 14 H 4.779399 3.997627 2.782270 2.130411 3.498350 15 H 4.057399 4.844551 4.621216 3.493106 2.134509 16 H 4.840820 4.534311 3.519548 2.131545 2.806846 17 S 2.691572 3.033525 2.693747 3.029738 2.619199 18 O 3.099190 3.611363 3.720206 4.346910 3.856766 19 O 2.861825 2.389491 1.454063 2.357404 2.859626 6 7 8 9 10 6 C 0.000000 7 H 2.222446 0.000000 8 H 3.441048 2.597315 0.000000 9 H 3.747451 4.336132 2.498072 0.000000 10 H 1.104140 2.445579 4.313983 4.850635 0.000000 11 C 2.494972 4.389383 5.207972 4.673852 2.681360 12 H 3.497662 5.337945 5.852350 4.990523 3.761683 13 C 3.767030 5.146236 4.328956 2.707103 4.664791 14 H 4.617678 5.788754 4.488952 2.521330 5.592525 15 H 2.775032 4.578011 5.866096 5.602235 2.508997 16 H 4.259344 5.789236 5.276330 3.788381 4.988791 17 S 1.895514 3.475116 3.979590 3.587063 2.505945 18 O 2.695929 3.507692 4.354095 4.536574 2.944777 19 O 2.673969 3.849999 3.162579 2.023174 3.667864 11 12 13 14 15 11 C 0.000000 12 H 1.080962 0.000000 13 C 3.009192 2.790639 0.000000 14 H 4.087985 3.823778 1.081326 0.000000 15 H 1.079689 1.800185 4.088792 5.167306 0.000000 16 H 2.804659 2.215272 1.081860 1.803714 3.836032 17 S 3.543130 4.371108 4.189118 4.827181 3.883207 18 O 4.751010 5.675965 5.569629 6.156612 4.880157 19 O 4.025005 4.604924 3.337756 3.651974 4.726180 16 17 18 19 16 H 0.000000 17 S 4.819927 0.000000 18 O 6.239981 1.452945 0.000000 19 O 4.228815 1.691143 2.695863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6129060 0.9908847 0.8765485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9544953127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000442 0.000010 0.000736 Rot= 1.000000 0.000000 0.000102 0.000017 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) = -0.320741710796E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.25D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.23D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.62D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001118783 0.000874337 -0.000264787 2 6 0.001367779 0.000827430 0.000034777 3 6 -0.001286057 0.000184055 -0.001366295 4 6 -0.000862766 0.000072453 -0.001302862 5 6 -0.000282887 0.000362910 -0.001101699 6 6 -0.000511892 0.000615560 -0.001271610 7 1 0.000263046 0.000124329 0.000013750 8 1 0.000318487 0.000165306 0.000077005 9 1 -0.000110466 0.000005880 -0.000091099 10 1 -0.000030745 0.000054330 -0.000076021 11 6 0.000280086 0.000010254 0.002015788 12 1 0.000045571 0.000032488 0.000348623 13 6 0.000149369 -0.001164671 0.001893114 14 1 0.000020768 -0.000125855 0.000240015 15 1 -0.000002875 -0.000043673 0.000247389 16 1 0.000070335 -0.000182321 0.000305775 17 16 0.001300301 0.004400044 -0.000446710 18 8 0.001304685 -0.004651369 0.000903392 19 8 -0.003151522 -0.001561485 -0.000158545 ------------------------------------------------------------------- Cartesian Forces: Max 0.004651369 RMS 0.001198504 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 = 0.000000328 at pt 26 Maximum DWI gradient std dev = 0.010254711 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30155 NET REACTION COORDINATE UP TO THIS POINT = 4.23560 # 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 -0.502657 -0.394389 1.741626 2 6 0 -0.070070 -1.556763 1.225855 3 6 0 0.524615 -1.456969 -0.153006 4 6 0 1.590419 -0.360422 -0.197192 5 6 0 1.083182 0.928201 0.339073 6 6 0 -0.311178 0.817932 0.895975 7 1 0 -1.004102 -0.285048 2.696935 8 1 0 -0.156130 -2.526282 1.694067 9 1 0 0.844353 -2.421896 -0.593414 10 1 0 -0.674405 1.744482 1.375053 11 6 0 1.730978 2.093760 0.252281 12 1 0 2.713558 2.197691 -0.185782 13 6 0 2.791686 -0.547195 -0.745108 14 1 0 3.116842 -1.490495 -1.162054 15 1 0 1.335539 3.028131 0.621953 16 1 0 3.542969 0.227937 -0.816943 17 16 0 -1.275229 0.469998 -0.690395 18 8 0 -2.676436 0.389205 -0.312233 19 8 0 -0.516245 -1.001580 -1.056884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343229 0.000000 3 C 2.402913 1.504947 0.000000 4 C 2.853268 2.492693 1.529806 0.000000 5 C 2.496254 2.879483 2.498635 1.485066 0.000000 6 C 1.490474 2.409591 2.640849 2.489901 1.505503 7 H 1.084444 2.157256 3.439846 3.887569 3.374646 8 H 2.160395 1.080090 2.240206 3.364260 3.912206 9 H 3.373074 2.212320 1.107825 2.227842 3.485645 10 H 2.176843 3.359420 3.744583 3.468718 2.197426 11 C 3.660350 4.185444 3.771902 2.498958 1.336301 12 H 4.558269 4.882339 4.260174 2.793835 2.131948 13 C 4.130361 3.618503 2.513540 1.333468 2.504242 14 H 4.767974 3.982827 2.781896 2.130256 3.498464 15 H 4.043053 4.833393 4.623232 3.495462 2.133872 16 H 4.827075 4.517990 3.519969 2.131363 2.806653 17 S 2.694208 3.038451 2.690990 3.024035 2.613782 18 O 3.091548 3.598006 3.698708 4.333731 3.853497 19 O 2.863656 2.391275 1.451814 2.363935 2.868957 6 7 8 9 10 6 C 0.000000 7 H 2.222648 0.000000 8 H 3.441621 2.597678 0.000000 9 H 3.748335 4.336969 2.498886 0.000000 10 H 1.104511 2.444394 4.313908 4.851824 0.000000 11 C 2.492486 4.372153 5.194681 4.678937 2.677402 12 H 3.496136 5.319309 5.838224 5.000067 3.757645 13 C 3.766230 5.130729 4.307665 2.707327 4.664831 14 H 4.616887 5.772961 4.465718 2.520926 5.592454 15 H 2.769792 4.555943 5.850299 5.605459 2.500957 16 H 4.258713 5.769432 5.251117 3.788682 4.989088 17 S 1.888656 3.481035 3.989453 3.586793 2.500275 18 O 2.690356 3.508048 4.344794 4.514123 2.948192 19 O 2.677001 3.852607 3.165775 2.020725 3.671538 11 12 13 14 15 11 C 0.000000 12 H 1.080816 0.000000 13 C 3.015713 2.802383 0.000000 14 H 4.094856 3.836465 1.081382 0.000000 15 H 1.079851 1.800278 4.095384 5.174331 0.000000 16 H 2.812090 2.228502 1.081858 1.803800 3.845030 17 S 3.544365 4.376070 4.192550 4.832835 3.883608 18 O 4.759147 5.686708 5.564582 6.149597 4.892093 19 O 4.042902 4.628799 3.353516 3.667345 4.741958 16 17 18 19 16 H 0.000000 17 S 4.825935 0.000000 18 O 6.241934 1.453586 0.000000 19 O 4.248117 1.695852 2.674923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6141578 0.9922697 0.8768856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0252763829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000495 0.000007 0.000769 Rot= 1.000000 -0.000026 0.000111 0.000054 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) = -0.326833153861E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.53D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-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 0.000979910 0.000760718 -0.000120101 2 6 0.000872253 0.000706290 -0.000128002 3 6 -0.000931359 0.000316178 -0.001012098 4 6 -0.000467030 0.000133134 -0.001007618 5 6 0.000060896 0.000405379 -0.000697651 6 6 -0.000091952 0.000580176 -0.000752231 7 1 0.000199377 0.000091870 0.000013094 8 1 0.000186376 0.000113878 0.000022574 9 1 -0.000090004 0.000020916 -0.000076412 10 1 0.000001775 0.000051188 -0.000052143 11 6 0.000611763 -0.000044884 0.001571836 12 1 0.000063562 0.000013293 0.000220384 13 6 0.000124253 -0.000959347 0.001523323 14 1 0.000007022 -0.000101148 0.000195117 15 1 0.000063864 -0.000048759 0.000218132 16 1 0.000049435 -0.000161432 0.000241353 17 16 -0.000059645 0.002439005 -0.000494861 18 8 0.000669375 -0.003687189 0.000482843 19 8 -0.002249872 -0.000629267 -0.000147536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003687189 RMS 0.000838261 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 = 0.000000161 at pt 25 Maximum DWI gradient std dev = 0.012409313 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30199 NET REACTION COORDINATE UP TO THIS POINT = 4.53760 # 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 -0.494588 -0.387875 1.740536 2 6 0 -0.064028 -1.550668 1.224330 3 6 0 0.517798 -1.453807 -0.160998 4 6 0 1.586087 -0.359043 -0.204144 5 6 0 1.083807 0.930807 0.333988 6 6 0 -0.311261 0.822987 0.889971 7 1 0 -0.986417 -0.276191 2.700432 8 1 0 -0.141639 -2.518693 1.696894 9 1 0 0.835964 -2.419471 -0.601316 10 1 0 -0.673459 1.749866 1.369560 11 6 0 1.738066 2.093739 0.264756 12 1 0 2.723540 2.198411 -0.166338 13 6 0 2.794013 -0.555302 -0.733403 14 1 0 3.118423 -1.501542 -1.144346 15 1 0 1.344443 3.025510 0.643165 16 1 0 3.551833 0.214302 -0.795142 17 16 0 -1.276425 0.476082 -0.691736 18 8 0 -2.674990 0.366971 -0.309263 19 8 0 -0.528399 -1.003878 -1.058426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343108 0.000000 3 C 2.403533 1.505668 0.000000 4 C 2.848125 2.486641 1.530232 0.000000 5 C 2.491712 2.875404 2.500352 1.485120 0.000000 6 C 1.491058 2.409804 2.641149 2.488817 1.505642 7 H 1.084329 2.157307 3.440527 3.880876 3.367897 8 H 2.160292 1.080006 2.240670 3.356049 3.906185 9 H 3.373726 2.213094 1.107979 2.228407 3.487203 10 H 2.177052 3.359468 3.745027 3.468369 2.198010 11 C 3.649805 4.177323 3.775633 2.501820 1.336136 12 H 4.547680 4.874431 4.266617 2.799249 2.132105 13 C 4.118653 3.604423 2.513188 1.333311 2.504526 14 H 4.755697 3.967497 2.780738 2.130103 3.498779 15 H 4.029573 4.823168 4.625398 3.497360 2.133379 16 H 4.813086 4.501981 3.519956 2.131234 2.807038 17 S 2.696968 3.041206 2.688009 3.021449 2.613346 18 O 3.086360 3.584183 3.678466 4.323762 3.854897 19 O 2.866146 2.392821 1.449946 2.369950 2.877678 6 7 8 9 10 6 C 0.000000 7 H 2.223015 0.000000 8 H 3.441906 2.597991 0.000000 9 H 3.748813 4.337772 2.499464 0.000000 10 H 1.104671 2.444191 4.313998 4.852431 0.000000 11 C 2.491073 4.355673 5.182551 4.683261 2.674750 12 H 3.495368 5.301491 5.825114 5.007693 3.754967 13 C 3.765335 5.114761 4.287108 2.706756 4.664720 14 H 4.615692 5.756172 4.442437 2.519345 5.591936 15 H 2.766475 4.535029 5.835835 5.608486 2.495365 16 H 4.258356 5.749377 5.226972 3.788176 4.989687 17 S 1.885121 3.486664 3.995244 3.585330 2.497005 18 O 2.689484 3.510442 4.332389 4.491809 2.955837 19 O 2.679708 3.855947 3.167970 2.018500 3.674135 11 12 13 14 15 11 C 0.000000 12 H 1.080721 0.000000 13 C 3.021385 2.812377 0.000000 14 H 4.100853 3.847347 1.081428 0.000000 15 H 1.079968 1.800360 4.101026 5.180386 0.000000 16 H 2.818761 2.240122 1.081847 1.803859 3.852815 17 S 3.552301 4.386591 4.199280 4.840511 3.892364 18 O 4.773498 5.702519 5.562416 6.144293 4.912310 19 O 4.059915 4.650332 3.368276 3.681626 4.758038 16 17 18 19 16 H 0.000000 17 S 4.836454 0.000000 18 O 6.247615 1.454020 0.000000 19 O 4.266331 1.698319 2.654868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6166949 0.9922409 0.8763849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0604384838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000583 -0.000002 0.000754 Rot= 1.000000 -0.000031 0.000117 0.000097 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) = -0.331231119279E-01 A.U. after 13 cycles NFock= 12 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=1.27D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000740724 0.000655371 -0.000108712 2 6 0.000479622 0.000588071 -0.000207633 3 6 -0.000588621 0.000329579 -0.000712652 4 6 -0.000136882 0.000128015 -0.000677939 5 6 0.000207176 0.000389751 -0.000464086 6 6 0.000031779 0.000503054 -0.000559415 7 1 0.000149808 0.000073940 -0.000000747 8 1 0.000098911 0.000078116 -0.000002654 9 1 -0.000061159 0.000023759 -0.000054801 10 1 0.000011002 0.000047408 -0.000047279 11 6 0.000760672 -0.000155871 0.001168781 12 1 0.000075297 -0.000018893 0.000157929 13 6 0.000105319 -0.000730674 0.001161232 14 1 -0.000002287 -0.000074639 0.000146952 15 1 0.000092924 -0.000048381 0.000155321 16 1 0.000028019 -0.000135711 0.000177896 17 16 -0.000880464 0.001178649 -0.000202518 18 8 0.000196650 -0.002747015 0.000326841 19 8 -0.001308489 -0.000084530 -0.000256516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002747015 RMS 0.000589204 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 = 0.000000103 at pt 24 Maximum DWI gradient std dev = 0.017077217 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30181 NET REACTION COORDINATE UP TO THIS POINT = 4.83941 # 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 -0.486855 -0.380202 1.738776 2 6 0 -0.059811 -1.543818 1.221662 3 6 0 0.512144 -1.449827 -0.168590 4 6 0 1.583445 -0.357549 -0.209923 5 6 0 1.085706 0.933710 0.329241 6 6 0 -0.310616 0.828941 0.883345 7 1 0 -0.969587 -0.266057 2.702864 8 1 0 -0.131729 -2.510647 1.697434 9 1 0 0.828440 -2.416314 -0.608748 10 1 0 -0.671506 1.756645 1.362469 11 6 0 1.748685 2.092496 0.277308 12 1 0 2.737569 2.195237 -0.146311 13 6 0 2.797181 -0.563705 -0.721525 14 1 0 3.120027 -1.513053 -1.126590 15 1 0 1.358690 3.022742 0.663270 16 1 0 3.561551 0.200034 -0.773967 17 16 0 -1.280842 0.479862 -0.692433 18 8 0 -2.676209 0.344407 -0.305478 19 8 0 -0.537174 -1.003052 -1.061514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343047 0.000000 3 C 2.404192 1.506243 0.000000 4 C 2.843252 2.481322 1.530511 0.000000 5 C 2.487188 2.871719 2.501611 1.485191 0.000000 6 C 1.491593 2.409844 2.641266 2.488064 1.505896 7 H 1.084216 2.157388 3.441233 3.874361 3.361214 8 H 2.160235 1.079949 2.240973 3.348979 3.900986 9 H 3.374406 2.213739 1.108097 2.228812 3.488362 10 H 2.177572 3.359621 3.745214 3.468001 2.198312 11 C 3.639748 4.169562 3.778348 2.503482 1.336048 12 H 4.536888 4.865924 4.270773 2.802279 2.132194 13 C 4.107511 3.591518 2.512437 1.333189 2.505097 14 H 4.743761 3.953050 2.778995 2.129918 3.499222 15 H 4.017808 4.814293 4.627365 3.498478 2.133108 16 H 4.800015 4.487518 3.519574 2.131185 2.808052 17 S 2.698314 3.041374 2.685685 3.022947 2.617316 18 O 3.081769 3.569746 3.661094 4.318162 3.860330 19 O 2.869163 2.394409 1.448443 2.374638 2.884265 6 7 8 9 10 6 C 0.000000 7 H 2.223491 0.000000 8 H 3.442033 2.598283 0.000000 9 H 3.749063 4.338580 2.499860 0.000000 10 H 1.104733 2.444757 4.314318 4.852743 0.000000 11 C 2.490898 4.339942 5.171232 4.686290 2.673517 12 H 3.495481 5.283822 5.811851 5.012487 3.753741 13 C 3.764768 5.099370 4.268543 2.705701 4.664637 14 H 4.614552 5.739744 4.420885 2.517024 5.591248 15 H 2.765461 4.516306 5.823164 5.610929 2.492704 16 H 4.258625 5.730341 5.205375 3.787145 4.990608 17 S 1.883155 3.490174 3.996882 3.583839 2.494812 18 O 2.691487 3.512170 4.317101 4.471701 2.965686 19 O 2.681419 3.860140 3.170019 2.016732 3.675549 11 12 13 14 15 11 C 0.000000 12 H 1.080694 0.000000 13 C 3.025296 2.818899 0.000000 14 H 4.105057 3.854690 1.081466 0.000000 15 H 1.080009 1.800415 4.104817 5.184529 0.000000 16 H 2.823664 2.248052 1.081808 1.803871 3.858229 17 S 3.566374 4.403225 4.209530 4.850551 3.907851 18 O 4.793240 5.723627 5.563790 6.141721 4.938862 19 O 4.074312 4.668040 3.380317 3.693163 4.772442 16 17 18 19 16 H 0.000000 17 S 4.851156 0.000000 18 O 6.256994 1.454350 0.000000 19 O 4.281314 1.699498 2.638694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6210889 0.9908283 0.8750046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0672473737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000654 -0.000008 0.000693 Rot= 1.000000 -0.000021 0.000125 0.000138 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) = -0.334390190654E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-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=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000458335 0.000543020 -0.000147410 2 6 0.000206306 0.000475966 -0.000211756 3 6 -0.000323376 0.000278953 -0.000466675 4 6 0.000071444 0.000078385 -0.000406572 5 6 0.000255289 0.000330201 -0.000317257 6 6 0.000053371 0.000415088 -0.000466308 7 1 0.000097236 0.000059400 -0.000015356 8 1 0.000044085 0.000054158 -0.000009663 9 1 -0.000038660 0.000019660 -0.000035316 10 1 0.000012948 0.000041359 -0.000045869 11 6 0.000724650 -0.000253775 0.000825130 12 1 0.000065595 -0.000042073 0.000120803 13 6 0.000101442 -0.000516193 0.000841214 14 1 -0.000002883 -0.000049671 0.000105981 15 1 0.000090515 -0.000042061 0.000098777 16 1 0.000012661 -0.000102869 0.000122533 17 16 -0.001214054 0.000457435 -0.000026465 18 8 -0.000028759 -0.001960301 0.000383989 19 8 -0.000586146 0.000213319 -0.000349782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001960301 RMS 0.000431867 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022814502 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30162 NET REACTION COORDINATE UP TO THIS POINT = 5.14103 # 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 -0.481043 -0.371680 1.735770 2 6 0 -0.057901 -1.536471 1.218145 3 6 0 0.507957 -1.445547 -0.175278 4 6 0 1.582714 -0.356453 -0.214067 5 6 0 1.088517 0.936338 0.324846 6 6 0 -0.309702 0.835505 0.875722 7 1 0 -0.956585 -0.254877 2.702980 8 1 0 -0.126737 -2.502245 1.696441 9 1 0 0.822044 -2.413051 -0.614954 10 1 0 -0.668897 1.764590 1.353484 11 6 0 1.761484 2.089908 0.289153 12 1 0 2.754391 2.188437 -0.126021 13 6 0 2.801215 -0.571778 -0.710100 14 1 0 3.122308 -1.524063 -1.109680 15 1 0 1.375951 3.019767 0.680457 16 1 0 3.571382 0.186540 -0.754677 17 16 0 -1.287818 0.481632 -0.692755 18 8 0 -2.679099 0.322460 -0.298974 19 8 0 -0.541672 -0.999261 -1.066427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343027 0.000000 3 C 2.404872 1.506682 0.000000 4 C 2.839223 2.476953 1.530599 0.000000 5 C 2.482970 2.868283 2.502109 1.485250 0.000000 6 C 1.492091 2.409757 2.641280 2.487899 1.506204 7 H 1.084103 2.157510 3.441939 3.868788 3.355139 8 H 2.160182 1.079918 2.241156 3.343155 3.896405 9 H 3.375075 2.214260 1.108165 2.229108 3.488931 10 H 2.178322 3.359857 3.745274 3.467822 2.198318 11 C 3.630571 4.162189 3.779744 2.503971 1.335995 12 H 4.526422 4.857028 4.272556 2.803042 2.132175 13 C 4.098235 3.580964 2.511680 1.333100 2.505765 14 H 4.733783 3.941149 2.777428 2.129738 3.499677 15 H 4.007995 4.806698 4.628685 3.498826 2.133015 16 H 4.789163 4.475767 3.519089 2.131173 2.809303 17 S 2.697547 3.039239 2.684512 3.028446 2.624736 18 O 3.074649 3.553583 3.646707 4.316385 3.867936 19 O 2.872253 2.396226 1.447424 2.377548 2.887854 6 7 8 9 10 6 C 0.000000 7 H 2.224019 0.000000 8 H 3.442039 2.598544 0.000000 9 H 3.749143 4.339345 2.500138 0.000000 10 H 1.104752 2.445844 4.314793 4.852869 0.000000 11 C 2.491467 4.325792 5.160786 4.687920 2.673085 12 H 3.496081 5.267293 5.798687 5.014650 3.753329 13 C 3.764715 5.086314 4.253356 2.704895 4.664618 14 H 4.613900 5.725781 4.403118 2.515207 5.590675 15 H 2.765964 4.500513 5.812307 5.612523 2.491955 16 H 4.259363 5.714256 5.187834 3.786325 4.991448 17 S 1.882035 3.490440 3.994983 3.582842 2.493218 18 O 2.693913 3.508860 4.298278 4.454308 2.975109 19 O 2.681812 3.864542 3.172471 2.015527 3.675735 11 12 13 14 15 11 C 0.000000 12 H 1.080713 0.000000 13 C 3.027229 2.821724 0.000000 14 H 4.107233 3.858187 1.081486 0.000000 15 H 1.079996 1.800448 4.106606 5.186592 0.000000 16 H 2.826326 2.251727 1.081754 1.803845 3.860920 17 S 3.584542 4.424232 4.222578 4.862700 3.927278 18 O 4.815449 5.747573 5.567991 6.141922 4.967714 19 O 4.084739 4.680792 3.388894 3.701626 4.783458 16 17 18 19 16 H 0.000000 17 S 4.868546 0.000000 18 O 6.268545 1.454669 0.000000 19 O 4.291914 1.699826 2.627646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6272880 0.9884509 0.8730224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0625705689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000650 -0.000003 0.000586 Rot= 1.000000 -0.000001 0.000135 0.000164 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) = -0.336689019068E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.06D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214618 0.000426025 -0.000177306 2 6 0.000027528 0.000367617 -0.000185730 3 6 -0.000162071 0.000213594 -0.000293713 4 6 0.000152867 0.000028380 -0.000218019 5 6 0.000249566 0.000257969 -0.000214136 6 6 0.000048514 0.000327882 -0.000392188 7 1 0.000049773 0.000046119 -0.000020450 8 1 0.000010697 0.000037384 -0.000009914 9 1 -0.000024455 0.000014522 -0.000021085 10 1 0.000012270 0.000032990 -0.000042766 11 6 0.000577600 -0.000278576 0.000548276 12 1 0.000040830 -0.000048263 0.000091797 13 6 0.000098924 -0.000349567 0.000588085 14 1 -0.000000480 -0.000031068 0.000073889 15 1 0.000072103 -0.000032799 0.000058558 16 1 0.000006224 -0.000070934 0.000081116 17 16 -0.001167323 0.000103216 0.000013577 18 8 -0.000044003 -0.001374252 0.000498128 19 8 -0.000163183 0.000329763 -0.000378115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374252 RMS 0.000327909 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027676646 at pt 48 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 = 0.30182 NET REACTION COORDINATE UP TO THIS POINT = 5.44285 # 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 -0.477972 -0.362826 1.731459 2 6 0 -0.058591 -1.529035 1.213948 3 6 0 0.504949 -1.441321 -0.180978 4 6 0 1.583491 -0.355941 -0.216582 5 6 0 1.091889 0.938476 0.320896 6 6 0 -0.308664 0.842326 0.867369 7 1 0 -0.948976 -0.243285 2.700441 8 1 0 -0.126835 -2.493882 1.694176 9 1 0 0.816617 -2.410017 -0.619801 10 1 0 -0.665916 1.773215 1.343087 11 6 0 1.774700 2.086554 0.299527 12 1 0 2.771789 2.179741 -0.106838 13 6 0 2.805817 -0.579248 -0.699357 14 1 0 3.125303 -1.534124 -1.094022 15 1 0 1.393543 3.016822 0.694025 16 1 0 3.580826 0.174405 -0.737461 17 16 0 -1.296018 0.481997 -0.693062 18 8 0 -2.682048 0.301479 -0.288736 19 8 0 -0.542431 -0.993245 -1.072989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343034 0.000000 3 C 2.405556 1.507013 0.000000 4 C 2.836290 2.473661 1.530546 0.000000 5 C 2.479423 2.865267 2.501961 1.485285 0.000000 6 C 1.492551 2.409565 2.641220 2.488181 1.506461 7 H 1.084002 2.157684 3.442639 3.864597 3.350213 8 H 2.160113 1.079910 2.241258 3.338713 3.892592 9 H 3.375704 2.214667 1.108185 2.229329 3.488996 10 H 2.179180 3.360115 3.745256 3.467810 2.198077 11 C 3.622765 4.155671 3.780087 2.503739 1.335953 12 H 4.517181 4.848767 4.272721 2.802459 2.132078 13 C 4.091329 3.573187 2.511152 1.333048 2.506382 14 H 4.726401 3.932420 2.776421 2.129600 3.500073 15 H 4.000108 4.800399 4.629284 3.498688 2.133013 16 H 4.781007 4.467109 3.518702 2.131180 2.810468 17 S 2.694666 3.035154 2.684188 3.036568 2.634119 18 O 3.062750 3.534312 3.633994 4.316507 3.875566 19 O 2.875155 2.398177 1.446880 2.378893 2.888851 6 7 8 9 10 6 C 0.000000 7 H 2.224569 0.000000 8 H 3.441941 2.598783 0.000000 9 H 3.749089 4.340052 2.500324 0.000000 10 H 1.104758 2.447204 4.315320 4.852861 0.000000 11 C 2.492179 4.314042 5.151823 4.688522 2.672791 12 H 3.496705 5.253185 5.786918 5.015147 3.753047 13 C 3.765036 5.076413 4.242084 2.704619 4.664611 14 H 4.613751 5.715239 4.389941 2.514380 5.590289 15 H 2.766946 4.487917 5.803423 5.613338 2.491829 16 H 4.260250 5.701995 5.174878 3.786018 4.991963 17 S 1.881395 3.487454 3.990206 3.582225 2.492022 18 O 2.694818 3.497926 4.274938 4.438747 2.982220 19 O 2.681223 3.868656 3.175191 2.014854 3.675047 11 12 13 14 15 11 C 0.000000 12 H 1.080741 0.000000 13 C 3.027783 2.822101 0.000000 14 H 4.107969 3.859053 1.081489 0.000000 15 H 1.079958 1.800458 4.107037 5.187216 0.000000 16 H 2.827321 2.252465 1.081704 1.803804 3.861696 17 S 3.604046 4.446689 4.236901 4.875816 3.947542 18 O 4.836853 5.771073 5.573235 6.143553 4.994932 19 O 4.091217 4.688852 3.394372 3.707460 4.790717 16 17 18 19 16 H 0.000000 17 S 4.886736 0.000000 18 O 6.280214 1.455041 0.000000 19 O 4.298515 1.699581 2.620939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6346752 0.9858004 0.8708769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0653385452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000566 0.000010 0.000456 Rot= 1.000000 0.000019 0.000143 0.000173 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) = -0.338377141705E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-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 0.000061546 0.000310861 -0.000172969 2 6 -0.000072201 0.000266627 -0.000156580 3 6 -0.000082728 0.000155138 -0.000187899 4 6 0.000153208 -0.000001940 -0.000103515 5 6 0.000209039 0.000188537 -0.000139595 6 6 0.000039996 0.000246703 -0.000307353 7 1 0.000018221 0.000033504 -0.000018216 8 1 -0.000007721 0.000025103 -0.000009569 9 1 -0.000016057 0.000010827 -0.000012357 10 1 0.000010733 0.000023673 -0.000035901 11 6 0.000404186 -0.000234007 0.000332595 12 1 0.000016790 -0.000041574 0.000065331 13 6 0.000081714 -0.000234518 0.000408054 14 1 0.000000599 -0.000019262 0.000050762 15 1 0.000050467 -0.000022548 0.000031639 16 1 0.000003325 -0.000047136 0.000053579 17 16 -0.000937821 -0.000039131 0.000020162 18 8 0.000041481 -0.000952390 0.000526252 19 8 0.000025222 0.000331532 -0.000344420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952390 RMS 0.000246517 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 = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.031865348 at pt 72 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 = 0.30225 NET REACTION COORDINATE UP TO THIS POINT = 5.74510 # 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 -0.477303 -0.354148 1.726226 2 6 0 -0.061681 -1.521888 1.209073 3 6 0 0.502576 -1.437268 -0.186033 4 6 0 1.585135 -0.355938 -0.217744 5 6 0 1.095500 0.940228 0.317356 6 6 0 -0.307472 0.849131 0.858902 7 1 0 -0.946042 -0.232004 2.695893 8 1 0 -0.131528 -2.486017 1.690532 9 1 0 0.811788 -2.407213 -0.623793 10 1 0 -0.662669 1.782000 1.332267 11 6 0 1.787097 2.083160 0.307781 12 1 0 2.788065 2.170807 -0.090235 13 6 0 2.810659 -0.586308 -0.688893 14 1 0 3.128693 -1.543484 -1.079119 15 1 0 1.409766 3.014317 0.703738 16 1 0 3.589831 0.163252 -0.721385 17 16 0 -1.304343 0.481650 -0.693360 18 8 0 -2.683986 0.281242 -0.275243 19 8 0 -0.540642 -0.985731 -1.080833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343059 0.000000 3 C 2.406251 1.507271 0.000000 4 C 2.834197 2.471285 1.530429 0.000000 5 C 2.476698 2.862908 2.501489 1.485301 0.000000 6 C 1.492974 2.409308 2.641152 2.488638 1.506620 7 H 1.083923 2.157900 3.443349 3.861541 3.346560 8 H 2.160023 1.079919 2.241307 3.335519 3.889777 9 H 3.376303 2.214982 1.108169 2.229500 3.488784 10 H 2.180067 3.360363 3.745226 3.467844 2.197677 11 C 3.616623 4.150503 3.779849 2.503231 1.335923 12 H 4.509718 4.842030 4.272100 2.801382 2.131955 13 C 4.086244 3.567621 2.510826 1.333027 2.506914 14 H 4.720983 3.926165 2.775856 2.129507 3.500405 15 H 3.994129 4.795590 4.629395 3.498358 2.133050 16 H 4.774943 4.460931 3.518438 2.131201 2.811469 17 S 2.690158 3.029460 2.684135 3.045792 2.644066 18 O 3.046152 3.511546 3.621521 4.316793 3.882003 19 O 2.877932 2.400112 1.446671 2.379178 2.888115 6 7 8 9 10 6 C 0.000000 7 H 2.225120 0.000000 8 H 3.441769 2.598992 0.000000 9 H 3.748987 4.340716 2.500431 0.000000 10 H 1.104756 2.448671 4.315835 4.852804 0.000000 11 C 2.492746 4.305010 5.144949 4.688550 2.672381 12 H 3.497147 5.242095 5.777644 5.014840 3.752632 13 C 3.765488 5.069035 4.234031 2.704703 4.664545 14 H 4.613866 5.707377 4.380454 2.514239 5.589996 15 H 2.767854 4.478517 5.796812 5.613636 2.491715 16 H 4.261069 5.692816 5.165702 3.786071 4.992153 17 S 1.881040 3.482057 3.983150 3.581673 2.491149 18 O 2.693807 3.480161 4.247003 4.423767 2.986986 19 O 2.680235 3.872482 3.177845 2.014588 3.674001 11 12 13 14 15 11 C 0.000000 12 H 1.080757 0.000000 13 C 3.027722 2.821451 0.000000 14 H 4.108030 3.858740 1.081483 0.000000 15 H 1.079914 1.800447 4.106876 5.187180 0.000000 16 H 2.827557 2.251990 1.081667 1.803765 3.861636 17 S 3.622722 4.468200 4.251329 4.888945 3.966444 18 O 4.855656 5.792065 5.578071 6.145167 5.018656 19 O 4.094473 4.693112 3.397701 3.711483 4.794703 16 17 18 19 16 H 0.000000 17 S 4.904600 0.000000 18 O 6.290766 1.455473 0.000000 19 O 4.302345 1.698994 2.616891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6425725 0.9833989 0.8688753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0855387111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000451 0.000020 0.000335 Rot= 1.000000 0.000037 0.000148 0.000172 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) = -0.339582794106E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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=1.27D-02 Max=8.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.64D-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 -0.000003428 0.000200592 -0.000136460 2 6 -0.000100993 0.000175009 -0.000124511 3 6 -0.000046838 0.000107670 -0.000124212 4 6 0.000126337 -0.000016854 -0.000043582 5 6 0.000150967 0.000125321 -0.000087516 6 6 0.000029912 0.000168010 -0.000211223 7 1 0.000003652 0.000021474 -0.000013668 8 1 -0.000013887 0.000016309 -0.000009499 9 1 -0.000011105 0.000008494 -0.000007919 10 1 0.000008743 0.000014542 -0.000025907 11 6 0.000246934 -0.000160494 0.000166123 12 1 0.000000669 -0.000029533 0.000040543 13 6 0.000050466 -0.000154163 0.000287403 14 1 -0.000000110 -0.000011300 0.000035140 15 1 0.000031348 -0.000013397 0.000013399 16 1 -0.000000370 -0.000031854 0.000036356 17 16 -0.000681147 -0.000069754 0.000042834 18 8 0.000132304 -0.000627372 0.000429258 19 8 0.000076545 0.000277301 -0.000266559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681147 RMS 0.000174493 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 = 0.000000045 at pt 13 Maximum DWI gradient std dev = 0.038435556 at pt 96 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 = 0.30263 NET REACTION COORDINATE UP TO THIS POINT = 6.04773 # 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 -0.478034 -0.346202 1.720573 2 6 0 -0.066492 -1.515417 1.203401 3 6 0 0.500382 -1.433350 -0.191030 4 6 0 1.587217 -0.356377 -0.217812 5 6 0 1.099058 0.941718 0.313977 6 6 0 -0.306055 0.855622 0.850991 7 1 0 -0.945812 -0.221864 2.690355 8 1 0 -0.139537 -2.479142 1.685235 9 1 0 0.807073 -2.404428 -0.627955 10 1 0 -0.659032 1.790391 1.322225 11 6 0 1.797907 2.080247 0.312975 12 1 0 2.802104 2.162654 -0.077980 13 6 0 2.815800 -0.593469 -0.677516 14 1 0 3.132551 -1.552822 -1.063388 15 1 0 1.423747 3.012655 0.708882 16 1 0 3.598877 0.152198 -0.704372 17 16 0 -1.312347 0.481296 -0.693325 18 8 0 -2.684717 0.261423 -0.259760 19 8 0 -0.537392 -0.976935 -1.089635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343093 0.000000 3 C 2.406951 1.507488 0.000000 4 C 2.832437 2.469408 1.530293 0.000000 5 C 2.474766 2.861310 2.500878 1.485311 0.000000 6 C 1.493362 2.409027 2.641125 2.489128 1.506698 7 H 1.083861 2.158128 3.444061 3.858985 3.344038 8 H 2.159922 1.079938 2.241328 3.333076 3.888026 9 H 3.376889 2.215248 1.108132 2.229653 3.488436 10 H 2.180934 3.360594 3.745222 3.467847 2.197201 11 C 3.612326 4.147005 3.779280 2.502651 1.335905 12 H 4.504271 4.837250 4.271059 2.800183 2.131826 13 C 4.081828 3.563068 2.510624 1.333026 2.507401 14 H 4.716216 3.920920 2.775535 2.129445 3.500708 15 H 3.990264 4.792577 4.629190 3.497980 2.133109 16 H 4.769692 4.455948 3.518260 2.131236 2.812378 17 S 2.684722 3.022679 2.684056 3.055369 2.653586 18 O 3.026611 3.486130 3.608578 4.316579 3.887020 19 O 2.880732 2.402025 1.446644 2.378892 2.886057 6 7 8 9 10 6 C 0.000000 7 H 2.225652 0.000000 8 H 3.441561 2.599163 0.000000 9 H 3.748901 4.341356 2.500501 0.000000 10 H 1.104739 2.450142 4.316314 4.852749 0.000000 11 C 2.493156 4.298797 5.140508 4.688221 2.671920 12 H 3.497423 5.234165 5.771348 5.014066 3.752148 13 C 3.765923 5.062645 4.227574 2.704998 4.664356 14 H 4.614050 5.700446 4.372592 2.514495 5.589662 15 H 2.768609 4.472489 5.792837 5.613573 2.491603 16 H 4.261743 5.684918 5.158480 3.786337 4.992050 17 S 1.880866 3.475352 3.974573 3.581008 2.490580 18 O 2.691630 3.458400 4.215643 4.408506 2.990621 19 O 2.679144 3.876243 3.180380 2.014564 3.672868 11 12 13 14 15 11 C 0.000000 12 H 1.080762 0.000000 13 C 3.027530 2.820611 0.000000 14 H 4.107899 3.858106 1.081474 0.000000 15 H 1.079872 1.800423 4.106585 5.186957 0.000000 16 H 2.827695 2.251477 1.081642 1.803731 3.861436 17 S 3.639088 4.487128 4.265790 4.902214 3.982483 18 O 4.871351 5.809727 5.582208 6.146374 5.038553 19 O 4.094789 4.693900 3.400115 3.714945 4.795577 16 17 18 19 16 H 0.000000 17 S 4.922250 0.000000 18 O 6.300251 1.455927 0.000000 19 O 4.304891 1.698251 2.614045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6505937 0.9814385 0.8670932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1231837547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000350 0.000008 0.000236 Rot= 1.000000 0.000057 0.000151 0.000166 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) = -0.340360426397E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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=1.27D-02 Max=8.19D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011060 0.000096536 -0.000082862 2 6 -0.000076479 0.000092340 -0.000086049 3 6 -0.000025486 0.000068386 -0.000082580 4 6 0.000104737 -0.000025182 -0.000020640 5 6 0.000088390 0.000067283 -0.000052620 6 6 0.000016628 0.000090162 -0.000114576 7 1 -0.000000006 0.000010242 -0.000008267 8 1 -0.000011137 0.000009857 -0.000008756 9 1 -0.000007529 0.000006913 -0.000006034 10 1 0.000006128 0.000006242 -0.000014568 11 6 0.000115113 -0.000084147 0.000039984 12 1 -0.000007931 -0.000016491 0.000018446 13 6 0.000008462 -0.000089372 0.000205637 14 1 -0.000002091 -0.000004386 0.000024701 15 1 0.000015690 -0.000006315 0.000000885 16 1 -0.000006774 -0.000022403 0.000025497 17 16 -0.000451360 -0.000051990 0.000075562 18 8 0.000185581 -0.000344420 0.000248436 19 8 0.000059123 0.000196744 -0.000162193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451360 RMS 0.000108443 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.055369923 at pt 145 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 = 0.30258 NET REACTION COORDINATE UP TO THIS POINT = 6.35031 # 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 -0.478797 -0.340525 1.715048 2 6 0 -0.071916 -1.510774 1.196421 3 6 0 0.498160 -1.429615 -0.196964 4 6 0 1.589658 -0.357404 -0.216698 5 6 0 1.102027 0.942906 0.310191 6 6 0 -0.304269 0.860893 0.844842 7 1 0 -0.945826 -0.215100 2.684997 8 1 0 -0.148929 -2.474695 1.677280 9 1 0 0.802091 -2.401292 -0.634359 10 1 0 -0.654655 1.796998 1.315273 11 6 0 1.805345 2.078659 0.311964 12 1 0 2.811411 2.156852 -0.075014 13 6 0 2.822104 -0.601515 -0.662233 14 1 0 3.138183 -1.563128 -1.042967 15 1 0 1.433300 3.012743 0.705798 16 1 0 3.609242 0.140079 -0.681681 17 16 0 -1.319789 0.481862 -0.692217 18 8 0 -2.684590 0.242962 -0.243766 19 8 0 -0.533606 -0.966542 -1.099127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343134 0.000000 3 C 2.407561 1.507679 0.000000 4 C 2.830271 2.467387 1.530161 0.000000 5 C 2.473828 2.860786 2.500144 1.485329 0.000000 6 C 1.493694 2.408817 2.641151 2.489593 1.506734 7 H 1.083812 2.158321 3.444683 3.856004 3.342811 8 H 2.159843 1.079954 2.241362 3.330580 3.887650 9 H 3.377447 2.215552 1.108081 2.229838 3.487950 10 H 2.181685 3.360813 3.745247 3.467754 2.196723 11 C 3.610873 4.146131 3.778323 2.502080 1.335887 12 H 4.501853 4.835453 4.269514 2.798971 2.131675 13 C 4.076214 3.557625 2.510565 1.333047 2.507889 14 H 4.709984 3.914376 2.775476 2.129418 3.501025 15 H 3.989876 4.792556 4.628608 3.497619 2.133183 16 H 4.763124 4.450114 3.518198 2.131295 2.813267 17 S 2.679275 3.015748 2.684019 3.065186 2.661311 18 O 3.007147 3.460606 3.595776 4.316291 3.890406 19 O 2.883484 2.403932 1.446678 2.378650 2.882267 6 7 8 9 10 6 C 0.000000 7 H 2.226101 0.000000 8 H 3.441399 2.599290 0.000000 9 H 3.748856 4.341979 2.500701 0.000000 10 H 1.104703 2.451420 4.316731 4.852712 0.000000 11 C 2.493469 4.296692 5.139680 4.687430 2.671622 12 H 3.497586 5.230740 5.769348 5.012674 3.751800 13 C 3.766181 5.054756 4.220090 2.705628 4.663822 14 H 4.614128 5.691575 4.363004 2.515313 5.589039 15 H 2.769285 4.471738 5.793031 5.613040 2.491797 16 H 4.262091 5.675326 5.150300 3.786938 4.991395 17 S 1.880824 3.468600 3.965685 3.580265 2.490383 18 O 2.689393 3.436681 4.183976 4.393357 2.994373 19 O 2.677897 3.879973 3.182913 2.014597 3.671666 11 12 13 14 15 11 C 0.000000 12 H 1.080756 0.000000 13 C 3.027571 2.820199 0.000000 14 H 4.107908 3.857715 1.081465 0.000000 15 H 1.079832 1.800391 4.106476 5.186849 0.000000 16 H 2.828333 2.252099 1.081631 1.803701 3.861609 17 S 3.650288 4.500372 4.281341 4.917166 3.992406 18 O 4.882432 5.822155 5.586764 6.148607 5.052760 19 O 4.090858 4.689727 3.403661 3.720363 4.791783 16 17 18 19 16 H 0.000000 17 S 4.940878 0.000000 18 O 6.309887 1.456319 0.000000 19 O 4.308371 1.697508 2.611757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6584229 0.9800445 0.8654637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1721373498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000274 -0.000053 0.000143 Rot= 1.000000 0.000087 0.000152 0.000144 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) = -0.340750107993E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003827 0.000006633 -0.000030019 2 6 -0.000028327 0.000025439 -0.000042163 3 6 -0.000002261 0.000036299 -0.000051511 4 6 0.000118375 -0.000034802 -0.000028715 5 6 0.000029806 0.000007833 -0.000029356 6 6 0.000000288 0.000019870 -0.000032529 7 1 0.000000548 0.000000844 -0.000002728 8 1 -0.000004260 0.000005144 -0.000006551 9 1 -0.000003497 0.000006080 -0.000004582 10 1 0.000002661 -0.000000093 -0.000003956 11 6 0.000018176 -0.000011657 -0.000039058 12 1 -0.000006956 -0.000003696 0.000000524 13 6 -0.000061972 -0.000022920 0.000145548 14 1 -0.000007089 0.000004091 0.000017542 15 1 0.000003849 -0.000001672 -0.000006346 16 1 -0.000020814 -0.000018137 0.000017913 17 16 -0.000245163 -0.000029878 0.000089685 18 8 0.000185698 -0.000092189 0.000056973 19 8 0.000017111 0.000102810 -0.000050668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245163 RMS 0.000057045 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 = 0.000000047 at pt 37 Maximum DWI gradient std dev = 0.119750437 at pt 393 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 = 0.29918 NET REACTION COORDINATE UP TO THIS POINT = 6.64950 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000745 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 -0.519300 -0.369534 1.748488 2 6 0 -0.065283 -1.599508 1.201530 3 6 0 0.750771 -1.560497 0.089730 4 6 0 1.612871 -0.374991 -0.160109 5 6 0 1.104358 0.915478 0.378717 6 6 0 -0.142401 0.824591 1.167082 7 1 0 -1.262874 -0.389316 2.548120 8 1 0 -0.475281 -2.535427 1.569433 9 1 0 0.951935 -2.455380 -0.501246 10 1 0 -0.564546 1.766668 1.522435 11 6 0 1.727292 2.089095 0.193167 12 1 0 2.646123 2.197333 -0.362918 13 6 0 2.782753 -0.509375 -0.800240 14 1 0 3.141561 -1.450447 -1.192449 15 1 0 1.366864 3.023656 0.595224 16 1 0 3.465664 0.309911 -0.975863 17 16 0 -1.350934 0.372687 -0.776327 18 8 0 -2.708705 0.491257 -0.349837 19 8 0 -0.615010 -0.826947 -1.164857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420609 0.000000 3 C 2.404777 1.379697 0.000000 4 C 2.861630 2.483888 1.486963 0.000000 5 C 2.482699 2.893136 2.517736 1.488029 0.000000 6 C 1.380586 2.425569 2.765337 2.506275 1.477900 7 H 1.092110 2.170736 3.386756 3.950268 3.465918 8 H 2.173728 1.086000 2.154811 3.466868 3.977664 9 H 3.402439 2.160254 1.091116 2.209350 3.487156 10 H 2.148605 3.418096 3.853924 3.486947 2.194961 11 C 3.675739 4.223259 3.779394 2.491911 1.341586 12 H 4.589853 4.920896 4.233029 2.779495 2.137806 13 C 4.173622 3.647845 2.454761 1.340317 2.497430 14 H 4.818650 4.004647 2.715137 2.135234 3.495191 15 H 4.049860 4.877734 4.652908 3.490251 2.135462 16 H 4.874800 4.566673 3.464759 2.137145 2.788793 17 S 2.759927 3.074796 2.984027 3.118154 2.767166 18 O 3.152368 3.710218 4.046096 4.411621 3.905151 19 O 2.950588 2.549282 1.994353 2.485405 2.893941 6 7 8 9 10 6 C 0.000000 7 H 2.153206 0.000000 8 H 3.400355 2.486749 0.000000 9 H 3.839153 4.297980 2.516161 0.000000 10 H 1.091783 2.487561 4.303277 4.921452 0.000000 11 C 2.458299 4.541962 5.303927 4.662150 2.668976 12 H 3.464274 5.517713 5.989671 4.953498 3.748123 13 C 3.769130 5.252906 4.509436 2.688536 4.666861 14 H 4.639783 5.875108 4.678324 2.506414 5.608533 15 H 2.727781 4.730508 5.936833 5.603057 2.483965 16 H 4.227912 5.938556 5.486850 3.767084 4.960466 17 S 2.332725 3.411796 3.837510 3.657436 2.801052 18 O 2.999678 3.356187 4.222866 4.701690 3.119213 19 O 2.896356 3.794397 3.227192 2.355311 3.735094 11 12 13 14 15 11 C 0.000000 12 H 1.079443 0.000000 13 C 2.975383 2.745211 0.000000 14 H 4.055668 3.773576 1.080827 0.000000 15 H 1.079334 1.799264 4.053932 5.134483 0.000000 16 H 2.748466 2.147024 1.080944 1.803001 3.773286 17 S 3.655332 4.413243 4.226816 4.866157 4.036733 18 O 4.746157 5.620058 5.600021 6.221400 4.890444 19 O 3.979185 4.519333 3.431995 3.808062 4.674704 16 17 18 19 16 H 0.000000 17 S 4.821138 0.000000 18 O 6.208674 1.428109 0.000000 19 O 4.240291 1.460021 2.604896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5524007 0.9379267 0.8569109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4127604182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= -0.008331 0.000046 -0.007835 Rot= 0.999999 -0.000735 -0.000754 -0.000747 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612063182416E-02 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.02D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=4.49D-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 -0.000092853 0.000162683 0.000257741 2 6 0.000194872 -0.000319943 0.000200258 3 6 0.002900926 -0.001187288 0.002519021 4 6 0.000288505 -0.000333355 0.000433107 5 6 0.000134871 -0.000165289 0.000255852 6 6 0.001666847 0.000393739 0.002371906 7 1 -0.000064466 -0.000023743 -0.000134798 8 1 -0.000107044 0.000078145 -0.000095900 9 1 0.000293649 -0.000124157 0.000245269 10 1 0.000123326 0.000020186 0.000144097 11 6 -0.000117216 -0.000095411 -0.000175817 12 1 -0.000044449 -0.000000258 -0.000071964 13 6 -0.000076391 0.000220318 -0.000198078 14 1 0.000029953 0.000016463 0.000031098 15 1 0.000008294 -0.000008308 0.000008128 16 1 -0.000074056 0.000031599 -0.000116401 17 16 -0.002359543 -0.000269958 -0.002320826 18 8 -0.000250233 0.000499424 -0.000120790 19 8 -0.002454992 0.001105151 -0.003231904 ------------------------------------------------------------------- Cartesian Forces: Max 0.003231904 RMS 0.000982087 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 = 0.000001956 at pt 33 Maximum DWI gradient std dev = 0.035999411 at pt 1 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 = 0.30309 NET REACTION COORDINATE UP TO THIS POINT = 0.30309 # 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 -0.519610 -0.366157 1.749715 2 6 0 -0.062476 -1.602033 1.200769 3 6 0 0.769129 -1.568838 0.108610 4 6 0 1.614561 -0.376732 -0.157024 5 6 0 1.105568 0.914210 0.380549 6 6 0 -0.131659 0.825352 1.183809 7 1 0 -1.271629 -0.391631 2.541156 8 1 0 -0.486284 -2.533942 1.564137 9 1 0 0.971172 -2.462058 -0.484087 10 1 0 -0.556051 1.768738 1.532911 11 6 0 1.726604 2.088537 0.191816 12 1 0 2.642715 2.197328 -0.368876 13 6 0 2.782628 -0.507859 -0.801849 14 1 0 3.144024 -1.449232 -1.190941 15 1 0 1.367331 3.023010 0.595244 16 1 0 3.460649 0.313525 -0.985164 17 16 0 -1.356280 0.371224 -0.782577 18 8 0 -2.710302 0.493863 -0.350305 19 8 0 -0.628155 -0.819963 -1.180531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427482 0.000000 3 C 2.408426 1.373128 0.000000 4 C 2.861897 2.481415 1.485407 0.000000 5 C 2.480960 2.892848 2.520451 1.488150 0.000000 6 C 1.374936 2.428430 2.774818 2.508411 1.477786 7 H 1.092044 2.173421 3.386412 3.951012 3.467638 8 H 2.175969 1.086325 2.150824 3.468357 3.978018 9 H 3.406626 2.155646 1.090849 2.206695 3.487814 10 H 2.146184 3.422869 3.863178 3.488621 2.195252 11 C 3.673969 4.223636 3.781543 2.492346 1.341771 12 H 4.589138 4.921076 4.233476 2.779885 2.137954 13 C 4.175564 3.647234 2.451284 1.340661 2.496573 14 H 4.821072 4.003158 2.709847 2.135064 3.494388 15 H 4.047197 4.878733 4.656150 3.490742 2.135802 16 H 4.876884 4.567284 3.461779 2.137828 2.787903 17 S 2.766993 3.082423 3.012543 3.126763 2.776398 18 O 3.154179 3.716126 4.070845 4.415850 3.907902 19 O 2.967164 2.569478 2.043307 2.504755 2.906909 6 7 8 9 10 6 C 0.000000 7 H 2.150110 0.000000 8 H 3.399303 2.482102 0.000000 9 H 3.847749 4.297548 2.514868 0.000000 10 H 1.091768 2.489138 4.303359 4.929536 0.000000 11 C 2.456181 4.545331 5.305417 4.662127 2.666706 12 H 3.462701 5.522055 5.992669 4.951485 3.746009 13 C 3.770060 5.256062 4.515383 2.683512 4.666987 14 H 4.641473 5.877505 4.684676 2.499349 5.609390 15 H 2.724533 4.733969 5.937538 5.604272 2.480285 16 H 4.227421 5.943622 5.494114 3.761972 4.959055 17 S 2.360635 3.411204 3.834572 3.678805 2.820443 18 O 3.018739 3.348794 4.216508 4.723199 3.132508 19 O 2.922956 3.801116 3.238989 2.395696 3.750912 11 12 13 14 15 11 C 0.000000 12 H 1.079569 0.000000 13 C 2.973857 2.743187 0.000000 14 H 4.054245 3.771538 1.080825 0.000000 15 H 1.079385 1.799412 4.052403 5.133035 0.000000 16 H 2.746427 2.144188 1.080735 1.802750 3.771072 17 S 3.660980 4.415626 4.231278 4.871709 4.043318 18 O 4.745841 5.617555 5.601751 6.225385 4.890576 19 O 3.985924 4.523429 3.445903 3.824320 4.680148 16 17 18 19 16 H 0.000000 17 S 4.821532 0.000000 18 O 6.206142 1.426631 0.000000 19 O 4.247503 1.451708 2.598220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5452476 0.9332107 0.8546416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0222578116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000025 -0.000019 0.000013 Rot= 1.000000 0.000031 0.000010 -0.000017 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) = 0.533655376870E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.96D-08 Max=9.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.15D-08 Max=2.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.83D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092964 0.000308187 0.000364124 2 6 0.000379496 -0.000432623 0.000229785 3 6 0.004361228 -0.001804171 0.004099572 4 6 0.000557488 -0.000476035 0.000819730 5 6 0.000332283 -0.000298651 0.000545326 6 6 0.002624192 0.000403083 0.003772044 7 1 -0.000131317 -0.000039399 -0.000163628 8 1 -0.000176905 0.000073559 -0.000118441 9 1 0.000456602 -0.000184451 0.000387714 10 1 0.000204335 0.000041090 0.000250355 11 6 -0.000174347 -0.000155950 -0.000347659 12 1 -0.000081449 0.000000373 -0.000127327 13 6 -0.000064545 0.000393290 -0.000388896 14 1 0.000053072 0.000031317 0.000035183 15 1 0.000011151 -0.000015252 0.000001418 16 1 -0.000122675 0.000062102 -0.000197249 17 16 -0.003701222 -0.000579539 -0.003873489 18 8 -0.000545773 0.000879703 -0.000151785 19 8 -0.003888650 0.001793368 -0.005136778 ------------------------------------------------------------------- Cartesian Forces: Max 0.005136778 RMS 0.001559973 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 = 0.000004726 at pt 14 Maximum DWI gradient std dev = 0.025408841 at pt 24 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 = 0.30304 NET REACTION COORDINATE UP TO THIS POINT = 0.60613 # 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 -0.519954 -0.363555 1.751167 2 6 0 -0.060082 -1.604257 1.200697 3 6 0 0.787038 -1.576539 0.126952 4 6 0 1.616941 -0.378571 -0.153221 5 6 0 1.107295 0.912782 0.383114 6 6 0 -0.120707 0.826031 1.200298 7 1 0 -1.279698 -0.393699 2.534939 8 1 0 -0.496010 -2.532691 1.559511 9 1 0 0.992724 -2.469567 -0.464521 10 1 0 -0.545815 1.770535 1.545431 11 6 0 1.725901 2.087916 0.190179 12 1 0 2.638755 2.197384 -0.375864 13 6 0 2.782585 -0.506124 -0.803740 14 1 0 3.146809 -1.447673 -1.189755 15 1 0 1.367770 3.022325 0.594897 16 1 0 3.455031 0.317660 -0.995581 17 16 0 -1.362065 0.370023 -0.789027 18 8 0 -2.712317 0.496827 -0.350691 19 8 0 -0.640770 -0.813834 -1.196845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433123 0.000000 3 C 2.411977 1.367958 0.000000 4 C 2.862383 2.479477 1.484036 0.000000 5 C 2.479625 2.892524 2.522876 1.488283 0.000000 6 C 1.370391 2.431045 2.783598 2.510478 1.477600 7 H 1.091980 2.175573 3.386578 3.951829 3.469147 8 H 2.177717 1.086632 2.147711 3.469617 3.978162 9 H 3.410682 2.151769 1.090708 2.204273 3.488824 10 H 2.144140 3.426952 3.871884 3.490213 2.195334 11 C 3.672909 4.224100 3.783344 2.492660 1.341953 12 H 4.589130 4.921559 4.233695 2.780147 2.138135 13 C 4.177875 3.647522 2.448302 1.340959 2.495699 14 H 4.823845 4.002865 2.705336 2.134919 3.493606 15 H 4.045324 4.879653 4.658945 3.491111 2.136088 16 H 4.879466 4.568744 3.459228 2.138431 2.786905 17 S 2.774864 3.090622 3.040849 3.136737 2.786797 18 O 3.156663 3.722327 4.095422 4.421289 3.911640 19 O 2.984647 2.590401 2.091122 2.525047 2.921165 6 7 8 9 10 6 C 0.000000 7 H 2.147620 0.000000 8 H 3.398662 2.478086 0.000000 9 H 3.856464 4.297661 2.513368 0.000000 10 H 1.091751 2.490305 4.303536 4.938164 0.000000 11 C 2.454109 4.548620 5.306785 4.662278 2.664232 12 H 3.461145 5.526370 5.995501 4.949516 3.743669 13 C 3.770929 5.259426 4.521185 2.678392 4.666907 14 H 4.643140 5.880321 4.691040 2.492050 5.610132 15 H 2.721356 4.737306 5.938211 5.605702 2.476348 16 H 4.226846 5.948804 5.501247 3.756810 4.957253 17 S 2.388792 3.411569 3.832940 3.703188 2.842075 18 O 3.038156 3.342499 4.211754 4.747608 3.148229 19 O 2.950580 3.809325 3.251603 2.438452 3.769358 11 12 13 14 15 11 C 0.000000 12 H 1.079671 0.000000 13 C 2.972120 2.740934 0.000000 14 H 4.052603 3.769215 1.080825 0.000000 15 H 1.079432 1.799530 4.050659 5.131359 0.000000 16 H 2.744034 2.140962 1.080559 1.802528 3.768487 17 S 3.666815 4.417750 4.236269 4.877965 4.049932 18 O 4.745723 5.614846 5.604027 6.230126 4.890745 19 O 3.993135 4.527331 3.459563 3.840255 4.686223 16 17 18 19 16 H 0.000000 17 S 4.821807 0.000000 18 O 6.203561 1.425272 0.000000 19 O 4.253983 1.445026 2.593283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377381 0.9281686 0.8521908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6059048072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000079 -0.000023 0.000048 Rot= 1.000000 0.000040 -0.000002 -0.000025 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) = 0.429080101060E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.18D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.30D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.21D-08 Max=8.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.77D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105061 0.000309494 0.000459620 2 6 0.000432952 -0.000465057 0.000316491 3 6 0.004975464 -0.001986132 0.004843448 4 6 0.000840030 -0.000566517 0.001176750 5 6 0.000551146 -0.000406801 0.000860894 6 6 0.003123396 0.000327837 0.004450883 7 1 -0.000152068 -0.000041398 -0.000161897 8 1 -0.000187176 0.000064493 -0.000117121 9 1 0.000568811 -0.000214271 0.000507588 10 1 0.000275816 0.000041947 0.000336028 11 6 -0.000208971 -0.000201116 -0.000502095 12 1 -0.000110671 0.000000582 -0.000173449 13 6 -0.000039921 0.000530077 -0.000555906 14 1 0.000069517 0.000045692 0.000028052 15 1 0.000011141 -0.000018764 -0.000011328 16 1 -0.000158611 0.000086019 -0.000256834 17 16 -0.004616007 -0.000628136 -0.004820171 18 8 -0.000797449 0.001178747 -0.000119233 19 8 -0.004472339 0.001943303 -0.006261720 ------------------------------------------------------------------- Cartesian Forces: Max 0.006261720 RMS 0.001864902 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 = 0.000003303 at pt 67 Maximum DWI gradient std dev = 0.014686912 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30308 NET REACTION COORDINATE UP TO THIS POINT = 0.90921 # 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 -0.520334 -0.361631 1.752819 2 6 0 -0.058044 -1.606208 1.201219 3 6 0 0.804345 -1.583535 0.144788 4 6 0 1.620035 -0.380489 -0.148660 5 6 0 1.109581 0.911176 0.386485 6 6 0 -0.109657 0.826494 1.216474 7 1 0 -1.287035 -0.395511 2.529538 8 1 0 -0.504370 -2.531711 1.555610 9 1 0 1.016142 -2.477641 -0.442778 10 1 0 -0.533993 1.771977 1.559782 11 6 0 1.725161 2.087223 0.188232 12 1 0 2.634249 2.197439 -0.383851 13 6 0 2.782606 -0.504167 -0.805948 14 1 0 3.149806 -1.445717 -1.189125 15 1 0 1.368095 3.021632 0.593996 16 1 0 3.448830 0.322289 -1.007003 17 16 0 -1.368251 0.369010 -0.795723 18 8 0 -2.714676 0.500162 -0.350923 19 8 0 -0.652826 -0.808432 -1.213656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437688 0.000000 3 C 2.415282 1.363919 0.000000 4 C 2.863068 2.478005 1.482829 0.000000 5 C 2.478614 2.892121 2.524910 1.488403 0.000000 6 C 1.366734 2.433298 2.791442 2.512416 1.477360 7 H 1.091912 2.177301 3.387079 3.952724 3.470429 8 H 2.179080 1.086901 2.145272 3.470647 3.978085 9 H 3.414513 2.148486 1.090650 2.202099 3.490056 10 H 2.142366 3.430340 3.879795 3.491664 2.195207 11 C 3.672474 4.224618 3.784740 2.492820 1.342137 12 H 4.589727 4.922258 4.233648 2.780226 2.138342 13 C 4.180552 3.648630 2.445904 1.341229 2.494816 14 H 4.827028 4.003723 2.701760 2.134825 3.492852 15 H 4.044194 4.880522 4.661241 3.491338 2.136332 16 H 4.882482 4.570942 3.457180 2.138958 2.785801 17 S 2.783499 3.099340 3.068740 3.148062 2.798430 18 O 3.159677 3.728758 4.119591 4.427886 3.916330 19 O 3.002858 2.611864 2.137639 2.546223 2.936594 6 7 8 9 10 6 C 0.000000 7 H 2.145612 0.000000 8 H 3.398286 2.474762 0.000000 9 H 3.864952 4.298203 2.511659 0.000000 10 H 1.091722 2.491085 4.303792 4.946960 0.000000 11 C 2.452199 4.551814 5.308020 4.662496 2.661635 12 H 3.459705 5.530615 5.998108 4.947537 3.741187 13 C 3.771742 5.263008 4.526820 2.673366 4.666619 14 H 4.644777 5.883617 4.697441 2.484839 5.610741 15 H 2.718430 4.740560 5.938892 5.607208 2.472310 16 H 4.226217 5.954056 5.508184 3.751791 4.955084 17 S 2.417082 3.412983 3.832654 3.730057 2.865782 18 O 3.057670 3.337281 4.208631 4.774385 3.166020 19 O 2.978850 3.818930 3.265051 2.483137 3.790064 11 12 13 14 15 11 C 0.000000 12 H 1.079754 0.000000 13 C 2.970167 2.738404 0.000000 14 H 4.050727 3.766544 1.080822 0.000000 15 H 1.079472 1.799618 4.048697 5.129446 0.000000 16 H 2.741280 2.137299 1.080421 1.802340 3.765516 17 S 3.672822 4.419593 4.241716 4.884755 4.056515 18 O 4.745693 5.611848 5.606767 6.235477 4.890778 19 O 4.000617 4.530862 3.472894 3.855742 4.692667 16 17 18 19 16 H 0.000000 17 S 4.821939 0.000000 18 O 6.200878 1.424047 0.000000 19 O 4.259674 1.439746 2.589971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5299809 0.9228513 0.8496012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1701418373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000126 -0.000026 0.000076 Rot= 1.000000 0.000048 -0.000015 -0.000032 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) = 0.312211135730E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.71D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.36D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.91D-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 -0.000110383 0.000233150 0.000524072 2 6 0.000426843 -0.000442854 0.000414818 3 6 0.005055307 -0.001921969 0.005064028 4 6 0.001094231 -0.000607395 0.001463853 5 6 0.000760927 -0.000480659 0.001148416 6 6 0.003308250 0.000209021 0.004649524 7 1 -0.000150595 -0.000038095 -0.000144656 8 1 -0.000169987 0.000051327 -0.000102012 9 1 0.000629543 -0.000219936 0.000588855 10 1 0.000325926 0.000034228 0.000394559 11 6 -0.000231240 -0.000234835 -0.000625824 12 1 -0.000131804 -0.000000797 -0.000205792 13 6 -0.000019775 0.000626096 -0.000685366 14 1 0.000077180 0.000058578 0.000011774 15 1 0.000007755 -0.000019550 -0.000028491 16 1 -0.000183243 0.000100289 -0.000292274 17 16 -0.005142951 -0.000609207 -0.005326450 18 8 -0.000974375 0.001393246 -0.000066080 19 8 -0.004571608 0.001869361 -0.006782955 ------------------------------------------------------------------- Cartesian Forces: Max 0.006782955 RMS 0.001988667 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 = 0.000002184 at pt 45 Maximum DWI gradient std dev = 0.010052402 at pt 47 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 = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 1.21232 # 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 -0.520726 -0.360282 1.754635 2 6 0 -0.056267 -1.607933 1.202242 3 6 0 0.820983 -1.589831 0.162162 4 6 0 1.623821 -0.382458 -0.143373 5 6 0 1.112439 0.909408 0.390658 6 6 0 -0.098600 0.826665 1.232278 7 1 0 -1.293688 -0.397103 2.524893 8 1 0 -0.511420 -2.531012 1.552422 9 1 0 1.040866 -2.485981 -0.419285 10 1 0 -0.520872 1.773022 1.575613 11 6 0 1.724374 2.086463 0.185986 12 1 0 2.629263 2.197444 -0.392696 13 6 0 2.782665 -0.502019 -0.808463 14 1 0 3.152861 -1.443360 -1.189241 15 1 0 1.368222 3.020970 0.592411 16 1 0 3.442130 0.327309 -1.019187 17 16 0 -1.374781 0.368105 -0.802655 18 8 0 -2.717308 0.503853 -0.351015 19 8 0 -0.664384 -0.803582 -1.230809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441352 0.000000 3 C 2.418252 1.360757 0.000000 4 C 2.863915 2.476926 1.481773 0.000000 5 C 2.477857 2.891634 2.526530 1.488495 0.000000 6 C 1.363778 2.435151 2.798255 2.514185 1.477087 7 H 1.091844 2.178699 3.387762 3.953696 3.471510 8 H 2.180148 1.087136 2.143348 3.471492 3.977827 9 H 3.418054 2.145697 1.090649 2.200176 3.491389 10 H 2.140802 3.433092 3.886798 3.492952 2.194915 11 C 3.672560 4.225165 3.785739 2.492821 1.342316 12 H 4.590798 4.923087 4.233343 2.780102 2.138559 13 C 4.183534 3.650413 2.444104 1.341477 2.493928 14 H 4.830602 4.005593 2.699148 2.134788 3.492123 15 H 4.043730 4.881373 4.663054 3.491422 2.136545 16 H 4.885806 4.573695 3.455637 2.139408 2.784594 17 S 2.792792 3.108507 3.096088 3.160634 2.811275 18 O 3.163141 3.735423 4.143231 4.435545 3.921927 19 O 3.021594 2.633728 2.182858 2.568218 2.953064 6 7 8 9 10 6 C 0.000000 7 H 2.143991 0.000000 8 H 3.398074 2.472086 0.000000 9 H 3.872940 4.299039 2.509830 0.000000 10 H 1.091689 2.491549 4.304107 4.955578 0.000000 11 C 2.450520 4.554919 5.309143 4.662701 2.659029 12 H 3.458440 5.534758 6.000472 4.945521 3.738680 13 C 3.772495 5.266776 4.532283 2.668601 4.666154 14 H 4.646371 5.887381 4.703899 2.477986 5.611225 15 H 2.715874 4.743783 5.939628 5.608672 2.468347 16 H 4.225544 5.959299 5.514864 3.747073 4.952622 17 S 2.445377 3.415361 3.833622 3.758740 2.891212 18 O 3.077119 3.333056 4.207068 4.802878 3.185438 19 O 3.007427 3.829693 3.279297 2.529212 3.812543 11 12 13 14 15 11 C 0.000000 12 H 1.079821 0.000000 13 C 2.968022 2.735598 0.000000 14 H 4.048639 3.763521 1.080814 0.000000 15 H 1.079504 1.799682 4.046548 5.127325 0.000000 16 H 2.738203 2.133225 1.080316 1.802183 3.762201 17 S 3.678984 4.421189 4.247530 4.891870 4.063000 18 O 4.745689 5.608548 5.609879 6.241246 4.890551 19 O 4.008220 4.533950 3.485895 3.870711 4.699236 16 17 18 19 16 H 0.000000 17 S 4.821948 0.000000 18 O 6.198089 1.422950 0.000000 19 O 4.264640 1.435559 2.588034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220839 0.9173170 0.8469070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7213436987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 -0.000026 -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) = 0.191847566168E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.31D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104521 0.000139547 0.000558524 2 6 0.000406661 -0.000401538 0.000497200 3 6 0.004846947 -0.001744951 0.004988272 4 6 0.001293880 -0.000612277 0.001667517 5 6 0.000937688 -0.000521422 0.001377919 6 6 0.003291561 0.000078504 0.004563210 7 1 -0.000139010 -0.000033193 -0.000123266 8 1 -0.000142403 0.000038021 -0.000082491 9 1 0.000645743 -0.000207057 0.000631535 10 1 0.000353166 0.000022064 0.000424545 11 6 -0.000246678 -0.000257203 -0.000712283 12 1 -0.000144783 -0.000003573 -0.000223531 13 6 -0.000011203 0.000680199 -0.000772885 14 1 0.000076504 0.000068358 -0.000009631 15 1 0.000001505 -0.000018383 -0.000047365 16 1 -0.000196931 0.000105960 -0.000306163 17 16 -0.005374718 -0.000587925 -0.005526513 18 8 -0.001071058 0.001530089 -0.000015306 19 8 -0.004422350 0.001724778 -0.006889288 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889288 RMS 0.002001266 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= -0.0003915285 Current lowest Hessian eigenvalue = 0.0000627479 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001358 at pt 45 Maximum DWI gradient std dev = 0.007755897 at pt 47 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 = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 1.51544 # 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 -0.521099 -0.359404 1.756584 2 6 0 -0.054644 -1.609483 1.203689 3 6 0 0.836969 -1.595481 0.179133 4 6 0 1.628245 -0.384452 -0.137419 5 6 0 1.115851 0.907505 0.395581 6 6 0 -0.087603 0.826519 1.247681 7 1 0 -1.299743 -0.398518 2.520886 8 1 0 -0.517287 -2.530579 1.549887 9 1 0 1.066337 -2.494313 -0.394522 10 1 0 -0.506802 1.773656 1.592515 11 6 0 1.723528 2.085646 0.183476 12 1 0 2.623886 2.197358 -0.402196 13 6 0 2.782733 -0.499727 -0.811251 14 1 0 3.155810 -1.440642 -1.190226 15 1 0 1.368064 3.020370 0.590063 16 1 0 3.435039 0.332587 -1.031862 17 16 0 -1.381601 0.367246 -0.809798 18 8 0 -2.720138 0.507871 -0.350991 19 8 0 -0.675528 -0.799125 -1.248181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444289 0.000000 3 C 2.420864 1.358265 0.000000 4 C 2.864883 2.476164 1.480850 0.000000 5 C 2.477295 2.891076 2.527759 1.488553 0.000000 6 C 1.361364 2.436622 2.804053 2.515768 1.476798 7 H 1.091776 2.179843 3.388519 3.954732 3.472421 8 H 2.180995 1.087341 2.141818 3.472200 3.977434 9 H 3.421264 2.143315 1.090682 2.198489 3.492718 10 H 2.139408 3.435296 3.892872 3.494070 2.194509 11 C 3.673048 4.225719 3.786384 2.492676 1.342489 12 H 4.592199 4.923965 4.232806 2.779775 2.138771 13 C 4.186737 3.652704 2.442855 1.341708 2.493039 14 H 4.834503 4.008285 2.697433 2.134805 3.491420 15 H 4.043832 4.882230 4.664441 3.491380 2.136735 16 H 4.889305 4.576813 3.454552 2.139784 2.783300 17 S 2.802641 3.118076 3.122872 3.174321 2.825258 18 O 3.166988 3.742335 4.166309 4.444130 3.928344 19 O 3.040692 2.655907 2.226894 2.590969 2.970450 6 7 8 9 10 6 C 0.000000 7 H 2.142674 0.000000 8 H 3.397950 2.469972 0.000000 9 H 3.880249 4.300035 2.507969 0.000000 10 H 1.091653 2.491780 4.304459 4.963732 0.000000 11 C 2.449107 4.557929 5.310166 4.662832 2.656520 12 H 3.457378 5.538758 6.002582 4.943460 3.736255 13 C 3.773189 5.270673 4.537562 2.664217 4.665555 14 H 4.647917 5.891547 4.710395 2.471692 5.611603 15 H 2.713745 4.747006 5.940442 5.610007 2.464615 16 H 4.224842 5.964453 5.521235 3.742768 4.949964 17 S 2.473576 3.418560 3.835693 3.788584 2.917940 18 O 3.096374 3.329676 4.206907 4.832431 3.205977 19 O 3.036066 3.841353 3.294261 2.576139 3.836303 11 12 13 14 15 11 C 0.000000 12 H 1.079878 0.000000 13 C 2.965729 2.732550 0.000000 14 H 4.046381 3.760184 1.080801 0.000000 15 H 1.079527 1.799727 4.044262 5.125046 0.000000 16 H 2.734873 2.128807 1.080241 1.802052 3.758618 17 S 3.685283 4.422598 4.253624 4.899110 4.069317 18 O 4.745650 5.604961 5.613260 6.247222 4.889952 19 O 4.015845 4.536600 3.498588 3.885107 4.705736 16 17 18 19 16 H 0.000000 17 S 4.821881 0.000000 18 O 6.195201 1.421957 0.000000 19 O 4.268997 1.432179 2.587202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5141287 0.9116215 0.8441348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2648369777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 -0.000037 -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) = 0.732440866159E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.95D-08 Max=5.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-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 -0.000086311 0.000055039 0.000569104 2 6 0.000394217 -0.000358804 0.000557503 3 6 0.004508769 -0.001533661 0.004758022 4 6 0.001431749 -0.000593424 0.001790544 5 6 0.001069839 -0.000533433 0.001537425 6 6 0.003155351 -0.000039998 0.004321797 7 1 -0.000123885 -0.000028397 -0.000103388 8 1 -0.000113369 0.000026513 -0.000063524 9 1 0.000630003 -0.000183576 0.000642112 10 1 0.000360669 0.000008795 0.000430649 11 6 -0.000258291 -0.000269348 -0.000759500 12 1 -0.000150523 -0.000007033 -0.000228381 13 6 -0.000014999 0.000695349 -0.000818963 14 1 0.000069430 0.000074125 -0.000031699 15 1 -0.000006567 -0.000016245 -0.000065020 16 1 -0.000201403 0.000104782 -0.000303549 17 16 -0.005399727 -0.000573220 -0.005519862 18 8 -0.001101407 0.001600914 0.000024067 19 8 -0.004163544 0.001571620 -0.006737335 ------------------------------------------------------------------- Cartesian Forces: Max 0.006737335 RMS 0.001949006 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 = 0.000000804 at pt 45 Maximum DWI gradient std dev = 0.006306244 at pt 47 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 1.81857 # 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 -0.521411 -0.358907 1.758637 2 6 0 -0.053068 -1.610905 1.205503 3 6 0 0.852370 -1.600566 0.195763 4 6 0 1.633239 -0.386450 -0.130879 5 6 0 1.119772 0.905499 0.401174 6 6 0 -0.076720 0.826065 1.262669 7 1 0 -1.305285 -0.399801 2.517383 8 1 0 -0.522107 -2.530385 1.547930 9 1 0 1.092099 -2.502432 -0.368926 10 1 0 -0.492115 1.773887 1.610104 11 6 0 1.722614 2.084782 0.180757 12 1 0 2.618214 2.197161 -0.412128 13 6 0 2.782779 -0.497351 -0.814261 14 1 0 3.158506 -1.437641 -1.192112 15 1 0 1.367550 3.019848 0.586949 16 1 0 3.427666 0.337986 -1.044783 17 16 0 -1.388665 0.366398 -0.817128 18 8 0 -2.723103 0.512177 -0.350877 19 8 0 -0.686358 -0.794937 -1.265693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446652 0.000000 3 C 2.423132 1.356281 0.000000 4 C 2.865928 2.475649 1.480043 0.000000 5 C 2.476874 2.890465 2.528649 1.488578 0.000000 6 C 1.359372 2.437756 2.808921 2.517167 1.476508 7 H 1.091708 2.180792 3.389282 3.955805 3.473190 8 H 2.181677 1.087519 2.140586 3.472805 3.976948 9 H 3.424126 2.141274 1.090736 2.197016 3.493969 10 H 2.138160 3.437046 3.898069 3.495026 2.194035 11 C 3.673821 4.226257 3.786732 2.492407 1.342650 12 H 4.593794 4.924819 4.232076 2.779267 2.138967 13 C 4.190065 3.655336 2.442071 1.341922 2.492161 14 H 4.838634 4.011581 2.696480 2.134867 3.490746 15 H 4.044380 4.883097 4.665476 3.491237 2.136908 16 H 4.892855 4.580117 3.453851 2.140093 2.781949 17 S 2.812963 3.128032 3.149149 3.188985 2.840272 18 O 3.171165 3.749518 4.188855 4.453498 3.935476 19 O 3.060049 2.678370 2.269929 2.614420 2.988651 6 7 8 9 10 6 C 0.000000 7 H 2.141595 0.000000 8 H 3.397867 2.468318 0.000000 9 H 3.886790 4.301080 2.506149 0.000000 10 H 1.091618 2.491851 4.304825 4.971237 0.000000 11 C 2.447959 4.560827 5.311092 4.662857 2.654188 12 H 3.456518 5.542571 6.004427 4.941363 3.733997 13 C 3.773832 5.274622 4.542626 2.660277 4.664869 14 H 4.649409 5.896007 4.716867 2.466060 5.611895 15 H 2.712047 4.750223 5.941328 5.611163 2.461224 16 H 4.224131 5.969437 5.527243 3.738934 4.947214 17 S 2.501609 3.422422 3.838720 3.819066 2.945552 18 O 3.115349 3.326985 4.207973 4.862505 3.227176 19 O 3.064624 3.853683 3.309869 2.623478 3.860932 11 12 13 14 15 11 C 0.000000 12 H 1.079927 0.000000 13 C 2.963346 2.729320 0.000000 14 H 4.044011 3.756605 1.080782 0.000000 15 H 1.079542 1.799758 4.041899 5.122675 0.000000 16 H 2.731382 2.124146 1.080188 1.801945 3.754865 17 S 3.691703 4.423890 4.259932 4.906316 4.075409 18 O 4.745537 5.601124 5.616815 6.253222 4.888904 19 O 4.023449 4.538879 3.511020 3.898905 4.712049 16 17 18 19 16 H 0.000000 17 S 4.821793 0.000000 18 O 6.192238 1.421043 0.000000 19 O 4.272881 1.429387 2.587231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5061686 0.9058113 0.8413016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8044140410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000199 -0.000027 0.000112 Rot= 1.000000 0.000065 -0.000045 -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) = -0.406146409716E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056248 -0.000011734 0.000562420 2 6 0.000397434 -0.000321143 0.000598117 3 6 0.004129856 -0.001327688 0.004455739 4 6 0.001511306 -0.000560177 0.001843661 5 6 0.001154974 -0.000522620 0.001627577 6 6 0.002954095 -0.000134963 0.004004639 7 1 -0.000108186 -0.000024345 -0.000086926 8 1 -0.000086515 0.000017362 -0.000046895 9 1 0.000594577 -0.000156118 0.000629179 10 1 0.000353256 -0.000003436 0.000419368 11 6 -0.000266898 -0.000272941 -0.000769426 12 1 -0.000150466 -0.000010398 -0.000223059 13 6 -0.000027835 0.000677323 -0.000827440 14 1 0.000058458 0.000075766 -0.000050794 15 1 -0.000015243 -0.000014001 -0.000079144 16 1 -0.000198894 0.000098611 -0.000289818 17 16 -0.005287100 -0.000557447 -0.005378070 18 8 -0.001084972 0.001618367 0.000050724 19 8 -0.003871600 0.001429583 -0.006439853 ------------------------------------------------------------------- Cartesian Forces: Max 0.006439853 RMS 0.001860708 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 = 0.000000449 at pt 45 Maximum DWI gradient std dev = 0.005498667 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 2.12172 # 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 -0.521614 -0.358716 1.760775 2 6 0 -0.051433 -1.612240 1.207646 3 6 0 0.867278 -1.605172 0.212106 4 6 0 1.638725 -0.388437 -0.123837 5 6 0 1.124142 0.903427 0.407339 6 6 0 -0.065992 0.825336 1.277238 7 1 0 -1.310377 -0.400992 2.514264 8 1 0 -0.525987 -2.530399 1.546492 9 1 0 1.117824 -2.510213 -0.342847 10 1 0 -0.477104 1.773740 1.628051 11 6 0 1.721626 2.083884 0.177900 12 1 0 2.612337 2.196852 -0.422274 13 6 0 2.782782 -0.494956 -0.817429 14 1 0 3.160847 -1.434459 -1.194840 15 1 0 1.366636 3.019403 0.583135 16 1 0 3.420108 0.343371 -1.057753 17 16 0 -1.395939 0.365551 -0.824618 18 8 0 -2.726155 0.516729 -0.350695 19 8 0 -0.696976 -0.790931 -1.283309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448566 0.000000 3 C 2.425087 1.354688 0.000000 4 C 2.867003 2.475313 1.479336 0.000000 5 C 2.476551 2.889817 2.529262 1.488575 0.000000 6 C 1.357710 2.438612 2.812982 2.518395 1.476225 7 H 1.091642 2.181585 3.390009 3.956885 3.473834 8 H 2.182233 1.087674 2.139584 3.473324 3.976400 9 H 3.426648 2.139520 1.090799 2.195732 3.495104 10 H 2.137045 3.438429 3.902475 3.495834 2.193530 11 C 3.674766 4.226753 3.786848 2.492044 1.342798 12 H 4.595462 4.925595 4.231201 2.778615 2.139142 13 C 4.193414 3.658145 2.441655 1.342119 2.491308 14 H 4.842871 4.015256 2.696127 2.134963 3.490108 15 H 4.045245 4.883958 4.666232 3.491019 2.137069 16 H 4.896345 4.583453 3.453449 2.140343 2.780579 17 S 2.823697 3.138383 3.175011 3.204493 2.856192 18 O 3.175643 3.757003 4.210935 4.463515 3.943214 19 O 3.079612 2.701135 2.312173 2.638537 3.007592 6 7 8 9 10 6 C 0.000000 7 H 2.140703 0.000000 8 H 3.397801 2.467027 0.000000 9 H 3.892554 4.302099 2.504421 0.000000 10 H 1.091583 2.491822 4.305189 4.978000 0.000000 11 C 2.447052 4.563578 5.311912 4.662776 2.652083 12 H 3.455841 5.546146 6.005998 4.939265 3.731957 13 C 3.774428 5.278537 4.547428 2.656798 4.664141 14 H 4.650842 5.900623 4.723212 2.461114 5.612125 15 H 2.710743 4.753395 5.942253 5.612130 2.458232 16 H 4.223431 5.974184 5.532840 3.735578 4.944469 17 S 2.529419 3.426812 3.842591 3.849821 2.973691 18 O 3.133987 3.324850 4.210112 4.892710 3.248652 19 O 3.093035 3.866507 3.326073 2.670935 3.886117 11 12 13 14 15 11 C 0.000000 12 H 1.079971 0.000000 13 C 2.960937 2.725991 0.000000 14 H 4.041598 3.752885 1.080759 0.000000 15 H 1.079551 1.799780 4.039526 5.120281 0.000000 16 H 2.727832 2.119368 1.080154 1.801857 3.751055 17 S 3.698231 4.425134 4.266407 4.913389 4.081239 18 O 4.745328 5.597091 5.620474 6.259114 4.887366 19 O 4.031045 4.540901 3.523259 3.912128 4.718130 16 17 18 19 16 H 0.000000 17 S 4.821738 0.000000 18 O 6.189228 1.420188 0.000000 19 O 4.276435 1.427024 2.587917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982351 0.8999221 0.8384154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3424612398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000204 -0.000028 0.000112 Rot= 1.000000 0.000068 -0.000052 -0.000050 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) = -0.148141850792E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.24D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.41D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-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 -0.000016169 -0.000060458 0.000544621 2 6 0.000416704 -0.000289760 0.000624208 3 6 0.003754944 -0.001143241 0.004126796 4 6 0.001540944 -0.000519119 0.001840105 5 6 0.001196601 -0.000495412 0.001656175 6 6 0.002722018 -0.000203791 0.003657487 7 1 -0.000092941 -0.000021085 -0.000073804 8 1 -0.000062703 0.000010394 -0.000032638 9 1 0.000549026 -0.000128906 0.000600848 10 1 0.000335677 -0.000013554 0.000396714 11 6 -0.000271906 -0.000269772 -0.000746650 12 1 -0.000146092 -0.000013081 -0.000210430 13 6 -0.000044722 0.000633532 -0.000804034 14 1 0.000045962 0.000073747 -0.000064679 15 1 -0.000023419 -0.000012228 -0.000088409 16 1 -0.000191534 0.000089104 -0.000269519 17 16 -0.005086963 -0.000532635 -0.005151980 18 8 -0.001039477 0.001594298 0.000066594 19 8 -0.003585951 0.001301967 -0.006071405 ------------------------------------------------------------------- Cartesian Forces: Max 0.006071405 RMS 0.001753873 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 = 0.000000227 at pt 45 Maximum DWI gradient std dev = 0.005154871 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 2.42488 # 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 -0.521656 -0.358770 1.762983 2 6 0 -0.049637 -1.613516 1.210101 3 6 0 0.881783 -1.609381 0.228207 4 6 0 1.644629 -0.390397 -0.116381 5 6 0 1.128894 0.901319 0.413966 6 6 0 -0.055448 0.824371 1.291382 7 1 0 -1.315050 -0.402124 2.511438 8 1 0 -0.528992 -2.530591 1.545546 9 1 0 1.143300 -2.517589 -0.316545 10 1 0 -0.462008 1.773249 1.646090 11 6 0 1.720565 2.082963 0.174984 12 1 0 2.606338 2.196447 -0.432428 13 6 0 2.782729 -0.492608 -0.820685 14 1 0 3.162778 -1.431210 -1.198275 15 1 0 1.365302 3.019020 0.578742 16 1 0 3.412451 0.348623 -1.070625 17 16 0 -1.403391 0.364710 -0.832249 18 8 0 -2.729262 0.521484 -0.350462 19 8 0 -0.707490 -0.787048 -1.301027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450127 0.000000 3 C 2.426769 1.353395 0.000000 4 C 2.868065 2.475098 1.478714 0.000000 5 C 2.476286 2.889146 2.529661 1.488550 0.000000 6 C 1.356311 2.439249 2.816361 2.519468 1.475956 7 H 1.091576 2.182251 3.390677 3.957937 3.474365 8 H 2.182691 1.087810 2.138760 3.473767 3.975810 9 H 3.428850 2.138012 1.090865 2.194616 3.496110 10 H 2.136054 3.439522 3.906194 3.496511 2.193026 11 C 3.675780 4.227179 3.786791 2.491620 1.342932 12 H 4.597098 4.926249 4.230231 2.777865 2.139294 13 C 4.196691 3.660987 2.441506 1.342298 2.490496 14 H 4.847085 4.019095 2.696207 2.135080 3.489513 15 H 4.046295 4.884778 4.666772 3.490751 2.137217 16 H 4.899688 4.586693 3.453262 2.140544 2.779229 17 S 2.834804 3.149162 3.200566 3.220726 2.872885 18 O 3.180413 3.764834 4.232623 4.474064 3.951455 19 O 3.099374 2.724258 2.353843 2.663302 3.027225 6 7 8 9 10 6 C 0.000000 7 H 2.139958 0.000000 8 H 3.397737 2.466011 0.000000 9 H 3.897579 4.303042 2.502821 0.000000 10 H 1.091549 2.491737 4.305535 4.983998 0.000000 11 C 2.446348 4.566140 5.312610 4.662607 2.650227 12 H 3.455317 5.549432 6.007292 4.937209 3.730159 13 C 3.774985 5.282331 4.551914 2.653758 4.663412 14 H 4.652205 5.905246 4.729308 2.456818 5.612312 15 H 2.709773 4.756451 5.943168 5.612919 2.455655 16 H 4.222764 5.978634 5.537977 3.732673 4.941815 17 S 2.556961 3.431630 3.847240 3.880622 3.002058 18 O 3.152250 3.323180 4.213218 4.922789 3.270104 19 O 3.121284 3.879715 3.342870 2.718345 3.911634 11 12 13 14 15 11 C 0.000000 12 H 1.080010 0.000000 13 C 2.958566 2.722659 0.000000 14 H 4.039211 3.749139 1.080733 0.000000 15 H 1.079553 1.799795 4.037205 5.117935 0.000000 16 H 2.724326 2.114608 1.080134 1.801787 3.747299 17 S 3.704863 4.426403 4.273024 4.920285 4.086798 18 O 4.745026 5.592928 5.624193 6.264818 4.885342 19 O 4.038690 4.542813 3.535400 3.924854 4.723997 16 17 18 19 16 H 0.000000 17 S 4.821764 0.000000 18 O 6.186207 1.419377 0.000000 19 O 4.279806 1.424983 2.589091 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4903452 0.8939788 0.8354771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8802539716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 -0.000057 -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) = -0.248596606741E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.15D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031267 -0.000094060 0.000521148 2 6 0.000449029 -0.000263978 0.000641135 3 6 0.003403448 -0.000984262 0.003795210 4 6 0.001530511 -0.000474634 0.001792807 5 6 0.001201195 -0.000457817 0.001634177 6 6 0.002479834 -0.000248731 0.003305569 7 1 -0.000078394 -0.000018557 -0.000063203 8 1 -0.000041726 0.000005164 -0.000020151 9 1 0.000499798 -0.000104114 0.000563569 10 1 0.000311820 -0.000021232 0.000367309 11 6 -0.000272045 -0.000261548 -0.000697283 12 1 -0.000138657 -0.000014788 -0.000193020 13 6 -0.000060702 0.000571872 -0.000755260 14 1 0.000033828 0.000068862 -0.000072514 15 1 -0.000030275 -0.000011174 -0.000092448 16 1 -0.000181053 0.000077633 -0.000245956 17 16 -0.004834587 -0.000495151 -0.004877450 18 8 -0.000978184 0.001539130 0.000074470 19 8 -0.003325107 0.001187386 -0.005678108 ------------------------------------------------------------------- Cartesian Forces: Max 0.005678108 RMS 0.001639101 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 = 0.000000091 at pt 33 Maximum DWI gradient std dev = 0.005108681 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 2.72804 # 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 -0.521485 -0.359024 1.765261 2 6 0 -0.047588 -1.614760 1.212869 3 6 0 0.895972 -1.613263 0.244102 4 6 0 1.650877 -0.392322 -0.108598 5 6 0 1.133958 0.899205 0.420946 6 6 0 -0.045115 0.823210 1.305092 7 1 0 -1.319301 -0.403222 2.508856 8 1 0 -0.531139 -2.530942 1.545101 9 1 0 1.168403 -2.524537 -0.290207 10 1 0 -0.447023 1.772451 1.663999 11 6 0 1.719442 2.082028 0.172093 12 1 0 2.600295 2.195972 -0.442409 13 6 0 2.782626 -0.490369 -0.823952 14 1 0 3.164296 -1.428006 -1.202229 15 1 0 1.363563 3.018674 0.573935 16 1 0 3.404767 0.353641 -1.083291 17 16 0 -1.411000 0.363889 -0.840004 18 8 0 -2.732405 0.526396 -0.350192 19 8 0 -0.718009 -0.783248 -1.318867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451409 0.000000 3 C 2.428214 1.352337 0.000000 4 C 2.869078 2.474956 1.478166 0.000000 5 C 2.476049 2.888462 2.529902 1.488510 0.000000 6 C 1.355124 2.439715 2.819174 2.520401 1.475704 7 H 1.091511 2.182811 3.391274 3.958931 3.474790 8 H 2.183069 1.087929 2.138078 3.474134 3.975196 9 H 3.430760 2.136718 1.090929 2.193651 3.496989 10 H 2.135178 3.440387 3.909322 3.497074 2.192542 11 C 3.676775 4.227510 3.786616 2.491163 1.343052 12 H 4.598622 4.926754 4.229218 2.777065 2.139423 13 C 4.199812 3.663741 2.441535 1.342461 2.489737 14 H 4.851155 4.022906 2.696570 2.135207 3.488965 15 H 4.047407 4.885518 4.667147 3.490457 2.137351 16 H 4.902815 4.589738 3.453221 2.140705 2.777938 17 S 2.846269 3.160416 3.225916 3.237576 2.890220 18 O 3.185479 3.773056 4.253992 4.485039 3.960102 19 O 3.119364 2.747828 2.395147 2.688716 3.047520 6 7 8 9 10 6 C 0.000000 7 H 2.139330 0.000000 8 H 3.397669 2.465201 0.000000 9 H 3.901924 4.303882 2.501368 0.000000 10 H 1.091514 2.491627 4.305856 4.989251 0.000000 11 C 2.445807 4.568466 5.313168 4.662381 2.648621 12 H 3.454914 5.552387 6.008310 4.935249 3.728602 13 C 3.775504 5.285925 4.556027 2.651120 4.662712 14 H 4.653488 5.909736 4.735032 2.453111 5.612469 15 H 2.709063 4.759311 5.944013 5.613556 2.453473 16 H 4.222150 5.982740 5.542618 3.730175 4.939323 17 S 2.584193 3.436820 3.852652 3.911343 3.030401 18 O 3.170110 3.321928 4.217229 4.952585 3.291290 19 O 3.149389 3.893255 3.360307 2.765643 3.937324 11 12 13 14 15 11 C 0.000000 12 H 1.080045 0.000000 13 C 2.956296 2.719420 0.000000 14 H 4.036917 3.745482 1.080707 0.000000 15 H 1.079552 1.799806 4.034998 5.115697 0.000000 16 H 2.720961 2.109997 1.080124 1.801731 3.743703 17 S 3.711604 4.427765 4.279779 4.927010 4.092103 18 O 4.744651 5.588711 5.627951 6.270307 4.882869 19 O 4.046471 4.544785 3.547557 3.937208 4.729719 16 17 18 19 16 H 0.000000 17 S 4.821919 0.000000 18 O 6.183216 1.418604 0.000000 19 O 4.283140 1.423190 2.590616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4825070 0.8879965 0.8324822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4182635528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 -0.000060 -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) = -0.341748086265E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-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 0.000083094 -0.000116209 0.000496466 2 6 0.000490202 -0.000242824 0.000653362 3 6 0.003081721 -0.000849196 0.003473103 4 6 0.001489505 -0.000429594 0.001713368 5 6 0.001176215 -0.000414891 0.001573200 6 6 0.002239608 -0.000274057 0.002962363 7 1 -0.000064558 -0.000016632 -0.000054204 8 1 -0.000023126 0.000001191 -0.000008771 9 1 0.000450762 -0.000082531 0.000521903 10 1 0.000284527 -0.000026543 0.000334382 11 6 -0.000265971 -0.000249797 -0.000628025 12 1 -0.000129091 -0.000015491 -0.000172836 13 6 -0.000071861 0.000499848 -0.000687685 14 1 0.000023324 0.000062015 -0.000074567 15 1 -0.000035315 -0.000010823 -0.000091644 16 1 -0.000168694 0.000065291 -0.000221267 17 16 -0.004554519 -0.000445332 -0.004579452 18 8 -0.000910053 0.001461766 0.000077012 19 8 -0.003095771 0.001083809 -0.005286708 ------------------------------------------------------------------- Cartesian Forces: Max 0.005286708 RMS 0.001522861 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 = 0.000000012 at pt 21 Maximum DWI gradient std dev = 0.005228452 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 3.03121 # 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 -0.521049 -0.359442 1.767616 2 6 0 -0.045196 -1.615990 1.215966 3 6 0 0.909911 -1.616874 0.259814 4 6 0 1.657401 -0.394202 -0.100573 5 6 0 1.139265 0.897107 0.428171 6 6 0 -0.035020 0.821891 1.318348 7 1 0 -1.323107 -0.404308 2.506500 8 1 0 -0.532414 -2.531435 1.545201 9 1 0 1.193063 -2.531057 -0.263967 10 1 0 -0.432315 1.771385 1.681588 11 6 0 1.718277 2.081086 0.169313 12 1 0 2.594288 2.195458 -0.452049 13 6 0 2.782487 -0.488289 -0.827152 14 1 0 3.165439 -1.424946 -1.206490 15 1 0 1.361457 3.018335 0.568897 16 1 0 3.397125 0.358342 -1.095663 17 16 0 -1.418750 0.363109 -0.847872 18 8 0 -2.735574 0.531422 -0.349893 19 8 0 -0.728642 -0.779506 -1.336863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452469 0.000000 3 C 2.429454 1.351464 0.000000 4 C 2.870014 2.474848 1.477682 0.000000 5 C 2.475817 2.887771 2.530029 1.488460 0.000000 6 C 1.354110 2.440050 2.821517 2.521211 1.475472 7 H 1.091449 2.183280 3.391797 3.959844 3.475113 8 H 2.183381 1.088034 2.137509 3.474425 3.974565 9 H 3.432407 2.135611 1.090987 2.192819 3.497750 10 H 2.134408 3.441072 3.911944 3.497539 2.192095 11 C 3.677680 4.227728 3.786363 2.490702 1.343156 12 H 4.599973 4.927097 4.228208 2.776263 2.139532 13 C 4.202710 3.666310 2.441667 1.342605 2.489044 14 H 4.854977 4.026533 2.697090 2.135337 3.488470 15 H 4.048473 4.886137 4.667396 3.490156 2.137471 16 H 4.905677 4.592514 3.453264 2.140833 2.776737 17 S 2.858098 3.172209 3.251148 3.254947 2.908071 18 O 3.190863 3.781723 4.275100 4.496351 3.969066 19 O 3.139640 2.771956 2.436271 2.714788 3.068461 6 7 8 9 10 6 C 0.000000 7 H 2.138793 0.000000 8 H 3.397596 2.464541 0.000000 9 H 3.905658 4.304609 2.500072 0.000000 10 H 1.091479 2.491512 4.306145 4.993801 0.000000 11 C 2.445384 4.570519 5.313570 4.662128 2.647251 12 H 3.454599 5.554978 6.009059 4.933432 3.727274 13 C 3.775988 5.289253 4.559723 2.648839 4.662066 14 H 4.654677 5.913970 4.740279 2.449919 5.612607 15 H 2.708541 4.761898 5.944735 5.614069 2.451649 16 H 4.221604 5.986469 5.546734 3.728034 4.937046 17 S 2.611072 3.442367 3.858857 3.941917 3.058507 18 O 3.187537 3.321090 4.222131 4.982002 3.312013 19 O 3.177377 3.907123 3.378469 2.812825 3.963068 11 12 13 14 15 11 C 0.000000 12 H 1.080077 0.000000 13 C 2.954179 2.716362 0.000000 14 H 4.034769 3.742020 1.080682 0.000000 15 H 1.079549 1.799814 4.032951 5.113619 0.000000 16 H 2.717818 2.105654 1.080122 1.801687 3.740357 17 S 3.718474 4.429295 4.286689 4.933613 4.097196 18 O 4.744241 5.584521 5.631748 6.275595 4.880018 19 O 4.054499 4.546996 3.559865 3.949361 4.735402 16 17 18 19 16 H 0.000000 17 S 4.822248 0.000000 18 O 6.180301 1.417864 0.000000 19 O 4.286587 1.421595 2.592377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4747240 0.8819827 0.8294224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9564221920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 -0.000061 -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) = -0.427673464566E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.90D-08 Max=7.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136446 -0.000130363 0.000473862 2 6 0.000535956 -0.000225459 0.000664106 3 6 0.002789917 -0.000734559 0.003166140 4 6 0.001426295 -0.000385819 0.001611795 5 6 0.001128946 -0.000370547 0.001484252 6 6 0.002008087 -0.000284295 0.002634857 7 1 -0.000051451 -0.000015200 -0.000046075 8 1 -0.000006531 -0.000001926 0.000001975 9 1 0.000403993 -0.000064233 0.000478781 10 1 0.000255740 -0.000029733 0.000300064 11 6 -0.000252684 -0.000235797 -0.000545517 12 1 -0.000118051 -0.000015339 -0.000151385 13 6 -0.000075709 0.000423976 -0.000607496 14 1 0.000015133 0.000054059 -0.000071783 15 1 -0.000038324 -0.000011002 -0.000086855 16 1 -0.000155291 0.000052933 -0.000196688 17 16 -0.004263741 -0.000385982 -0.004275058 18 8 -0.000840677 0.001369674 0.000076394 19 8 -0.002898055 0.000989614 -0.004911368 ------------------------------------------------------------------- Cartesian Forces: Max 0.004911368 RMS 0.001409124 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005423786 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 3.33438 # 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 -0.520297 -0.359999 1.770068 2 6 0 -0.042381 -1.617223 1.219424 3 6 0 0.923653 -1.620257 0.275355 4 6 0 1.664140 -0.396033 -0.092387 5 6 0 1.144749 0.895043 0.435539 6 6 0 -0.025191 0.820445 1.331121 7 1 0 -1.326425 -0.405400 2.504388 8 1 0 -0.532774 -2.532066 1.545917 9 1 0 1.217235 -2.537160 -0.237932 10 1 0 -0.418028 1.770090 1.698683 11 6 0 1.717104 2.080141 0.166725 12 1 0 2.588400 2.194933 -0.461201 13 6 0 2.782345 -0.486410 -0.830209 14 1 0 3.166280 -1.422111 -1.210840 15 1 0 1.359049 3.017976 0.563812 16 1 0 3.389594 0.362668 -1.107666 17 16 0 -1.426629 0.362392 -0.855846 18 8 0 -2.738763 0.536521 -0.349571 19 8 0 -0.739492 -0.775807 -1.355058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453349 0.000000 3 C 2.430517 1.350740 0.000000 4 C 2.870854 2.474746 1.477255 0.000000 5 C 2.475576 2.887080 2.530074 1.488405 0.000000 6 C 1.353238 2.440286 2.823469 2.521911 1.475260 7 H 1.091389 2.183670 3.392244 3.960658 3.475340 8 H 2.183638 1.088127 2.137031 3.474638 3.973927 9 H 3.433819 2.134667 1.091038 2.192107 3.498404 10 H 2.133737 3.441611 3.914132 3.497920 2.191692 11 C 3.678444 4.227820 3.786068 2.490257 1.343246 12 H 4.601112 4.927275 4.227242 2.775497 2.139623 13 C 4.205337 3.668625 2.441847 1.342732 2.488423 14 H 4.858472 4.029859 2.697669 2.135462 3.488031 15 H 4.049408 4.886604 4.667546 3.489861 2.137574 16 H 4.908243 4.594972 3.453347 2.140936 2.775650 17 S 2.870315 3.184613 3.276330 3.272756 2.926324 18 O 3.196593 3.790888 4.295988 4.507921 3.978266 19 O 3.160277 2.796766 2.477376 2.741534 3.090038 6 7 8 9 10 6 C 0.000000 7 H 2.138331 0.000000 8 H 3.397515 2.463992 0.000000 9 H 3.908844 4.305221 2.498935 0.000000 10 H 1.091443 2.491406 4.306396 4.997696 0.000000 11 C 2.445045 4.572269 5.313809 4.661875 2.646094 12 H 3.454344 5.557185 6.009556 4.931799 3.726151 13 C 3.776437 5.292267 4.562969 2.646872 4.661488 14 H 4.655762 5.917856 4.744967 2.447174 5.612730 15 H 2.708140 4.764148 5.945291 5.614484 2.450133 16 H 4.221137 5.989799 5.550311 3.726202 4.935019 17 S 2.637549 3.448292 3.865919 3.972308 3.086181 18 O 3.204499 3.320692 4.227941 5.010977 3.332094 19 O 3.205278 3.921354 3.397474 2.859914 3.988768 11 12 13 14 15 11 C 0.000000 12 H 1.080104 0.000000 13 C 2.952254 2.713555 0.000000 14 H 4.032812 3.738839 1.080659 0.000000 15 H 1.079544 1.799821 4.031102 5.111736 0.000000 16 H 2.714960 2.101671 1.080124 1.801652 3.737327 17 S 3.725503 4.431073 4.293784 4.940171 4.102140 18 O 4.743846 5.580453 5.635604 6.280730 4.876879 19 O 4.062897 4.549631 3.572471 3.961510 4.741174 16 17 18 19 16 H 0.000000 17 S 4.822802 0.000000 18 O 6.177515 1.417156 0.000000 19 O 4.290301 1.420165 2.594281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4669983 0.8759387 0.8262864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4943442662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 -0.000061 -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) = -0.506635684275E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188788 -0.000139346 0.000455381 2 6 0.000582458 -0.000211238 0.000675235 3 6 0.002525637 -0.000636678 0.002876520 4 6 0.001347875 -0.000344422 0.001496494 5 6 0.001065915 -0.000327565 0.001377053 6 6 0.001788883 -0.000283426 0.002326627 7 1 -0.000039136 -0.000014178 -0.000038341 8 1 0.000008287 -0.000004479 0.000012326 9 1 0.000360455 -0.000048988 0.000435937 10 1 0.000226739 -0.000031102 0.000265740 11 6 -0.000231795 -0.000220564 -0.000455823 12 1 -0.000105980 -0.000014571 -0.000129772 13 6 -0.000071223 0.000349422 -0.000520148 14 1 0.000009468 0.000045740 -0.000065409 15 1 -0.000039315 -0.000011478 -0.000079146 16 1 -0.000141373 0.000041212 -0.000172923 17 16 -0.003973827 -0.000321045 -0.003975667 18 8 -0.000773289 0.001269008 0.000074243 19 8 -0.002728567 0.000903700 -0.004558326 ------------------------------------------------------------------- Cartesian Forces: Max 0.004558326 RMS 0.001300299 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005634415 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 3.63754 # 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 -0.519185 -0.360678 1.772646 2 6 0 -0.039074 -1.618474 1.223282 3 6 0 0.937229 -1.623446 0.290720 4 6 0 1.671036 -0.397808 -0.084118 5 6 0 1.150348 0.893026 0.442956 6 6 0 -0.015660 0.818901 1.343377 7 1 0 -1.329203 -0.406514 2.502558 8 1 0 -0.532163 -2.532833 1.547336 9 1 0 1.240884 -2.542858 -0.212202 10 1 0 -0.404297 1.768605 1.715118 11 6 0 1.715965 2.079196 0.164407 12 1 0 2.582725 2.194417 -0.469728 13 6 0 2.782238 -0.484760 -0.833049 14 1 0 3.166915 -1.419563 -1.215076 15 1 0 1.356423 3.017570 0.558854 16 1 0 3.382245 0.366578 -1.119222 17 16 0 -1.434629 0.361761 -0.863925 18 8 0 -2.741973 0.541654 -0.349226 19 8 0 -0.750654 -0.772141 -1.373490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454083 0.000000 3 C 2.431425 1.350135 0.000000 4 C 2.871589 2.474631 1.476877 0.000000 5 C 2.475316 2.886392 2.530064 1.488346 0.000000 6 C 1.352485 2.440444 2.825091 2.522512 1.475068 7 H 1.091330 2.183993 3.392619 3.961364 3.475476 8 H 2.183848 1.088209 2.136628 3.474775 3.973286 9 H 3.435021 2.133868 1.091079 2.191501 3.498960 10 H 2.133156 3.442033 3.915943 3.498228 2.191336 11 C 3.679037 4.227782 3.785755 2.489846 1.343322 12 H 4.602021 4.927296 4.226348 2.774798 2.139700 13 C 4.207664 3.670641 2.442032 1.342843 2.487880 14 H 4.861589 4.032806 2.698238 2.135580 3.487646 15 H 4.050155 4.886899 4.667617 3.489584 2.137660 16 H 4.910495 4.597084 3.453438 2.141019 2.774692 17 S 2.882961 3.197708 3.301509 3.290928 2.944875 18 O 3.202706 3.800604 4.316678 4.519681 3.987627 19 O 3.181360 2.822383 2.518583 2.768970 3.112245 6 7 8 9 10 6 C 0.000000 7 H 2.137929 0.000000 8 H 3.397425 2.463525 0.000000 9 H 3.911540 4.305720 2.497952 0.000000 10 H 1.091406 2.491316 4.306607 5.000989 0.000000 11 C 2.444757 4.573703 5.313886 4.661643 2.645124 12 H 3.454127 5.559003 6.009822 4.930378 3.725207 13 C 3.776849 5.294935 4.565751 2.645183 4.660988 14 H 4.656735 5.921330 4.749049 2.444820 5.612843 15 H 2.707810 4.766018 5.945656 5.614822 2.448877 16 H 4.220752 5.992721 5.553350 3.724638 4.933261 17 S 2.663576 3.454645 3.873925 4.002489 3.113240 18 O 3.220955 3.320785 4.234699 5.039457 3.351366 19 O 3.233110 3.936007 3.417454 2.906931 4.014331 11 12 13 14 15 11 C 0.000000 12 H 1.080127 0.000000 13 C 2.950546 2.711051 0.000000 14 H 4.031072 3.735997 1.080638 0.000000 15 H 1.079539 1.799826 4.029473 5.110073 0.000000 16 H 2.712426 2.098112 1.080129 1.801625 3.734655 17 S 3.732733 4.433188 4.301107 4.946780 4.107018 18 O 4.743529 5.576607 5.639549 6.285779 4.873563 19 O 4.071789 4.552875 3.585525 3.973864 4.747172 16 17 18 19 16 H 0.000000 17 S 4.823637 0.000000 18 O 6.174916 1.416483 0.000000 19 O 4.294437 1.418877 2.596252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4593328 0.8698625 0.8230614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0315111627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 -0.000060 -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) = -0.579007786814E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238045 -0.000145254 0.000441908 2 6 0.000626435 -0.000199620 0.000687390 3 6 0.002285805 -0.000552365 0.002604678 4 6 0.001259844 -0.000306036 0.001374311 5 6 0.000992694 -0.000287723 0.001259752 6 6 0.001583837 -0.000274662 0.002039548 7 1 -0.000027723 -0.000013507 -0.000030756 8 1 0.000021428 -0.000006648 0.000022324 9 1 0.000320491 -0.000036473 0.000394332 10 1 0.000198370 -0.000030951 0.000232330 11 6 -0.000203610 -0.000204846 -0.000364140 12 1 -0.000093226 -0.000013434 -0.000108786 13 6 -0.000058596 0.000279933 -0.000430297 14 1 0.000006204 0.000037632 -0.000056709 15 1 -0.000038458 -0.000012033 -0.000069599 16 1 -0.000127279 0.000030592 -0.000150346 17 16 -0.003692480 -0.000254599 -0.003688615 18 8 -0.000709546 0.001164714 0.000071675 19 8 -0.002582235 0.000825277 -0.004229002 ------------------------------------------------------------------- Cartesian Forces: Max 0.004229002 RMS 0.001197774 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 = 0.000000076 at pt 69 Maximum DWI gradient std dev = 0.005818282 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 3.94070 # 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 -0.517672 -0.361469 1.775387 2 6 0 -0.035214 -1.619757 1.227585 3 6 0 0.950653 -1.626460 0.305892 4 6 0 1.678038 -0.399524 -0.075835 5 6 0 1.156005 0.891065 0.450339 6 6 0 -0.006461 0.817281 1.355073 7 1 0 -1.331388 -0.407668 2.501067 8 1 0 -0.530519 -2.533742 1.549555 9 1 0 1.263971 -2.548163 -0.186875 10 1 0 -0.391249 1.766967 1.730734 11 6 0 1.714914 2.078250 0.162425 12 1 0 2.577364 2.193922 -0.477508 13 6 0 2.782214 -0.483352 -0.835603 14 1 0 3.167453 -1.417336 -1.219015 15 1 0 1.353679 3.017099 0.554174 16 1 0 3.375152 0.370052 -1.130253 17 16 0 -1.442748 0.361232 -0.872110 18 8 0 -2.745203 0.546787 -0.348857 19 8 0 -0.762211 -0.768503 -1.392189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454696 0.000000 3 C 2.432200 1.349628 0.000000 4 C 2.872214 2.474491 1.476542 0.000000 5 C 2.475033 2.885714 2.530013 1.488287 0.000000 6 C 1.351833 2.440540 2.826432 2.523024 1.474895 7 H 1.091274 2.184258 3.392927 3.961960 3.475531 8 H 2.184018 1.088283 2.136288 3.474838 3.972649 9 H 3.436038 2.133194 1.091112 2.190989 3.499427 10 H 2.132655 3.442357 3.917425 3.498474 2.191029 11 C 3.679445 4.227620 3.785440 2.489477 1.343384 12 H 4.602696 4.927175 4.225545 2.774183 2.139766 13 C 4.209676 3.672338 2.442197 1.342937 2.487414 14 H 4.864303 4.035332 2.698755 2.135687 3.487317 15 H 4.050683 4.887017 4.667624 3.489331 2.137726 16 H 4.912428 4.598841 3.453515 2.141084 2.773867 17 S 2.896085 3.211571 3.326707 3.309397 2.963632 18 O 3.209242 3.810921 4.337171 4.531568 3.997082 19 O 3.202970 2.848925 2.559975 2.797096 3.135065 6 7 8 9 10 6 C 0.000000 7 H 2.137577 0.000000 8 H 3.397325 2.463119 0.000000 9 H 3.913799 4.306116 2.497117 0.000000 10 H 1.091368 2.491247 4.306776 5.003731 0.000000 11 C 2.444501 4.574821 5.313809 4.661444 2.644317 12 H 3.453932 5.560442 6.009886 4.929183 3.724417 13 C 3.777224 5.297246 4.568072 2.643738 4.660568 14 H 4.657593 5.924357 4.752509 2.442811 5.612945 15 H 2.707511 4.767494 5.945823 5.615099 2.447835 16 H 4.220446 5.995235 5.555867 3.723308 4.931774 17 S 2.689098 3.461493 3.882975 4.032426 3.139512 18 O 3.236858 3.321434 4.242458 5.067389 3.369664 19 O 3.260877 3.951152 3.438547 2.953876 4.039662 11 12 13 14 15 11 C 0.000000 12 H 1.080146 0.000000 13 C 2.949068 2.708874 0.000000 14 H 4.029562 3.733527 1.080619 0.000000 15 H 1.079534 1.799831 4.028070 5.108638 0.000000 16 H 2.710230 2.095005 1.080135 1.801603 3.732359 17 S 3.740220 4.435737 4.308707 4.953544 4.111924 18 O 4.743356 5.573089 5.643620 6.290823 4.870188 19 O 4.081296 4.556903 3.599173 3.986631 4.753535 16 17 18 19 16 H 0.000000 17 S 4.824819 0.000000 18 O 6.172565 1.415844 0.000000 19 O 4.299150 1.417714 2.598228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4517322 0.8637509 0.8197341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5674237025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 -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) = -0.645224041472E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282586 -0.000149436 0.000433364 2 6 0.000665247 -0.000190110 0.000700186 3 6 0.002067446 -0.000479120 0.002350289 4 6 0.001166602 -0.000270927 0.001250599 5 6 0.000913840 -0.000251978 0.001138886 6 6 0.001393887 -0.000260512 0.001774688 7 1 -0.000017316 -0.000013127 -0.000023246 8 1 0.000032915 -0.000008526 0.000031855 9 1 0.000284131 -0.000026396 0.000354473 10 1 0.000171216 -0.000029584 0.000200482 11 6 -0.000169100 -0.000189137 -0.000274658 12 1 -0.000080099 -0.000012133 -0.000088990 13 6 -0.000038934 0.000217894 -0.000341760 14 1 0.000005001 0.000030144 -0.000046803 15 1 -0.000036030 -0.000012494 -0.000059161 16 1 -0.000113246 0.000021364 -0.000129174 17 16 -0.003424617 -0.000190245 -0.003418351 18 8 -0.000650075 0.001060637 0.000069356 19 8 -0.002453454 0.000753685 -0.003922034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003922034 RMS 0.001102241 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005945084 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 4.24386 # 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 -0.515724 -0.362368 1.778332 2 6 0 -0.030754 -1.621086 1.232378 3 6 0 0.963924 -1.629316 0.320843 4 6 0 1.685097 -0.401178 -0.067602 5 6 0 1.161670 0.889168 0.457614 6 6 0 0.002368 0.815607 1.366167 7 1 0 -1.332925 -0.408878 2.499982 8 1 0 -0.527789 -2.534799 1.552669 9 1 0 1.286452 -2.553087 -0.162062 10 1 0 -0.379002 1.765215 1.745380 11 6 0 1.714009 2.077302 0.160837 12 1 0 2.572425 2.193450 -0.484434 13 6 0 2.782325 -0.482192 -0.837812 14 1 0 3.168008 -1.415446 -1.222505 15 1 0 1.350924 3.016549 0.549901 16 1 0 3.368395 0.373088 -1.140672 17 16 0 -1.450982 0.360821 -0.880405 18 8 0 -2.748455 0.551889 -0.348459 19 8 0 -0.774225 -0.764891 -1.411169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455209 0.000000 3 C 2.432856 1.349202 0.000000 4 C 2.872732 2.474321 1.476246 0.000000 5 C 2.474730 2.885049 2.529935 1.488227 0.000000 6 C 1.351268 2.440588 2.827533 2.523457 1.474741 7 H 1.091219 2.184472 3.393174 3.962449 3.475513 8 H 2.184153 1.088348 2.136001 3.474835 3.972023 9 H 3.436890 2.132632 1.091134 2.190559 3.499812 10 H 2.132226 3.442598 3.918622 3.498666 2.190769 11 C 3.679673 4.227348 3.785135 2.489154 1.343435 12 H 4.603149 4.926933 4.224842 2.773661 2.139822 13 C 4.211376 3.673714 2.442326 1.343017 2.487022 14 H 4.866609 4.037427 2.699195 2.135782 3.487039 15 H 4.050987 4.886969 4.667579 3.489103 2.137776 16 H 4.914047 4.600251 3.453568 2.141135 2.773174 17 S 2.909741 3.226276 3.351927 3.328104 2.982515 18 O 3.216239 3.821880 4.357451 4.543523 4.006568 19 O 3.225177 2.876484 2.601588 2.825902 3.158473 6 7 8 9 10 6 C 0.000000 7 H 2.137267 0.000000 8 H 3.397215 2.462760 0.000000 9 H 3.915668 4.306419 2.496419 0.000000 10 H 1.091330 2.491199 4.306901 5.005976 0.000000 11 C 2.444260 4.575642 5.313599 4.661284 2.643647 12 H 3.453747 5.561530 6.009780 4.928210 3.723758 13 C 3.777560 5.299200 4.569951 2.642514 4.660225 14 H 4.658336 5.926929 4.755361 2.441110 5.613040 15 H 2.707220 4.768586 5.945803 5.615326 2.446967 16 H 4.220213 5.997353 5.557890 3.722185 4.930547 17 S 2.714064 3.468918 3.893167 4.062071 3.164840 18 O 3.252156 3.322712 4.251269 5.094713 3.386832 19 O 3.288566 3.966862 3.460872 3.000717 4.064658 11 12 13 14 15 11 C 0.000000 12 H 1.080159 0.000000 13 C 2.947814 2.707026 0.000000 14 H 4.028280 3.731433 1.080604 0.000000 15 H 1.079530 1.799835 4.026890 5.107426 0.000000 16 H 2.708369 2.092351 1.080142 1.801584 3.730430 17 S 3.748021 4.438820 4.316639 4.960567 4.116958 18 O 4.743401 5.570007 5.647859 6.295943 4.866879 19 O 4.091525 4.561873 3.613544 4.000002 4.760393 16 17 18 19 16 H 0.000000 17 S 4.826415 0.000000 18 O 6.170529 1.415242 0.000000 19 O 4.304586 1.416665 2.600164 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4442038 0.8576011 0.8162915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1017188600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 -0.000055 -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) = -0.705746625857E-02 A.U. after 14 cycles NFock= 13 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=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321225 -0.000152641 0.000428926 2 6 0.000696825 -0.000182175 0.000712452 3 6 0.001868016 -0.000415126 0.002112843 4 6 0.001071551 -0.000239124 0.001129299 5 6 0.000832998 -0.000220670 0.001019461 6 6 0.001219538 -0.000242918 0.001532740 7 1 -0.000008009 -0.000012984 -0.000015861 8 1 0.000042746 -0.000010130 0.000040720 9 1 0.000251254 -0.000018436 0.000316651 10 1 0.000145720 -0.000027318 0.000170678 11 6 -0.000129800 -0.000173726 -0.000190537 12 1 -0.000066915 -0.000010815 -0.000070779 13 6 -0.000013921 0.000164520 -0.000257540 14 1 0.000005427 0.000023537 -0.000036570 15 1 -0.000032370 -0.000012745 -0.000048574 16 1 -0.000099473 0.000013657 -0.000109558 17 16 -0.003173148 -0.000130782 -0.003167266 18 8 -0.000594888 0.000959621 0.000067586 19 8 -0.002336776 0.000688257 -0.003634672 ------------------------------------------------------------------- Cartesian Forces: Max 0.003634672 RMS 0.001013902 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005997987 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 4.54700 # 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 -0.513318 -0.363372 1.781521 2 6 0 -0.025661 -1.622470 1.237698 3 6 0 0.977027 -1.632022 0.335532 4 6 0 1.692167 -0.402768 -0.059479 5 6 0 1.167296 0.887338 0.464720 6 6 0 0.010794 0.813897 1.376620 7 1 0 -1.333771 -0.410158 2.499372 8 1 0 -0.523931 -2.536011 1.556760 9 1 0 1.308275 -2.557637 -0.137877 10 1 0 -0.367658 1.763387 1.758925 11 6 0 1.713312 2.076350 0.159688 12 1 0 2.568015 2.192994 -0.490421 13 6 0 2.782621 -0.481270 -0.839622 14 1 0 3.168692 -1.413890 -1.225426 15 1 0 1.348272 3.015916 0.546135 16 1 0 3.362051 0.375700 -1.150399 17 16 0 -1.459332 0.360536 -0.888816 18 8 0 -2.751729 0.556934 -0.348027 19 8 0 -0.786739 -0.761308 -1.430424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455638 0.000000 3 C 2.433410 1.348844 0.000000 4 C 2.873150 2.474121 1.475983 0.000000 5 C 2.474409 2.884403 2.529836 1.488169 0.000000 6 C 1.350777 2.440597 2.828425 2.523820 1.474603 7 H 1.091166 2.184645 3.393367 3.962836 3.475434 8 H 2.184260 1.088407 2.135759 3.474773 3.971413 9 H 3.437599 2.132166 1.091148 2.190201 3.500122 10 H 2.131861 3.442771 3.919570 3.498814 2.190551 11 C 3.679737 4.226985 3.784846 2.488877 1.343475 12 H 4.603405 4.926594 4.224239 2.773230 2.139870 13 C 4.212778 3.674785 2.442414 1.343084 2.486698 14 H 4.868523 4.039107 2.699550 2.135867 3.486808 15 H 4.051084 4.886776 4.667495 3.488902 2.137808 16 H 4.915370 4.601335 3.453589 2.141175 2.772604 17 S 2.923984 3.241880 3.377153 3.346995 3.001458 18 O 3.223728 3.833507 4.377488 4.555491 4.016028 19 O 3.248031 2.905119 2.643410 2.855348 3.182430 6 7 8 9 10 6 C 0.000000 7 H 2.136992 0.000000 8 H 3.397096 2.462440 0.000000 9 H 3.917193 4.306641 2.495845 0.000000 10 H 1.091290 2.491171 4.306985 5.007780 0.000000 11 C 2.444029 4.576194 5.313280 4.661162 2.643093 12 H 3.453568 5.562301 6.009540 4.927447 3.723210 13 C 3.777858 5.300813 4.571421 2.641485 4.659955 14 H 4.658970 5.929062 4.757645 2.439687 5.613129 15 H 2.706925 4.769326 5.945620 5.615511 2.446243 16 H 4.220043 5.999095 5.559463 3.721245 4.929561 17 S 2.738431 3.477004 3.904587 4.091368 3.189086 18 O 3.266798 3.324689 4.261174 5.121362 3.402730 19 O 3.316146 3.983196 3.484524 3.047386 4.089213 11 12 13 14 15 11 C 0.000000 12 H 1.080169 0.000000 13 C 2.946771 2.705492 0.000000 14 H 4.027213 3.729700 1.080591 0.000000 15 H 1.079528 1.799839 4.025914 5.106421 0.000000 16 H 2.706821 2.090125 1.080148 1.801568 3.728843 17 S 3.756200 4.442538 4.324953 4.967947 4.122228 18 O 4.743731 5.567463 5.652306 6.301219 4.863756 19 O 4.102562 4.567919 3.628746 4.014141 4.767859 16 17 18 19 16 H 0.000000 17 S 4.828497 0.000000 18 O 6.168869 1.414678 0.000000 19 O 4.310877 1.415717 2.602024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4367580 0.8514126 0.8127223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6342500542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 -0.000051 -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) = -0.761041751525E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.29D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353236 -0.000155090 0.000427352 2 6 0.000719730 -0.000175262 0.000722621 3 6 0.001685492 -0.000358994 0.001891883 4 6 0.000977244 -0.000210545 0.001013272 5 6 0.000753033 -0.000193699 0.000905096 6 6 0.001061075 -0.000223440 0.001314177 7 1 0.000000136 -0.000013004 -0.000008724 8 1 0.000050885 -0.000011431 0.000048650 9 1 0.000221682 -0.000012339 0.000281047 10 1 0.000122229 -0.000024479 0.000143285 11 6 -0.000087642 -0.000158760 -0.000113961 12 1 -0.000054023 -0.000009565 -0.000054380 13 6 0.000014491 0.000120097 -0.000179929 14 1 0.000006992 0.000017919 -0.000026702 15 1 -0.000027838 -0.000012733 -0.000038409 16 1 -0.000086123 0.000007499 -0.000091607 17 16 -0.002939484 -0.000078052 -0.002936348 18 8 -0.000543680 0.000863638 0.000066384 19 8 -0.002227436 0.000628240 -0.003363705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003363705 RMS 0.000932618 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 = 0.000000067 at pt 69 Maximum DWI gradient std dev = 0.005965481 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 4.85015 # 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 -0.510438 -0.364480 1.784990 2 6 0 -0.019924 -1.623919 1.243572 3 6 0 0.989937 -1.634586 0.349911 4 6 0 1.699207 -0.404292 -0.051516 5 6 0 1.172844 0.885579 0.471606 6 6 0 0.018787 0.812165 1.386403 7 1 0 -1.333890 -0.411523 2.499303 8 1 0 -0.518928 -2.537382 1.561888 9 1 0 1.329385 -2.561824 -0.114439 10 1 0 -0.357299 1.761518 1.771264 11 6 0 1.712881 2.075391 0.159010 12 1 0 2.564230 2.192547 -0.495403 13 6 0 2.783149 -0.480571 -0.840994 14 1 0 3.169605 -1.412649 -1.227693 15 1 0 1.345831 3.015200 0.542952 16 1 0 3.356197 0.377912 -1.159354 17 16 0 -1.467799 0.360384 -0.897352 18 8 0 -2.755022 0.561899 -0.347556 19 8 0 -0.799774 -0.757759 -1.449925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455996 0.000000 3 C 2.433875 1.348541 0.000000 4 C 2.873477 2.473895 1.475749 0.000000 5 C 2.474078 2.883783 2.529723 1.488113 0.000000 6 C 1.350350 2.440575 2.829141 2.524122 1.474480 7 H 1.091114 2.184782 3.393515 3.963132 3.475305 8 H 2.184342 1.088460 2.135556 3.474661 3.970827 9 H 3.438183 2.131782 1.091154 2.189903 3.500363 10 H 2.131550 3.442886 3.920308 3.498926 2.190370 11 C 3.679664 4.226557 3.784577 2.488641 1.343506 12 H 4.603494 4.926185 4.223731 2.772881 2.139913 13 C 4.213904 3.675579 2.442461 1.343139 2.486436 14 H 4.870075 4.040406 2.699823 2.135942 3.486621 15 H 4.051003 4.886469 4.667380 3.488723 2.137826 16 H 4.916418 4.602127 3.453580 2.141205 2.772144 17 S 2.938865 3.258428 3.402357 3.366021 3.020409 18 O 3.231732 3.845809 4.397240 4.567420 4.025410 19 O 3.271553 2.934846 2.685386 2.885376 3.206877 6 7 8 9 10 6 C 0.000000 7 H 2.136748 0.000000 8 H 3.396969 2.462151 0.000000 9 H 3.918418 4.306795 2.495382 0.000000 10 H 1.091251 2.491160 4.307029 5.009198 0.000000 11 C 2.443806 4.576519 5.312882 4.661074 2.642636 12 H 3.453394 5.562804 6.009204 4.926867 3.722754 13 C 3.778116 5.302109 4.572529 2.640630 4.659750 14 H 4.659501 5.930786 4.759418 2.438513 5.613211 15 H 2.706625 4.769764 5.945311 5.615659 2.445634 16 H 4.219924 6.000491 5.560637 3.720465 4.928787 17 S 2.762170 3.485834 3.917303 4.120254 3.212149 18 O 3.280741 3.327427 4.272193 5.147268 3.417244 19 O 3.343570 4.000195 3.509551 3.093782 4.113223 11 12 13 14 15 11 C 0.000000 12 H 1.080175 0.000000 13 C 2.945917 2.704241 0.000000 14 H 4.026340 3.728292 1.080580 0.000000 15 H 1.079526 1.799843 4.025122 5.105603 0.000000 16 H 2.705551 2.088286 1.080153 1.801554 3.727560 17 S 3.764821 4.446982 4.333699 4.975770 4.127837 18 O 4.744410 5.565547 5.656993 6.306718 4.860935 19 O 4.114468 4.575144 3.644855 4.029173 4.776023 16 17 18 19 16 H 0.000000 17 S 4.831137 0.000000 18 O 6.167646 1.414152 0.000000 19 O 4.318133 1.414863 2.603788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294070 0.8451879 0.8090169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1651228281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 -0.000047 -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) = -0.811562224732E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.13D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-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 0.000378239 -0.000156650 0.000427165 2 6 0.000733076 -0.000168819 0.000728899 3 6 0.001518250 -0.000309767 0.001687187 4 6 0.000885729 -0.000184977 0.000904337 5 6 0.000676123 -0.000170683 0.000798304 6 6 0.000918645 -0.000203317 0.001119240 7 1 0.000007099 -0.000013112 -0.000001991 8 1 0.000057347 -0.000012378 0.000055397 9 1 0.000195208 -0.000007843 0.000247817 10 1 0.000101023 -0.000021392 0.000118571 11 6 -0.000044723 -0.000144321 -0.000046281 12 1 -0.000041763 -0.000008422 -0.000039939 13 6 0.000044260 0.000084272 -0.000110532 14 1 0.000009259 0.000013313 -0.000017625 15 1 -0.000022801 -0.000012449 -0.000029004 16 1 -0.000073379 0.000002789 -0.000075414 17 16 -0.002724053 -0.000032953 -0.002725542 18 8 -0.000496006 0.000773912 0.000065596 19 8 -0.002121533 0.000572795 -0.003106184 ------------------------------------------------------------------- Cartesian Forces: Max 0.003106184 RMS 0.000858023 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005852090 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 5.15328 # 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 -0.507080 -0.365691 1.788771 2 6 0 -0.013547 -1.625435 1.250009 3 6 0 1.002625 -1.637013 0.363931 4 6 0 1.706183 -0.405748 -0.043755 5 6 0 1.178285 0.883890 0.478237 6 6 0 0.026331 0.810427 1.395502 7 1 0 -1.333262 -0.412983 2.499831 8 1 0 -0.512787 -2.538910 1.568081 9 1 0 1.349732 -2.565660 -0.091860 10 1 0 -0.347976 1.759639 1.782332 11 6 0 1.712770 2.074425 0.158825 12 1 0 2.561153 2.192096 -0.499342 13 6 0 2.783951 -0.480074 -0.841901 14 1 0 3.170831 -1.411695 -1.229254 15 1 0 1.343701 3.014406 0.540401 16 1 0 3.350899 0.379759 -1.167475 17 16 0 -1.476388 0.360363 -0.906025 18 8 0 -2.758330 0.566767 -0.347039 19 8 0 -0.813325 -0.754255 -1.469618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456294 0.000000 3 C 2.434263 1.348286 0.000000 4 C 2.873724 2.473649 1.475540 0.000000 5 C 2.473743 2.883194 2.529600 1.488059 0.000000 6 C 1.349978 2.440529 2.829708 2.524370 1.474370 7 H 1.091063 2.184889 3.393624 3.963346 3.475138 8 H 2.184403 1.088507 2.135385 3.474511 3.970270 9 H 3.438660 2.131470 1.091152 2.189656 3.500543 10 H 2.131286 3.442954 3.920870 3.499009 2.190221 11 C 3.679487 4.226088 3.784329 2.488441 1.343530 12 H 4.603454 4.925734 4.223307 2.772602 2.139950 13 C 4.214784 3.676131 2.442471 1.343185 2.486228 14 H 4.871306 4.041373 2.700023 2.136008 3.486470 15 H 4.050787 4.886082 4.667245 3.488565 2.137832 16 H 4.917223 4.602666 3.453544 2.141228 2.771781 17 S 2.954427 3.275939 3.427506 3.385143 3.039333 18 O 3.240261 3.858775 4.416662 4.579263 4.034672 19 O 3.295735 2.965632 2.727423 2.915898 3.231744 6 7 8 9 10 6 C 0.000000 7 H 2.136531 0.000000 8 H 3.396835 2.461890 0.000000 9 H 3.919387 4.306894 2.495015 0.000000 10 H 1.091213 2.491160 4.307039 5.010291 0.000000 11 C 2.443591 4.576660 5.312435 4.661011 2.642260 12 H 3.453225 5.563087 6.008807 4.926441 3.722376 13 C 3.778337 5.303123 4.573325 2.639927 4.659601 14 H 4.659940 5.932145 4.760750 2.437561 5.613288 15 H 2.706324 4.769957 5.944914 5.615775 2.445119 16 H 4.219843 6.001577 5.561472 3.719826 4.928195 17 S 2.785273 3.495483 3.931350 4.148665 3.233968 18 O 3.293957 3.330975 4.284318 5.172367 3.430302 19 O 3.370781 4.017875 3.535949 3.139780 4.136591 11 12 13 14 15 11 C 0.000000 12 H 1.080178 0.000000 13 C 2.945225 2.703235 0.000000 14 H 4.025635 3.727168 1.080571 0.000000 15 H 1.079526 1.799847 4.024484 5.104944 0.000000 16 H 2.704521 2.086784 1.080157 1.801540 3.726534 17 S 3.773942 4.452232 4.342918 4.984105 4.133884 18 O 4.745489 5.564332 5.661947 6.312493 4.858513 19 O 4.127276 4.583614 3.661912 4.045182 4.784950 16 17 18 19 16 H 0.000000 17 S 4.834400 0.000000 18 O 6.166909 1.413663 0.000000 19 O 4.326434 1.414094 2.605442 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4221650 0.8389328 0.8051684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6946868186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 -0.000042 -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) = -0.857735125845E-02 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.96D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396219 -0.000157001 0.000426915 2 6 0.000736578 -0.000162339 0.000729701 3 6 0.001365078 -0.000266667 0.001498649 4 6 0.000798534 -0.000162211 0.000803656 5 6 0.000603896 -0.000151083 0.000700656 6 6 0.000792241 -0.000183541 0.000947888 7 1 0.000012896 -0.000013229 0.000004179 8 1 0.000062151 -0.000012916 0.000060728 9 1 0.000171608 -0.000004680 0.000217099 10 1 0.000082306 -0.000018359 0.000096717 11 6 -0.000003104 -0.000130483 0.000011853 12 1 -0.000030470 -0.000007393 -0.000027486 13 6 0.000073492 0.000056238 -0.000050331 14 1 0.000011816 0.000009664 -0.000009641 15 1 -0.000017589 -0.000011921 -0.000020579 16 1 -0.000061415 -0.000000610 -0.000061033 17 16 -0.002526540 0.000004445 -0.002534073 18 8 -0.000451414 0.000691067 0.000064936 19 8 -0.002016283 0.000521019 -0.002859833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002859833 RMS 0.000789623 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005670792 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 5.45642 # 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 -0.503249 -0.367002 1.792886 2 6 0 -0.006556 -1.627019 1.257000 3 6 0 1.015062 -1.639306 0.377546 4 6 0 1.713065 -0.407135 -0.036230 5 6 0 1.183597 0.882272 0.484592 6 6 0 0.033424 0.808692 1.403921 7 1 0 -1.331881 -0.414545 2.500995 8 1 0 -0.505550 -2.540588 1.575331 9 1 0 1.369273 -2.569158 -0.070237 10 1 0 -0.339699 1.757774 1.792108 11 6 0 1.713018 2.073453 0.159139 12 1 0 2.558838 2.191633 -0.502229 13 6 0 2.785057 -0.479752 -0.842334 14 1 0 3.172433 -1.410989 -1.230089 15 1 0 1.341964 3.013545 0.538512 16 1 0 3.346211 0.381280 -1.174720 17 16 0 -1.485102 0.360472 -0.914849 18 8 0 -2.761647 0.571524 -0.346471 19 8 0 -0.827368 -0.750808 -1.489432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456544 0.000000 3 C 2.434587 1.348070 0.000000 4 C 2.873904 2.473389 1.475352 0.000000 5 C 2.473412 2.882641 2.529471 1.488007 0.000000 6 C 1.349655 2.440466 2.830151 2.524573 1.474272 7 H 1.091013 2.184972 3.393703 3.963491 3.474945 8 H 2.184448 1.088549 2.135242 3.474335 3.969748 9 H 3.439049 2.131218 1.091146 2.189450 3.500669 10 H 2.131061 3.442985 3.921290 3.499070 2.190098 11 C 3.679238 4.225604 3.784102 2.488270 1.343547 12 H 4.603319 4.925265 4.222955 2.772379 2.139984 13 C 4.215454 3.676483 2.442449 1.343222 2.486065 14 H 4.872261 4.042061 2.700161 2.136066 3.486352 15 H 4.050477 4.885649 4.667097 3.488423 2.137828 16 H 4.917819 4.602995 3.453484 2.141243 2.771499 17 S 2.970704 3.294411 3.452567 3.404330 3.058213 18 O 3.249314 3.872368 4.435707 4.590977 4.043783 19 O 3.320537 2.997393 2.769401 2.946813 3.256947 6 7 8 9 10 6 C 0.000000 7 H 2.136337 0.000000 8 H 3.396698 2.461654 0.000000 9 H 3.920142 4.306951 2.494729 0.000000 10 H 1.091176 2.491167 4.307020 5.011113 0.000000 11 C 2.443387 4.576662 5.311970 4.660967 2.641948 12 H 3.453064 5.563202 6.008382 4.926136 3.722061 13 C 3.778523 5.303893 4.573866 2.639356 4.659497 14 H 4.660298 5.933190 4.761716 2.436801 5.613360 15 H 2.706028 4.769967 5.944468 5.615861 2.444679 16 H 4.219790 6.002396 5.562028 3.719307 4.927751 17 S 2.807761 3.506012 3.946729 4.176549 3.254538 18 O 3.306440 3.335360 4.297504 5.196604 3.441881 19 O 3.397720 4.036225 3.563657 3.185239 4.159244 11 12 13 14 15 11 C 0.000000 12 H 1.080178 0.000000 13 C 2.944668 2.702433 0.000000 14 H 4.025070 3.726281 1.080564 0.000000 15 H 1.079526 1.799850 4.023975 5.104417 0.000000 16 H 2.703691 2.085564 1.080161 1.801525 3.725719 17 S 3.783614 4.458348 4.352643 4.993004 4.140454 18 O 4.747006 5.563864 5.667186 6.318580 4.856572 19 O 4.140990 4.593357 3.679922 4.062205 4.794675 16 17 18 19 16 H 0.000000 17 S 4.838342 0.000000 18 O 6.166694 1.413210 0.000000 19 O 4.335831 1.413401 2.606982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4150461 0.8326561 0.8011723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2234881369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000306 -0.000097 0.000292 Rot= 1.000000 0.000068 -0.000037 -0.000050 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) = -0.899954124753E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.77D-08 Max=5.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000407441 -0.000155772 0.000425354 2 6 0.000730522 -0.000155425 0.000723794 3 6 0.001224985 -0.000229084 0.001326260 4 6 0.000716841 -0.000142015 0.000711822 5 6 0.000537534 -0.000134329 0.000613049 6 6 0.000681642 -0.000164863 0.000799712 7 1 0.000017572 -0.000013284 0.000009633 8 1 0.000065356 -0.000013020 0.000064493 9 1 0.000150645 -0.000002572 0.000189008 10 1 0.000066185 -0.000015614 0.000077799 11 6 0.000035376 -0.000117318 0.000060304 12 1 -0.000020410 -0.000006475 -0.000016981 13 6 0.000100544 0.000035008 0.000000230 14 1 0.000014340 0.000006865 -0.000002888 15 1 -0.000012496 -0.000011201 -0.000013227 16 1 -0.000050391 -0.000002903 -0.000048477 17 16 -0.002346148 0.000034663 -0.002360674 18 8 -0.000409520 0.000615264 0.000064088 19 8 -0.001910017 0.000472073 -0.002623301 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623301 RMS 0.000726877 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 = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005445861 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 5.75955 # 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 -0.498962 -0.368407 1.797345 2 6 0 0.001008 -1.628665 1.264515 3 6 0 1.027221 -1.641471 0.390717 4 6 0 1.719830 -0.408454 -0.028962 5 6 0 1.188770 0.880724 0.490664 6 6 0 0.040079 0.806970 1.411689 7 1 0 -1.329758 -0.416211 2.502820 8 1 0 -0.497285 -2.542402 1.583591 9 1 0 1.387982 -2.572337 -0.049643 10 1 0 -0.332442 1.755942 1.800623 11 6 0 1.713654 2.072477 0.159947 12 1 0 2.557313 2.191154 -0.504084 13 6 0 2.786488 -0.479575 -0.842294 14 1 0 3.174453 -1.410494 -1.230209 15 1 0 1.340683 3.012627 0.537295 16 1 0 3.342169 0.382519 -1.181067 17 16 0 -1.493951 0.360705 -0.923844 18 8 0 -2.764967 0.576159 -0.345851 19 8 0 -0.841863 -0.747438 -1.509279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456752 0.000000 3 C 2.434856 1.347887 0.000000 4 C 2.874028 2.473124 1.475184 0.000000 5 C 2.473091 2.882127 2.529339 1.487957 0.000000 6 C 1.349373 2.440390 2.830494 2.524737 1.474184 7 H 1.090964 2.185036 3.393758 3.963580 3.474737 8 H 2.184479 1.088587 2.135122 3.474142 3.969265 9 H 3.439364 2.131015 1.091136 2.189278 3.500749 10 H 2.130868 3.442987 3.921598 3.499116 2.189997 11 C 3.678947 4.225125 3.783894 2.488121 1.343560 12 H 4.603124 4.924800 4.222661 2.772199 2.140015 13 C 4.215950 3.676677 2.442404 1.343252 2.485939 14 H 4.872987 4.042524 2.700252 2.136119 3.486262 15 H 4.050112 4.885199 4.666944 3.488294 2.137817 16 H 4.918242 4.603161 3.453407 2.141254 2.771284 17 S 2.987720 3.313821 3.477511 3.423566 3.077051 18 O 3.258876 3.886533 4.454335 4.602530 4.052721 19 O 3.345894 3.030004 2.811184 2.978005 3.282401 6 7 8 9 10 6 C 0.000000 7 H 2.136163 0.000000 8 H 3.396558 2.461440 0.000000 9 H 3.920721 4.306978 2.494510 0.000000 10 H 1.091141 2.491178 4.306976 5.011720 0.000000 11 C 2.443198 4.576568 5.311509 4.660932 2.641689 12 H 3.452915 5.563196 6.007955 4.925922 3.721797 13 C 3.778677 5.304459 4.574204 2.638895 4.659428 14 H 4.660587 5.933972 4.762389 2.436206 5.613428 15 H 2.705745 4.769850 5.944006 5.615920 2.444300 16 H 4.219755 6.002990 5.562365 3.718890 4.927426 17 S 2.829685 3.517468 3.963408 4.203867 3.273913 18 O 3.318208 3.340591 4.311676 5.219937 3.452016 19 O 3.424334 4.055206 3.592558 3.230016 4.181133 11 12 13 14 15 11 C 0.000000 12 H 1.080177 0.000000 13 C 2.944220 2.701796 0.000000 14 H 4.024619 3.725586 1.080557 0.000000 15 H 1.079527 1.799854 4.023567 5.103996 0.000000 16 H 2.703023 2.084578 1.080164 1.801510 3.725074 17 S 3.793876 4.465365 4.362898 5.002500 4.147622 18 O 4.748984 5.564163 5.672713 6.324997 4.855171 19 O 4.155587 4.604361 3.698858 4.080235 4.805212 16 17 18 19 16 H 0.000000 17 S 4.843004 0.000000 18 O 6.167024 1.412790 0.000000 19 O 4.346337 1.412776 2.608410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4080633 0.8263684 0.7970267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7521956553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 -0.000033 -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) = -0.938576078607E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.57D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-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 0.000412401 -0.000152709 0.000421573 2 6 0.000715609 -0.000147808 0.000710493 3 6 0.001097185 -0.000196462 0.001169908 4 6 0.000641533 -0.000124151 0.000629078 5 6 0.000477750 -0.000119840 0.000535803 6 6 0.000586387 -0.000147756 0.000673859 7 1 0.000021204 -0.000013219 0.000014273 8 1 0.000067060 -0.000012702 0.000066623 9 1 0.000132096 -0.000001270 0.000163625 10 1 0.000052677 -0.000013317 0.000061814 11 6 0.000069310 -0.000104933 0.000099380 12 1 -0.000011780 -0.000005659 -0.000008344 13 6 0.000124110 0.000019498 0.000041201 14 1 0.000016576 0.000004800 0.000002586 15 1 -0.000007755 -0.000010349 -0.000006966 16 1 -0.000040446 -0.000004297 -0.000037702 17 16 -0.002181852 0.000058647 -0.002203742 18 8 -0.000370000 0.000546354 0.000062748 19 8 -0.001802064 0.000425173 -0.002396211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396211 RMS 0.000669260 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 = 0.000000042 at pt 68 Maximum DWI gradient std dev = 0.005204161 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 6.06269 # 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 -0.494240 -0.369898 1.802150 2 6 0 0.009088 -1.630364 1.272508 3 6 0 1.039083 -1.643512 0.403417 4 6 0 1.726466 -0.409706 -0.021962 5 6 0 1.193807 0.879242 0.496462 6 6 0 0.046331 0.805266 1.418856 7 1 0 -1.326918 -0.417977 2.505310 8 1 0 -0.488091 -2.544332 1.592776 9 1 0 1.405845 -2.575218 -0.030125 10 1 0 -0.326136 1.754152 1.807956 11 6 0 1.714690 2.071501 0.161236 12 1 0 2.556574 2.190658 -0.504955 13 6 0 2.788250 -0.479516 -0.841801 14 1 0 3.176907 -1.410166 -1.229650 15 1 0 1.339898 3.011664 0.536744 16 1 0 3.338790 0.383521 -1.186520 17 16 0 -1.502942 0.361056 -0.933030 18 8 0 -2.768279 0.580664 -0.345177 19 8 0 -0.856755 -0.744168 -1.529066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456926 0.000000 3 C 2.435082 1.347732 0.000000 4 C 2.874109 2.472861 1.475031 0.000000 5 C 2.472787 2.881654 2.529206 1.487910 0.000000 6 C 1.349126 2.440307 2.830757 2.524869 1.474104 7 H 1.090916 2.185084 3.393795 3.963625 3.474521 8 H 2.184499 1.088621 2.135021 3.473941 3.968822 9 H 3.439620 2.130852 1.091123 2.189133 3.500792 10 H 2.130700 3.442968 3.921820 3.499151 2.189911 11 C 3.678641 4.224666 3.783704 2.487989 1.343569 12 H 4.602895 4.924355 4.222413 2.772049 2.140043 13 C 4.216305 3.676751 2.442342 1.343278 2.485844 14 H 4.873530 4.042816 2.700306 2.136168 3.486193 15 H 4.049726 4.884755 4.666790 3.488175 2.137800 16 H 4.918527 4.603202 3.453320 2.141261 2.771123 17 S 3.005492 3.334124 3.502324 3.442847 3.095871 18 O 3.268920 3.901194 4.472512 4.613896 4.061481 19 O 3.371719 3.063306 2.852633 3.009362 3.308025 6 7 8 9 10 6 C 0.000000 7 H 2.136005 0.000000 8 H 3.396419 2.461246 0.000000 9 H 3.921159 4.306983 2.494345 0.000000 10 H 1.091108 2.491187 4.306913 5.012159 0.000000 11 C 2.443026 4.576413 5.311070 4.660901 2.641471 12 H 3.452778 5.563109 6.007545 4.925770 3.721574 13 C 3.778803 5.304860 4.574390 2.638527 4.659387 14 H 4.660819 5.934543 4.762839 2.435748 5.613490 15 H 2.705481 4.769654 5.943555 5.615954 2.443969 16 H 4.219732 6.003402 5.562539 3.718557 4.927190 17 S 2.851129 3.529880 3.981319 4.230601 3.292201 18 O 3.329308 3.346653 4.326722 5.242344 3.460797 19 O 3.450587 4.074756 3.622486 3.273978 4.202246 11 12 13 14 15 11 C 0.000000 12 H 1.080175 0.000000 13 C 2.943858 2.701290 0.000000 14 H 4.024258 3.725041 1.080551 0.000000 15 H 1.079529 1.799858 4.023239 5.103659 0.000000 16 H 2.702485 2.083779 1.080167 1.801494 3.724560 17 S 3.804759 4.473294 4.373696 5.012604 4.155442 18 O 4.751427 5.565220 5.678524 6.331741 4.854345 19 O 4.171024 4.616581 3.718661 4.099224 4.816548 16 17 18 19 16 H 0.000000 17 S 4.848416 0.000000 18 O 6.167903 1.412401 0.000000 19 O 4.357938 1.412210 2.609731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012273 0.8200817 0.7927318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2815159677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 -0.000028 -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) = -0.973921316518E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000411753 -0.000147739 0.000415012 2 6 0.000692906 -0.000139383 0.000689741 3 6 0.000981016 -0.000168269 0.001029326 4 6 0.000573102 -0.000108376 0.000555317 5 6 0.000424913 -0.000107122 0.000468826 6 6 0.000505776 -0.000132458 0.000569087 7 1 0.000023883 -0.000013002 0.000018038 8 1 0.000067388 -0.000012010 0.000067160 9 1 0.000115733 -0.000000541 0.000140961 10 1 0.000041694 -0.000011525 0.000048668 11 6 0.000097759 -0.000093416 0.000129681 12 1 -0.000004669 -0.000004932 -0.000001438 13 6 0.000143313 0.000008663 0.000073058 14 1 0.000018356 0.000003335 0.000006818 15 1 -0.000003534 -0.000009425 -0.000001772 16 1 -0.000031675 -0.000005000 -0.000028626 17 16 -0.002032393 0.000077418 -0.002061550 18 8 -0.000332650 0.000483985 0.000060677 19 8 -0.001692669 0.000379798 -0.002178985 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178985 RMS 0.000616306 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004972266 at pt 71 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 6.36583 # 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 -0.489112 -0.371464 1.807293 2 6 0 0.017616 -1.632103 1.280915 3 6 0 1.050636 -1.645434 0.415630 4 6 0 1.732969 -0.410892 -0.015228 5 6 0 1.198718 0.877824 0.502009 6 6 0 0.052230 0.803583 1.425491 7 1 0 -1.323397 -0.419837 2.508451 8 1 0 -0.478086 -2.546352 1.602771 9 1 0 1.422869 -2.577822 -0.011701 10 1 0 -0.320674 1.752408 1.814234 11 6 0 1.716124 2.070529 0.162981 12 1 0 2.556588 2.190147 -0.504913 13 6 0 2.790340 -0.479547 -0.840882 14 1 0 3.179790 -1.409967 -1.228472 15 1 0 1.339627 3.010670 0.536840 16 1 0 3.336073 0.384329 -1.191108 17 16 0 -1.512087 0.361518 -0.942431 18 8 0 -2.771577 0.585035 -0.344451 19 8 0 -0.871987 -0.741023 -1.548697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457071 0.000000 3 C 2.435272 1.347601 0.000000 4 C 2.874157 2.472606 1.474893 0.000000 5 C 2.472500 2.881221 2.529075 1.487866 0.000000 6 C 1.348910 2.440218 2.830957 2.524976 1.474031 7 H 1.090868 2.185119 3.393821 3.963635 3.474306 8 H 2.184511 1.088652 2.134935 3.473741 3.968417 9 H 3.439829 2.130722 1.091108 2.189009 3.500804 10 H 2.130552 3.442932 3.921978 3.499177 2.189837 11 C 3.678336 4.224238 3.783528 2.487869 1.343575 12 H 4.602655 4.923938 4.222200 2.771921 2.140069 13 C 4.216553 3.676739 2.442271 1.343299 2.485774 14 H 4.873930 4.042983 2.700335 2.136212 3.486143 15 H 4.049341 4.884332 4.666638 3.488063 2.137779 16 H 4.918706 4.603157 3.453226 2.141265 2.771005 17 S 3.024024 3.355262 3.527000 3.462183 3.114713 18 O 3.279412 3.916263 4.490214 4.625061 4.070069 19 O 3.397917 3.097115 2.893616 3.040775 3.333748 6 7 8 9 10 6 C 0.000000 7 H 2.135862 0.000000 8 H 3.396282 2.461072 0.000000 9 H 3.921489 4.306976 2.494221 0.000000 10 H 1.091076 2.491192 4.306836 5.012471 0.000000 11 C 2.442873 4.576225 5.310663 4.660867 2.641284 12 H 3.452656 5.562973 6.007163 4.925658 3.721383 13 C 3.778904 5.305132 4.574466 2.638234 4.659364 14 H 4.661003 5.934951 4.763125 2.435403 5.613547 15 H 2.705240 4.769415 5.943129 5.615965 2.443677 16 H 4.219715 6.003672 5.562595 3.718291 4.927019 17 S 2.872205 3.543262 4.000365 4.256753 3.309568 18 O 3.339812 3.353513 4.342506 5.263817 3.468372 19 O 3.476461 4.094799 3.653234 3.317009 4.222612 11 12 13 14 15 11 C 0.000000 12 H 1.080172 0.000000 13 C 2.943564 2.700885 0.000000 14 H 4.023967 3.724613 1.080545 0.000000 15 H 1.079530 1.799861 4.022971 5.103386 0.000000 16 H 2.702048 2.083132 1.080169 1.801477 3.724147 17 S 3.816280 4.482122 4.385040 5.023314 4.163955 18 O 4.754328 5.566999 5.684602 6.338792 4.854109 19 O 4.187240 4.629943 3.739253 4.119093 4.828654 16 17 18 19 16 H 0.000000 17 S 4.854587 0.000000 18 O 6.169319 1.412039 0.000000 19 O 4.370590 1.411695 2.610954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3945457 0.8138077 0.7882896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8121164369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000378 -0.000106 0.000370 Rot= 1.000000 0.000061 -0.000024 -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) = -0.100627670792E-01 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=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.26D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406272 -0.000140986 0.000405568 2 6 0.000663723 -0.000130182 0.000662085 3 6 0.000875814 -0.000143981 0.000903934 4 6 0.000511773 -0.000094458 0.000490265 5 6 0.000379043 -0.000095780 0.000411710 6 6 0.000438831 -0.000118970 0.000483699 7 1 0.000025721 -0.000012618 0.000020932 8 1 0.000066492 -0.000011029 0.000066229 9 1 0.000101333 -0.000000193 0.000120965 10 1 0.000033066 -0.000010212 0.000038202 11 6 0.000120278 -0.000082810 0.000151998 12 1 0.000000927 -0.000004289 0.000003882 13 6 0.000157682 0.000001544 0.000096575 14 1 0.000019584 0.000002346 0.000009891 15 1 0.000000077 -0.000008482 0.000002436 16 1 -0.000024118 -0.000005200 -0.000021117 17 16 -0.001896454 0.000091933 -0.001932366 18 8 -0.000297327 0.000427708 0.000057716 19 8 -0.001582717 0.000335659 -0.001972603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001972603 RMS 0.000567619 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004775143 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 6.66897 # 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 -0.483608 -0.373090 1.812762 2 6 0 0.026517 -1.633866 1.289664 3 6 0 1.061872 -1.647242 0.427351 4 6 0 1.739343 -0.412012 -0.008748 5 6 0 1.203527 0.876467 0.507339 6 6 0 0.057840 0.801924 1.431686 7 1 0 -1.319241 -0.421777 2.512218 8 1 0 -0.467407 -2.548434 1.613435 9 1 0 1.439071 -2.580173 0.005636 10 1 0 -0.315917 1.750708 1.819623 11 6 0 1.717941 2.069568 0.165150 12 1 0 2.557296 2.189629 -0.504052 13 6 0 2.792743 -0.479641 -0.839577 14 1 0 3.183072 -1.409859 -1.226748 15 1 0 1.339868 3.009656 0.537552 16 1 0 3.333998 0.384983 -1.194875 17 16 0 -1.521396 0.362084 -0.952073 18 8 0 -2.774850 0.589268 -0.343678 19 8 0 -0.887498 -0.738035 -1.568082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457194 0.000000 3 C 2.435433 1.347488 0.000000 4 C 2.874182 2.472362 1.474768 0.000000 5 C 2.472235 2.880826 2.528946 1.487825 0.000000 6 C 1.348719 2.440128 2.831110 2.525063 1.473964 7 H 1.090821 2.185145 3.393837 3.963622 3.474094 8 H 2.184517 1.088679 2.134862 3.473546 3.968049 9 H 3.440002 2.130618 1.091092 2.188901 3.500792 10 H 2.130419 3.442885 3.922090 3.499199 2.189771 11 C 3.678046 4.223846 3.783365 2.487758 1.343579 12 H 4.602418 4.923553 4.222012 2.771807 2.140093 13 C 4.216720 3.676671 2.442194 1.343318 2.485723 14 H 4.874224 4.043063 2.700349 2.136253 3.486107 15 H 4.048975 4.883939 4.666490 3.487956 2.137756 16 H 4.918808 4.603055 3.453130 2.141267 2.770920 17 S 3.043320 3.377164 3.551546 3.481596 3.133637 18 O 3.290312 3.931639 4.507427 4.636019 4.078503 19 O 3.424386 3.131238 2.934017 3.072150 3.359520 6 7 8 9 10 6 C 0.000000 7 H 2.135731 0.000000 8 H 3.396147 2.460915 0.000000 9 H 3.921734 4.306960 2.494130 0.000000 10 H 1.091045 2.491192 4.306749 5.012690 0.000000 11 C 2.442738 4.576025 5.310293 4.660826 2.641123 12 H 3.452548 5.562811 6.006815 4.925568 3.721219 13 C 3.778986 5.305307 4.574467 2.638001 4.659352 14 H 4.661152 5.935234 4.763297 2.435148 5.613598 15 H 2.705024 4.769161 5.942738 5.615956 2.443416 16 H 4.219700 6.003835 5.562573 3.718080 4.926894 17 S 2.893053 3.557614 4.020428 4.282341 3.326222 18 O 3.349816 3.361124 4.358871 5.284364 3.474933 19 O 3.501963 4.115249 3.684572 3.359015 4.242298 11 12 13 14 15 11 C 0.000000 12 H 1.080168 0.000000 13 C 2.943321 2.700558 0.000000 14 H 4.023729 3.724272 1.080539 0.000000 15 H 1.079532 1.799865 4.022750 5.103163 0.000000 16 H 2.701691 2.082607 1.080170 1.801458 3.723811 17 S 3.828446 4.491812 4.396926 5.034606 4.173183 18 O 4.757664 5.569439 5.690920 6.346114 4.854456 19 O 4.204169 4.644349 3.760540 4.139734 4.841492 16 17 18 19 16 H 0.000000 17 S 4.861515 0.000000 18 O 6.171247 1.411702 0.000000 19 O 4.384230 1.411225 2.612087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880219 0.8075571 0.7837035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3445676958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000399 -0.000107 0.000391 Rot= 1.000000 0.000058 -0.000020 -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) = -0.103590040505E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396821 -0.000132726 0.000393498 2 6 0.000629468 -0.000120360 0.000628506 3 6 0.000780911 -0.000123088 0.000792922 4 6 0.000457416 -0.000082160 0.000433400 5 6 0.000339857 -0.000085504 0.000363762 6 6 0.000384369 -0.000107128 0.000415732 7 1 0.000026834 -0.000012080 0.000023007 8 1 0.000064541 -0.000009866 0.000064036 9 1 0.000088687 -0.000000081 0.000103498 10 1 0.000026546 -0.000009285 0.000030185 11 6 0.000136901 -0.000073124 0.000167298 12 1 0.000005099 -0.000003716 0.000007789 13 6 0.000167163 -0.000002707 0.000112766 14 1 0.000020242 0.000001718 0.000011941 15 1 0.000003042 -0.000007557 0.000005743 16 1 -0.000017758 -0.000005050 -0.000015016 17 16 -0.001772752 0.000102968 -0.001814559 18 8 -0.000263901 0.000377041 0.000053793 19 8 -0.001473486 0.000292705 -0.001778303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814559 RMS 0.000522884 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004633298 at pt 71 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 6.97213 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477762 -0.374761 1.818537 2 6 0 0.035711 -1.635636 1.298673 3 6 0 1.072792 -1.648940 0.438586 4 6 0 1.745597 -0.413069 -0.002502 5 6 0 1.208261 0.875168 0.512499 6 6 0 0.063239 0.800291 1.437543 7 1 0 -1.314499 -0.423783 2.516575 8 1 0 -0.456200 -2.550548 1.624612 9 1 0 1.454477 -2.582292 0.021911 10 1 0 -0.311706 1.749047 1.824316 11 6 0 1.720119 2.068623 0.167709 12 1 0 2.558620 2.189112 -0.502478 13 6 0 2.795436 -0.479774 -0.837927 14 1 0 3.186712 -1.409809 -1.224566 15 1 0 1.340605 3.008634 0.538842 16 1 0 3.332530 0.385519 -1.197880 17 16 0 -1.530884 0.362745 -0.961983 18 8 0 -2.778088 0.593360 -0.342864 19 8 0 -0.903228 -0.735235 -1.587145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457298 0.000000 3 C 2.435573 1.347391 0.000000 4 C 2.874191 2.472132 1.474654 0.000000 5 C 2.471989 2.880465 2.528821 1.487787 0.000000 6 C 1.348549 2.440037 2.831227 2.525134 1.473903 7 H 1.090775 2.185164 3.393848 3.963591 3.473890 8 H 2.184518 1.088704 2.134799 3.473359 3.967713 9 H 3.440146 2.130534 1.091076 2.188807 3.500761 10 H 2.130298 3.442830 3.922168 3.499216 2.189710 11 C 3.677776 4.223487 3.783211 2.487653 1.343583 12 H 4.602192 4.923201 4.221840 2.771702 2.140116 13 C 4.216830 3.676569 2.442117 1.343334 2.485687 14 H 4.874440 4.043085 2.700355 2.136291 3.486083 15 H 4.048635 4.883578 4.666345 3.487854 2.137730 16 H 4.918853 4.602919 3.453037 2.141268 2.770861 17 S 3.063376 3.399752 3.575975 3.501116 3.152711 18 O 3.301577 3.947218 4.524141 4.646770 4.086813 19 O 3.451033 3.165482 2.973735 3.103411 3.385304 6 7 8 9 10 6 C 0.000000 7 H 2.135610 0.000000 8 H 3.396017 2.460773 0.000000 9 H 3.921916 4.306941 2.494061 0.000000 10 H 1.091016 2.491186 4.306655 5.012840 0.000000 11 C 2.442621 4.575824 5.309959 4.660776 2.640983 12 H 3.452453 5.562639 6.006499 4.925486 3.721075 13 C 3.779052 5.305411 4.574422 2.637816 4.659347 14 H 4.661271 5.935426 4.763392 2.434966 5.613643 15 H 2.704831 4.768909 5.942382 5.615928 2.443182 16 H 4.219687 6.003917 5.562501 3.717913 4.926798 17 S 2.913829 3.572928 4.041373 4.307397 3.342408 18 O 3.359436 3.369431 4.375646 5.304001 3.480708 19 O 3.527129 4.136020 3.716258 3.399920 4.261411 11 12 13 14 15 11 C 0.000000 12 H 1.080163 0.000000 13 C 2.943118 2.700290 0.000000 14 H 4.023532 3.723995 1.080532 0.000000 15 H 1.079533 1.799868 4.022564 5.102975 0.000000 16 H 2.701396 2.082179 1.080171 1.801438 3.723533 17 S 3.841255 4.502310 4.409339 5.046445 4.183139 18 O 4.761403 5.572464 5.697444 6.353654 4.855367 19 O 4.221739 4.659689 3.782420 4.161024 4.855014 16 17 18 19 16 H 0.000000 17 S 4.869185 0.000000 18 O 6.173646 1.411386 0.000000 19 O 4.398780 1.410794 2.613139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3816552 0.8013391 0.7789787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8793141244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000419 -0.000107 0.000411 Rot= 1.000000 0.000054 -0.000017 -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) = -0.106302717708E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384295 -0.000123366 0.000379354 2 6 0.000591569 -0.000110131 0.000590378 3 6 0.000695547 -0.000105098 0.000695155 4 6 0.000409633 -0.000071250 0.000384072 5 6 0.000306835 -0.000076075 0.000324103 6 6 0.000341029 -0.000096653 0.000363003 7 1 0.000027348 -0.000011410 0.000024362 8 1 0.000061725 -0.000008630 0.000060830 9 1 0.000077601 -0.000000104 0.000088365 10 1 0.000021845 -0.000008618 0.000024340 11 6 0.000148048 -0.000064313 0.000176621 12 1 0.000007998 -0.000003201 0.000010468 13 6 0.000172056 -0.000004802 0.000122781 14 1 0.000020350 0.000001346 0.000013107 15 1 0.000005383 -0.000006678 0.000008267 16 1 -0.000012521 -0.000004671 -0.000010140 17 16 -0.001660056 0.000111039 -0.001706686 18 8 -0.000232242 0.000331517 0.000048907 19 8 -0.001366442 0.000251099 -0.001597288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706686 RMS 0.000481848 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004568659 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 7.27528 # 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 -0.471602 -0.376460 1.824601 2 6 0 0.045119 -1.637394 1.307859 3 6 0 1.083395 -1.650532 0.449344 4 6 0 1.751744 -0.414061 0.003534 5 6 0 1.212956 0.873926 0.517539 6 6 0 0.068511 0.798686 1.443178 7 1 0 -1.309222 -0.425836 2.521483 8 1 0 -0.444614 -2.552663 1.636137 9 1 0 1.469116 -2.584199 0.037159 10 1 0 -0.307864 1.747420 1.828530 11 6 0 1.722626 2.067703 0.170620 12 1 0 2.560467 2.188608 -0.500310 13 6 0 2.798388 -0.479926 -0.835980 14 1 0 3.190650 -1.409787 -1.222016 15 1 0 1.341811 3.007617 0.540670 16 1 0 3.331628 0.385972 -1.200186 17 16 0 -1.540559 0.363494 -0.972186 18 8 0 -2.781281 0.597308 -0.342018 19 8 0 -0.919126 -0.732656 -1.605819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457387 0.000000 3 C 2.435695 1.347308 0.000000 4 C 2.874190 2.471918 1.474550 0.000000 5 C 2.471763 2.880135 2.528700 1.487752 0.000000 6 C 1.348397 2.439948 2.831318 2.525194 1.473846 7 H 1.090729 2.185176 3.393856 3.963549 3.473695 8 H 2.184516 1.088725 2.134743 3.473183 3.967406 9 H 3.440268 2.130466 1.091059 2.188723 3.500716 10 H 2.130186 3.442770 3.922223 3.499229 2.189654 11 C 3.677530 4.223161 3.783065 2.487553 1.343585 12 H 4.601981 4.922879 4.221680 2.771602 2.140138 13 C 4.216899 3.676448 2.442044 1.343348 2.485664 14 H 4.874601 4.043073 2.700357 2.136327 3.486068 15 H 4.048323 4.883248 4.666205 3.487756 2.137703 16 H 4.918861 4.602764 3.452948 2.141267 2.770821 17 S 3.084188 3.422942 3.600303 3.520779 3.172013 18 O 3.313167 3.962893 4.540348 4.657316 4.095031 19 O 3.477777 3.199661 3.012686 3.134496 3.411088 6 7 8 9 10 6 C 0.000000 7 H 2.135497 0.000000 8 H 3.395891 2.460646 0.000000 9 H 3.922052 4.306919 2.494010 0.000000 10 H 1.090986 2.491173 4.306557 5.012942 0.000000 11 C 2.442520 4.575631 5.309657 4.660716 2.640859 12 H 3.452371 5.562467 6.006211 4.925404 3.720949 13 C 3.779105 5.305464 4.574348 2.637670 4.659344 14 H 4.661369 5.935554 4.763439 2.434841 5.613679 15 H 2.704660 4.768668 5.942060 5.615882 2.442971 16 H 4.219672 6.003944 5.562401 3.717780 4.926719 17 S 2.934703 3.589189 4.063055 4.331953 3.358393 18 O 3.368797 3.378375 4.392656 5.322747 3.485947 19 O 3.552015 4.157034 3.748048 3.439663 4.280090 11 12 13 14 15 11 C 0.000000 12 H 1.080158 0.000000 13 C 2.942945 2.700066 0.000000 14 H 4.023365 3.723766 1.080525 0.000000 15 H 1.079534 1.799871 4.022404 5.102815 0.000000 16 H 2.701151 2.081829 1.080171 1.801416 3.723301 17 S 3.854700 4.513549 4.422259 5.058783 4.193826 18 O 4.765505 5.575980 5.704134 6.361351 4.856811 19 O 4.239882 4.675842 3.804791 4.182830 4.869177 16 17 18 19 16 H 0.000000 17 S 4.877571 0.000000 18 O 6.176469 1.411088 0.000000 19 O 4.414156 1.410395 2.614119 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754410 0.7951612 0.7741221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4166751497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 -0.000014 -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) = -0.108787346039E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-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 0.000369592 -0.000113333 0.000363858 2 6 0.000551380 -0.000099751 0.000549195 3 6 0.000618932 -0.000089566 0.000609336 4 6 0.000367843 -0.000061507 0.000341522 5 6 0.000279282 -0.000067353 0.000291722 6 6 0.000307333 -0.000087244 0.000323227 7 1 0.000027394 -0.000010639 0.000025139 8 1 0.000058236 -0.000007419 0.000056890 9 1 0.000067857 -0.000000190 0.000075324 10 1 0.000018663 -0.000008078 0.000020374 11 6 0.000154396 -0.000056292 0.000181046 12 1 0.000009827 -0.000002735 0.000012109 13 6 0.000172890 -0.000005324 0.000127797 14 1 0.000019976 0.000001151 0.000013554 15 1 0.000007154 -0.000005853 0.000010128 16 1 -0.000008285 -0.000004156 -0.000006294 17 16 -0.001557238 0.000116496 -0.001607528 18 8 -0.000202266 0.000290702 0.000043153 19 8 -0.001262966 0.000211092 -0.001430551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001607528 RMS 0.000444307 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004602433 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 7.57844 # 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 -0.465157 -0.378168 1.830939 2 6 0 0.054659 -1.639121 1.317139 3 6 0 1.093680 -1.652018 0.459636 4 6 0 1.757798 -0.414988 0.009388 5 6 0 1.217647 0.872742 0.522514 6 6 0 0.073746 0.797113 1.448708 7 1 0 -1.303454 -0.427917 2.526908 8 1 0 -0.432799 -2.554752 1.647847 9 1 0 1.483011 -2.585910 0.051418 10 1 0 -0.304208 1.745823 1.832488 11 6 0 1.725429 2.066816 0.173844 12 1 0 2.562738 2.188128 -0.497667 13 6 0 2.801566 -0.480078 -0.833779 14 1 0 3.194822 -1.409769 -1.219191 15 1 0 1.343454 3.006614 0.542994 16 1 0 3.331245 0.386368 -1.201857 17 16 0 -1.550433 0.364318 -0.982706 18 8 0 -2.784415 0.601110 -0.341149 19 8 0 -0.935141 -0.730333 -1.624054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457465 0.000000 3 C 2.435804 1.347235 0.000000 4 C 2.874184 2.471719 1.474455 0.000000 5 C 2.471554 2.879831 2.528583 1.487720 0.000000 6 C 1.348259 2.439859 2.831391 2.525245 1.473792 7 H 1.090683 2.185184 3.393861 3.963501 3.473508 8 H 2.184511 1.088744 2.134693 3.473018 3.967123 9 H 3.440374 2.130409 1.091043 2.188647 3.500660 10 H 2.130081 3.442705 3.922262 3.499238 2.189599 11 C 3.677306 4.222862 3.782923 2.487458 1.343587 12 H 4.601785 4.922582 4.221525 2.771506 2.140158 13 C 4.216941 3.676320 2.441975 1.343361 2.485650 14 H 4.874724 4.043042 2.700359 2.136359 3.486060 15 H 4.048039 4.882944 4.666067 3.487661 2.137675 16 H 4.918845 4.602604 3.452864 2.141266 2.770796 17 S 3.105754 3.446647 3.624541 3.540616 3.191622 18 O 3.325043 3.978555 4.556036 4.667658 4.103194 19 O 3.504551 3.233607 3.050799 3.165359 3.436874 6 7 8 9 10 6 C 0.000000 7 H 2.135391 0.000000 8 H 3.395769 2.460532 0.000000 9 H 3.922154 4.306898 2.493969 0.000000 10 H 1.090957 2.491156 4.306458 5.013010 0.000000 11 C 2.442434 4.575449 5.309381 4.660645 2.640751 12 H 3.452300 5.562300 6.005946 4.925316 3.720838 13 C 3.779149 5.305481 4.574261 2.637555 4.659340 14 H 4.661451 5.935636 4.763458 2.434760 5.613708 15 H 2.704509 4.768442 5.941765 5.615821 2.442781 16 H 4.219657 6.003931 5.562287 3.717675 4.926650 17 S 2.955848 3.606387 4.085326 4.356035 3.374455 18 O 3.378030 3.387904 4.409724 5.340611 3.490915 19 O 3.576703 4.178228 3.779707 3.478193 4.298501 11 12 13 14 15 11 C 0.000000 12 H 1.080152 0.000000 13 C 2.942795 2.699876 0.000000 14 H 4.023220 3.723571 1.080517 0.000000 15 H 1.079535 1.799874 4.022264 5.102675 0.000000 16 H 2.700944 2.081543 1.080171 1.801394 3.723104 17 S 3.868769 4.525452 4.435660 5.071563 4.205243 18 O 4.769927 5.579889 5.710940 6.369134 4.858751 19 O 4.258534 4.692687 3.827550 4.205013 4.883939 16 17 18 19 16 H 0.000000 17 S 4.886644 0.000000 18 O 6.179662 1.410808 0.000000 19 O 4.430273 1.410026 2.615033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3693708 0.7890291 0.7691424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9568651047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 -0.000012 -0.000039 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) = -0.111064149586E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-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 0.000353580 -0.000103035 0.000347824 2 6 0.000510147 -0.000089455 0.000506471 3 6 0.000550173 -0.000076079 0.000534064 4 6 0.000331315 -0.000052741 0.000304907 5 6 0.000256420 -0.000059237 0.000265564 6 6 0.000281781 -0.000078604 0.000294167 7 1 0.000027097 -0.000009802 0.000025483 8 1 0.000054266 -0.000006310 0.000052479 9 1 0.000059279 -0.000000310 0.000064099 10 1 0.000016695 -0.000007555 0.000017966 11 6 0.000156780 -0.000048966 0.000181625 12 1 0.000010788 -0.000002307 0.000012904 13 6 0.000170384 -0.000004743 0.000128982 14 1 0.000019211 0.000001066 0.000013442 15 1 0.000008442 -0.000005088 0.000011450 16 1 -0.000004913 -0.000003561 -0.000003296 17 16 -0.001463297 0.000119496 -0.001516086 18 8 -0.000173840 0.000254192 0.000036653 19 8 -0.001164306 0.000173038 -0.001278698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516086 RMS 0.000410083 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004754847 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 7.88160 # 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 -0.458447 -0.379867 1.837542 2 6 0 0.064255 -1.640800 1.326434 3 6 0 1.103641 -1.653397 0.469468 4 6 0 1.763769 -0.415847 0.015088 5 6 0 1.222370 0.871619 0.527480 6 6 0 0.079029 0.795578 1.454252 7 1 0 -1.297231 -0.430005 2.532825 8 1 0 -0.420902 -2.556788 1.659584 9 1 0 1.496173 -2.587437 0.064715 10 1 0 -0.300557 1.744254 1.836415 11 6 0 1.728493 2.065970 0.177344 12 1 0 2.565332 2.187684 -0.494668 13 6 0 2.804934 -0.480211 -0.831367 14 1 0 3.199157 -1.409732 -1.216177 15 1 0 1.345502 3.005637 0.545776 16 1 0 3.331335 0.386734 -1.202951 17 16 0 -1.560509 0.365205 -0.993564 18 8 0 -2.787474 0.604765 -0.340269 19 8 0 -0.951230 -0.728300 -1.641815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457532 0.000000 3 C 2.435903 1.347172 0.000000 4 C 2.874174 2.471535 1.474368 0.000000 5 C 2.471361 2.879550 2.528471 1.487692 0.000000 6 C 1.348133 2.439773 2.831450 2.525290 1.473742 7 H 1.090638 2.185188 3.393864 3.963448 3.473330 8 H 2.184505 1.088761 2.134648 3.472864 3.966860 9 H 3.440467 2.130362 1.091026 2.188578 3.500598 10 H 2.129982 3.442639 3.922289 3.499245 2.189546 11 C 3.677103 4.222587 3.782786 2.487365 1.343589 12 H 4.601604 4.922305 4.221374 2.771412 2.140178 13 C 4.216965 3.676192 2.441912 1.343374 2.485643 14 H 4.874821 4.043003 2.700363 2.136389 3.486056 15 H 4.047781 4.882663 4.665932 3.487568 2.137646 16 H 4.918813 4.602444 3.452787 2.141265 2.770783 17 S 3.128072 3.470779 3.648686 3.560652 3.211611 18 O 3.337173 3.994098 4.571186 4.677792 4.111332 19 O 3.531312 3.267165 3.088011 3.195962 3.462675 6 7 8 9 10 6 C 0.000000 7 H 2.135291 0.000000 8 H 3.395652 2.460428 0.000000 9 H 3.922231 4.306876 2.493937 0.000000 10 H 1.090927 2.491134 4.306358 5.013054 0.000000 11 C 2.442360 4.575280 5.309127 4.660564 2.640656 12 H 3.452238 5.562140 6.005698 4.925220 3.720739 13 C 3.779186 5.305475 4.574169 2.637464 4.659333 14 H 4.661521 5.935687 4.763461 2.434713 5.613728 15 H 2.704375 4.768232 5.941492 5.615746 2.442611 16 H 4.219641 6.003891 5.562167 3.717592 4.926586 17 S 2.977434 3.624513 4.108034 4.379652 3.390875 18 O 3.387264 3.397976 4.426680 5.357592 3.495875 19 O 3.601287 4.199561 3.811017 3.515454 4.316826 11 12 13 14 15 11 C 0.000000 12 H 1.080146 0.000000 13 C 2.942663 2.699711 0.000000 14 H 4.023091 3.723401 1.080509 0.000000 15 H 1.079536 1.799877 4.022139 5.102549 0.000000 16 H 2.700769 2.081309 1.080170 1.801371 3.722933 17 S 3.883447 4.537939 4.449509 5.084720 4.217386 18 O 4.774621 5.584085 5.717812 6.376924 4.861147 19 O 4.277640 4.710109 3.850603 4.227438 4.899267 16 17 18 19 16 H 0.000000 17 S 4.896370 0.000000 18 O 6.183169 1.410541 0.000000 19 O 4.447051 1.409682 2.615889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634331 0.7829470 0.7640508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5000344994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 -0.000011 -0.000037 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) = -0.113152223220E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-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 0.000337038 -0.000092794 0.000332017 2 6 0.000468952 -0.000079446 0.000463573 3 6 0.000488365 -0.000064306 0.000467949 4 6 0.000299305 -0.000044781 0.000273396 5 6 0.000237447 -0.000051653 0.000244572 6 6 0.000262908 -0.000070509 0.000273718 7 1 0.000026578 -0.000008930 0.000025539 8 1 0.000049996 -0.000005351 0.000047837 9 1 0.000051692 -0.000000447 0.000054420 10 1 0.000015663 -0.000006972 0.000016802 11 6 0.000156070 -0.000042238 0.000179344 12 1 0.000011076 -0.000001909 0.000013040 13 6 0.000165301 -0.000003417 0.000127391 14 1 0.000018151 0.000001045 0.000012922 15 1 0.000009339 -0.000004381 0.000012351 16 1 -0.000002244 -0.000002928 -0.000000967 17 16 -0.001377344 0.000120108 -0.001431551 18 8 -0.000146824 0.000221616 0.000029559 19 8 -0.001071469 0.000137293 -0.001141913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001431551 RMS 0.000379012 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005045278 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 8.18476 # 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 -0.451489 -0.381539 1.844407 2 6 0 0.073832 -1.642412 1.335672 3 6 0 1.113261 -1.654666 0.478841 4 6 0 1.769663 -0.416631 0.020655 5 6 0 1.227156 0.870561 0.532487 6 6 0 0.084447 0.794089 1.459927 7 1 0 -1.290577 -0.432080 2.539223 8 1 0 -0.409058 -2.558746 1.671202 9 1 0 1.508598 -2.588788 0.077062 10 1 0 -0.296737 1.742716 1.840529 11 6 0 1.731783 2.065176 0.181088 12 1 0 2.568153 2.187290 -0.491425 13 6 0 2.808454 -0.480313 -0.828781 14 1 0 3.203584 -1.409659 -1.213056 15 1 0 1.347923 3.004699 0.548983 16 1 0 3.331857 0.387090 -1.203513 17 16 0 -1.570790 0.366138 -1.004774 18 8 0 -2.790439 0.608270 -0.339388 19 8 0 -0.967356 -0.726588 -1.659081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457592 0.000000 3 C 2.435994 1.347116 0.000000 4 C 2.874164 2.471366 1.474289 0.000000 5 C 2.471182 2.879288 2.528364 1.487666 0.000000 6 C 1.348018 2.439690 2.831500 2.525332 1.473695 7 H 1.090593 2.185189 3.393867 3.963394 3.473161 8 H 2.184498 1.088776 2.134606 3.472720 3.966613 9 H 3.440551 2.130323 1.091008 2.188515 3.500531 10 H 2.129888 3.442571 3.922308 3.499247 2.189493 11 C 3.676917 4.222330 3.782652 2.487276 1.343590 12 H 4.601437 4.922045 4.221226 2.771320 2.140196 13 C 4.216979 3.676069 2.441855 1.343385 2.485641 14 H 4.874901 4.042961 2.700369 2.136416 3.486057 15 H 4.047545 4.882400 4.665798 3.487478 2.137616 16 H 4.918772 4.602289 3.452716 2.141263 2.770778 17 S 3.151140 3.495245 3.672723 3.580902 3.232045 18 O 3.349533 4.009420 4.585767 4.687706 4.119471 19 O 3.558033 3.300204 3.124261 3.226276 3.488515 6 7 8 9 10 6 C 0.000000 7 H 2.135195 0.000000 8 H 3.395539 2.460334 0.000000 9 H 3.922292 4.306855 2.493910 0.000000 10 H 1.090896 2.491110 4.306259 5.013080 0.000000 11 C 2.442296 4.575123 5.308889 4.660473 2.640572 12 H 3.452185 5.561989 6.005464 4.925114 3.720652 13 C 3.779219 5.305453 4.574077 2.637393 4.659322 14 H 4.661583 5.935717 4.763457 2.434693 5.613742 15 H 2.704254 4.768039 5.941236 5.615659 2.442458 16 H 4.219625 6.003833 5.562049 3.717525 4.926522 17 S 2.999617 3.643568 4.131031 4.402792 3.407921 18 O 3.396621 3.408565 4.443359 5.373670 3.501079 19 O 3.625873 4.221014 3.841782 3.551384 4.335257 11 12 13 14 15 11 C 0.000000 12 H 1.080139 0.000000 13 C 2.942545 2.699566 0.000000 14 H 4.022973 3.723246 1.080500 0.000000 15 H 1.079537 1.799880 4.022026 5.102432 0.000000 16 H 2.700617 2.081114 1.080168 1.801347 3.722784 17 S 3.898716 4.550930 4.463768 5.098184 4.230255 18 O 4.779536 5.588464 5.724694 6.384642 4.863962 19 O 4.297152 4.727993 3.873859 4.249972 4.915136 16 17 18 19 16 H 0.000000 17 S 4.906718 0.000000 18 O 6.186934 1.410288 0.000000 19 O 4.464420 1.409361 2.616690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576145 0.7769185 0.7588612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0463144607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000474 -0.000093 0.000461 Rot= 1.000000 0.000034 -0.000011 -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) = -0.115069689977E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320646 -0.000082849 0.000317066 2 6 0.000428688 -0.000069875 0.000421664 3 6 0.000432649 -0.000053962 0.000409681 4 6 0.000271073 -0.000037490 0.000246192 5 6 0.000221613 -0.000044549 0.000227761 6 6 0.000249339 -0.000062806 0.000259980 7 1 0.000025938 -0.000008052 0.000025436 8 1 0.000045591 -0.000004562 0.000043166 9 1 0.000044940 -0.000000593 0.000046031 10 1 0.000015323 -0.000006296 0.000016591 11 6 0.000153093 -0.000036033 0.000175073 12 1 0.000010864 -0.000001537 0.000012695 13 6 0.000158398 -0.000001624 0.000123950 14 1 0.000016895 0.000001056 0.000012131 15 1 0.000009941 -0.000003731 0.000012937 16 1 -0.000000135 -0.000002273 0.000000842 17 16 -0.001298588 0.000118413 -0.001353259 18 8 -0.000121106 0.000192630 0.000022047 19 8 -0.000985162 0.000104134 -0.001019984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353259 RMS 0.000350922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005487640 at pt 143 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 8.48792 # 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 -0.444293 -0.383165 1.851539 2 6 0 0.083320 -1.643940 1.344786 3 6 0 1.122518 -1.655822 0.487747 4 6 0 1.775480 -0.417337 0.026108 5 6 0 1.232033 0.869576 0.537581 6 6 0 0.090074 0.792655 1.465838 7 1 0 -1.283506 -0.434120 2.546104 8 1 0 -0.397396 -2.560606 1.682570 9 1 0 1.520261 -2.589967 0.088456 10 1 0 -0.292589 1.741215 1.845030 11 6 0 1.735268 2.064444 0.185044 12 1 0 2.571108 2.186956 -0.488042 13 6 0 2.812092 -0.480368 -0.826051 14 1 0 3.208036 -1.409534 -1.209897 15 1 0 1.350694 3.003812 0.552589 16 1 0 3.332778 0.387453 -1.203580 17 16 0 -1.581270 0.367095 -1.016345 18 8 0 -2.793288 0.611623 -0.338518 19 8 0 -0.983483 -0.725226 -1.675843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457645 0.000000 3 C 2.436079 1.347067 0.000000 4 C 2.874154 2.471209 1.474217 0.000000 5 C 2.471015 2.879042 2.528262 1.487644 0.000000 6 C 1.347911 2.439609 2.831544 2.525370 1.473651 7 H 1.090548 2.185187 3.393868 3.963339 3.472999 8 H 2.184490 1.088788 2.134566 3.472586 3.966381 9 H 3.440627 2.130290 1.090991 2.188458 3.500461 10 H 2.129799 3.442503 3.922321 3.499247 2.189440 11 C 3.676748 4.222090 3.782521 2.487190 1.343591 12 H 4.601283 4.921800 4.221080 2.771230 2.140214 13 C 4.216987 3.675953 2.441805 1.343395 2.485644 14 H 4.874970 4.042920 2.700377 2.136441 3.486059 15 H 4.047328 4.882153 4.665668 3.487390 2.137585 16 H 4.918727 4.602142 3.452652 2.141260 2.770779 17 S 3.174958 3.519952 3.696614 3.601362 3.252974 18 O 3.362102 4.024420 4.599735 4.697377 4.127626 19 O 3.584711 3.332612 3.159489 3.256272 3.514420 6 7 8 9 10 6 C 0.000000 7 H 2.135105 0.000000 8 H 3.395431 2.460249 0.000000 9 H 3.922340 4.306835 2.493886 0.000000 10 H 1.090863 2.491084 4.306162 5.013094 0.000000 11 C 2.442241 4.574977 5.308664 4.660375 2.640498 12 H 3.452137 5.561846 6.005240 4.925000 3.720574 13 C 3.779249 5.305421 4.573989 2.637339 4.659307 14 H 4.661639 5.935733 4.763451 2.434692 5.613748 15 H 2.704146 4.767860 5.940995 5.615563 2.442321 16 H 4.219610 6.003765 5.561934 3.717473 4.926457 17 S 3.022536 3.663557 4.154170 4.425415 3.425838 18 O 3.406208 3.419658 4.459611 5.388803 3.506758 19 O 3.650568 4.242593 3.871828 3.585909 4.353988 11 12 13 14 15 11 C 0.000000 12 H 1.080131 0.000000 13 C 2.942436 2.699434 0.000000 14 H 4.022863 3.723103 1.080490 0.000000 15 H 1.079537 1.799883 4.021921 5.102323 0.000000 16 H 2.700484 2.080949 1.080165 1.801323 3.722650 17 S 3.914556 4.564344 4.478396 5.111880 4.243847 18 O 4.784624 5.592922 5.731529 6.392204 4.867158 19 O 4.317031 4.746239 3.897241 4.272494 4.931532 16 17 18 19 16 H 0.000000 17 S 4.917656 0.000000 18 O 6.190903 1.410047 0.000000 19 O 4.482320 1.409061 2.617442 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519002 0.7709468 0.7535898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5958635627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 -0.000011 -0.000032 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) = -0.116833737448E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304914 -0.000073369 0.000303412 2 6 0.000390046 -0.000060833 0.000381626 3 6 0.000382238 -0.000044810 0.000358111 4 6 0.000245974 -0.000030778 0.000222581 5 6 0.000208247 -0.000037898 0.000214260 6 6 0.000239852 -0.000055421 0.000251288 7 1 0.000025266 -0.000007190 0.000025269 8 1 0.000041190 -0.000003939 0.000038617 9 1 0.000038887 -0.000000738 0.000038717 10 1 0.000015480 -0.000005527 0.000017067 11 6 0.000148565 -0.000030288 0.000169537 12 1 0.000010300 -0.000001191 0.000012027 13 6 0.000150351 0.000000444 0.000119410 14 1 0.000015521 0.000001087 0.000011178 15 1 0.000010324 -0.000003132 0.000013293 16 1 0.000001550 -0.000001619 0.000002266 17 16 -0.001226277 0.000114486 -0.001280631 18 8 -0.000096606 0.000166927 0.000014302 19 8 -0.000905823 0.000073788 -0.000912332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280631 RMS 0.000325628 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 = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006084777 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 8.79108 # 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 -0.436867 -0.384725 1.858948 2 6 0 0.092653 -1.645369 1.353720 3 6 0 1.131378 -1.656856 0.496170 4 6 0 1.781212 -0.417955 0.031456 5 6 0 1.237018 0.868671 0.542800 6 6 0 0.095978 0.791288 1.472082 7 1 0 -1.276022 -0.436103 2.553483 8 1 0 -0.386030 -2.562346 1.693573 9 1 0 1.531123 -2.590978 0.098873 10 1 0 -0.287969 1.739759 1.850099 11 6 0 1.738917 2.063784 0.189187 12 1 0 2.574115 2.186695 -0.484611 13 6 0 2.815815 -0.480366 -0.823201 14 1 0 3.212449 -1.409344 -1.206761 15 1 0 1.353792 3.002988 0.556573 16 1 0 3.334072 0.387840 -1.203172 17 16 0 -1.591939 0.368054 -1.028276 18 8 0 -2.795994 0.614824 -0.337669 19 8 0 -0.999581 -0.724240 -1.692106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457693 0.000000 3 C 2.436160 1.347024 0.000000 4 C 2.874145 2.471064 1.474150 0.000000 5 C 2.470858 2.878812 2.528166 1.487625 0.000000 6 C 1.347812 2.439532 2.831584 2.525408 1.473609 7 H 1.090504 2.185183 3.393869 3.963285 3.472845 8 H 2.184483 1.088800 2.134529 3.472461 3.966162 9 H 3.440697 2.130261 1.090974 2.188405 3.500391 10 H 2.129715 3.442435 3.922330 3.499244 2.189387 11 C 3.676593 4.221864 3.782394 2.487106 1.343592 12 H 4.601140 4.921567 4.220937 2.771141 2.140231 13 C 4.216991 3.675844 2.441761 1.343405 2.485651 14 H 4.875031 4.042882 2.700388 2.136463 3.486064 15 H 4.047128 4.881919 4.665540 3.487304 2.137554 16 H 4.918680 4.602003 3.452594 2.141258 2.770785 17 S 3.199520 3.544803 3.720302 3.622015 3.274430 18 O 3.374864 4.039004 4.613032 4.706773 4.135801 19 O 3.611357 3.364299 3.193636 3.285923 3.540415 6 7 8 9 10 6 C 0.000000 7 H 2.135018 0.000000 8 H 3.395328 2.460170 0.000000 9 H 3.922380 4.306815 2.493865 0.000000 10 H 1.090830 2.491059 4.306069 5.013100 0.000000 11 C 2.442194 4.574843 5.308452 4.660272 2.640434 12 H 3.452096 5.561712 6.005026 4.924880 3.720504 13 C 3.779278 5.305383 4.573905 2.637297 4.659289 14 H 4.661692 5.935739 4.763445 2.434707 5.613749 15 H 2.704046 4.767695 5.940765 5.615460 2.442199 16 H 4.219597 6.003690 5.561824 3.717432 4.926391 17 S 3.046306 3.684491 4.177310 4.447454 3.444844 18 O 3.416116 3.431257 4.475297 5.402932 3.513118 19 O 3.675481 4.264325 3.901013 3.618947 4.373202 11 12 13 14 15 11 C 0.000000 12 H 1.080123 0.000000 13 C 2.942335 2.699311 0.000000 14 H 4.022758 3.722965 1.080480 0.000000 15 H 1.079537 1.799886 4.021822 5.102218 0.000000 16 H 2.700364 2.080804 1.080162 1.801298 3.722528 17 S 3.930944 4.578103 4.493347 5.125733 4.258163 18 O 4.789832 5.597360 5.738257 6.399528 4.870700 19 O 4.337247 4.764754 3.920678 4.294895 4.948449 16 17 18 19 16 H 0.000000 17 S 4.929154 0.000000 18 O 6.195024 1.409817 0.000000 19 O 4.500702 1.408781 2.618146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3462757 0.7650358 0.7482551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1488991257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 -0.000011 -0.000029 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) = -0.118460553110E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290192 -0.000064447 0.000291268 2 6 0.000353509 -0.000052357 0.000344060 3 6 0.000336466 -0.000036670 0.000312284 4 6 0.000223466 -0.000024571 0.000201963 5 6 0.000196778 -0.000031674 0.000203319 6 6 0.000233391 -0.000048338 0.000246239 7 1 0.000024626 -0.000006362 0.000025098 8 1 0.000036904 -0.000003452 0.000034300 9 1 0.000033419 -0.000000865 0.000032299 10 1 0.000015978 -0.000004701 0.000017995 11 6 0.000143069 -0.000024964 0.000163304 12 1 0.000009488 -0.000000872 0.000011170 13 6 0.000141726 0.000002642 0.000114345 14 1 0.000014102 0.000001131 0.000010158 15 1 0.000010559 -0.000002586 0.000013489 16 1 0.000002917 -0.000000978 0.000003405 17 16 -0.001159706 0.000108456 -0.001213081 18 8 -0.000073250 0.000144209 0.000006472 19 8 -0.000833633 0.000046398 -0.000818088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213081 RMS 0.000302921 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006833950 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 9.09424 # 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 -0.429214 -0.386203 1.866650 2 6 0 0.101772 -1.646682 1.362425 3 6 0 1.139801 -1.657764 0.504088 4 6 0 1.786849 -0.418479 0.036707 5 6 0 1.242125 0.867855 0.548172 6 6 0 0.102214 0.790002 1.478738 7 1 0 -1.268118 -0.438009 2.561386 8 1 0 -0.375064 -2.563951 1.704116 9 1 0 1.541129 -2.591818 0.108281 10 1 0 -0.282759 1.738363 1.855889 11 6 0 1.742705 2.063206 0.193493 12 1 0 2.577101 2.186517 -0.481211 13 6 0 2.819595 -0.480296 -0.820251 14 1 0 3.216768 -1.409079 -1.203696 15 1 0 1.357200 3.002239 0.560921 16 1 0 3.335721 0.388262 -1.202299 17 16 0 -1.602778 0.368987 -1.040559 18 8 0 -2.798528 0.617871 -0.336852 19 8 0 -1.015625 -0.723649 -1.707884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457737 0.000000 3 C 2.436237 1.346985 0.000000 4 C 2.874138 2.470930 1.474090 0.000000 5 C 2.470712 2.878595 2.528075 1.487608 0.000000 6 C 1.347720 2.439459 2.831622 2.525445 1.473570 7 H 1.090459 2.185177 3.393870 3.963232 3.472698 8 H 2.184476 1.088810 2.134493 3.472344 3.965955 9 H 3.440763 2.130236 1.090956 2.188356 3.500321 10 H 2.129635 3.442369 3.922336 3.499239 2.189333 11 C 3.676451 4.221651 3.782272 2.487025 1.343593 12 H 4.601007 4.921347 4.220798 2.771054 2.140247 13 C 4.216996 3.675744 2.441723 1.343414 2.485660 14 H 4.875088 4.042849 2.700399 2.136482 3.486070 15 H 4.046943 4.881698 4.665417 3.487221 2.137522 16 H 4.918636 4.601872 3.452541 2.141254 2.770795 17 S 3.224814 3.569698 3.743713 3.642825 3.296424 18 O 3.387806 4.053083 4.625595 4.715851 4.143988 19 O 3.637999 3.395197 3.226647 3.315205 3.566526 6 7 8 9 10 6 C 0.000000 7 H 2.134935 0.000000 8 H 3.395230 2.460098 0.000000 9 H 3.922414 4.306795 2.493845 0.000000 10 H 1.090796 2.491035 4.305979 5.013100 0.000000 11 C 2.442154 4.574719 5.308250 4.660166 2.640377 12 H 3.452060 5.561586 6.004821 4.924756 3.720441 13 C 3.779307 5.305342 4.573827 2.637266 4.659268 14 H 4.661743 5.935741 4.763439 2.434732 5.613746 15 H 2.703955 4.767543 5.940548 5.615353 2.442088 16 H 4.219587 6.003614 5.561721 3.717399 4.926326 17 S 3.071011 3.706379 4.200315 4.468819 3.465119 18 O 3.426412 3.443373 4.490291 5.415982 3.520328 19 O 3.700711 4.286258 3.929220 3.650411 4.393071 11 12 13 14 15 11 C 0.000000 12 H 1.080114 0.000000 13 C 2.942239 2.699193 0.000000 14 H 4.022656 3.722831 1.080470 0.000000 15 H 1.079537 1.799889 4.021727 5.102117 0.000000 16 H 2.700254 2.080671 1.080157 1.801274 3.722414 17 S 3.947851 4.592132 4.508570 5.139665 4.273199 18 O 4.795108 5.601685 5.744820 6.406538 4.874555 19 O 4.357773 4.783458 3.944113 4.317078 4.965885 16 17 18 19 16 H 0.000000 17 S 4.941185 0.000000 18 O 6.199252 1.409597 0.000000 19 O 4.519533 1.408519 2.618806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407276 0.7591901 0.7428769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7057179749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 -0.000012 -0.000026 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) = -0.119965192391E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-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 0.000276662 -0.000056152 0.000280630 2 6 0.000319367 -0.000044432 0.000309321 3 6 0.000294790 -0.000029396 0.000271412 4 6 0.000203115 -0.000018829 0.000183839 5 6 0.000186741 -0.000025857 0.000194317 6 6 0.000229060 -0.000041584 0.000243652 7 1 0.000024059 -0.000005587 0.000024945 8 1 0.000032814 -0.000003066 0.000030278 9 1 0.000028445 -0.000000945 0.000026647 10 1 0.000016696 -0.000003873 0.000019176 11 6 0.000137056 -0.000020036 0.000156795 12 1 0.000008505 -0.000000581 0.000010235 13 6 0.000132964 0.000004868 0.000109154 14 1 0.000012688 0.000001191 0.000009136 15 1 0.000010699 -0.000002094 0.000013574 16 1 0.000004047 -0.000000365 0.000004341 17 16 -0.001098136 0.000100500 -0.001149990 18 8 -0.000051033 0.000124213 -0.000001292 19 8 -0.000768539 0.000022026 -0.000736170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149990 RMS 0.000282562 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 = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007721391 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 9.39739 # 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 -0.421338 -0.387581 1.874657 2 6 0 0.110624 -1.647867 1.370859 3 6 0 1.147746 -1.658536 0.511475 4 6 0 1.792372 -0.418900 0.041858 5 6 0 1.247359 0.867139 0.553719 6 6 0 0.108823 0.788808 1.485869 7 1 0 -1.259789 -0.439818 2.569838 8 1 0 -0.364585 -2.565404 1.714122 9 1 0 1.550220 -2.592487 0.116637 10 1 0 -0.276862 1.737038 1.862524 11 6 0 1.746607 2.062722 0.197944 12 1 0 2.580004 2.186431 -0.477906 13 6 0 2.823406 -0.480148 -0.817213 14 1 0 3.220945 -1.408730 -1.200736 15 1 0 1.360905 3.001577 0.565621 16 1 0 3.337714 0.388732 -1.200963 17 16 0 -1.613764 0.369864 -1.053173 18 8 0 -2.800859 0.620766 -0.336075 19 8 0 -1.031595 -0.723469 -1.723202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457778 0.000000 3 C 2.436312 1.346951 0.000000 4 C 2.874133 2.470806 1.474035 0.000000 5 C 2.470576 2.878391 2.527991 1.487594 0.000000 6 C 1.347635 2.439389 2.831660 2.525483 1.473534 7 H 1.090415 2.185169 3.393870 3.963181 3.472558 8 H 2.184469 1.088819 2.134459 3.472234 3.965759 9 H 3.440826 2.130215 1.090939 2.188312 3.500254 10 H 2.129560 3.442305 3.922341 3.499231 2.189279 11 C 3.676321 4.221451 3.782155 2.486947 1.343594 12 H 4.600885 4.921140 4.220665 2.770969 2.140264 13 C 4.217001 3.675652 2.441689 1.343423 2.485671 14 H 4.875142 4.042819 2.700412 2.136498 3.486077 15 H 4.046771 4.881489 4.665299 3.487141 2.137489 16 H 4.918594 4.601751 3.452493 2.141251 2.770807 17 S 3.250813 3.594535 3.766758 3.663743 3.318947 18 O 3.400914 4.066577 4.637352 4.724565 4.152168 19 O 3.664672 3.425257 3.258475 3.344098 3.592775 6 7 8 9 10 6 C 0.000000 7 H 2.134856 0.000000 8 H 3.395137 2.460032 0.000000 9 H 3.922446 4.306777 2.493827 0.000000 10 H 1.090762 2.491012 4.305894 5.013096 0.000000 11 C 2.442119 4.574605 5.308058 4.660059 2.640326 12 H 3.452028 5.561469 6.004626 4.924632 3.720383 13 C 3.779338 5.305301 4.573756 2.637244 4.659245 14 H 4.661794 5.935739 4.763436 2.434764 5.613739 15 H 2.703869 4.767402 5.940341 5.615245 2.441986 16 H 4.219581 6.003538 5.561624 3.717374 4.926260 17 S 3.096701 3.729221 4.223052 4.489407 3.486797 18 O 3.437145 3.456019 4.504488 5.427875 3.528521 19 O 3.726348 4.308448 3.956365 3.680218 4.413745 11 12 13 14 15 11 C 0.000000 12 H 1.080105 0.000000 13 C 2.942147 2.699077 0.000000 14 H 4.022556 3.722697 1.080459 0.000000 15 H 1.079537 1.799892 4.021634 5.102016 0.000000 16 H 2.700149 2.080543 1.080152 1.801250 3.722304 17 S 3.965244 4.606359 4.524012 5.153599 4.288946 18 O 4.800402 5.605811 5.751162 6.413159 4.878688 19 O 4.378592 4.802284 3.967500 4.338969 4.983847 16 17 18 19 16 H 0.000000 17 S 4.953720 0.000000 18 O 6.203543 1.409388 0.000000 19 O 4.538787 1.408275 2.619424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352452 0.7534158 0.7374756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2666972817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 -0.000014 -0.000023 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) = -0.121361406600E-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.26D-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 0.000264348 -0.000048517 0.000271314 2 6 0.000287746 -0.000037020 0.000277516 3 6 0.000256792 -0.000022867 0.000234892 4 6 0.000184596 -0.000013531 0.000167812 5 6 0.000177768 -0.000020445 0.000186747 6 6 0.000226109 -0.000035206 0.000242544 7 1 0.000023591 -0.000004877 0.000024806 8 1 0.000028973 -0.000002736 0.000026586 9 1 0.000023893 -0.000000944 0.000021665 10 1 0.000017550 -0.000003107 0.000020444 11 6 0.000130836 -0.000015490 0.000150287 12 1 0.000007409 -0.000000320 0.000009310 13 6 0.000124382 0.000007056 0.000104101 14 1 0.000011320 0.000001275 0.000008161 15 1 0.000010780 -0.000001661 0.000013574 16 1 0.000004989 0.000000198 0.000005126 17 16 -0.001040869 0.000090858 -0.001090608 18 8 -0.000029926 0.000106680 -0.000008913 19 8 -0.000710288 0.000000654 -0.000665364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090608 RMS 0.000264289 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 = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008731445 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 9.70054 # 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 -0.413243 -0.388845 1.882979 2 6 0 0.119162 -1.648911 1.378990 3 6 0 1.155172 -1.659166 0.518308 4 6 0 1.797765 -0.419211 0.046909 5 6 0 1.252719 0.866529 0.559453 6 6 0 0.115833 0.787719 1.493519 7 1 0 -1.251025 -0.441513 2.578865 8 1 0 -0.354665 -2.566694 1.723531 9 1 0 1.558340 -2.592982 0.123905 10 1 0 -0.270208 1.735797 1.870090 11 6 0 1.750602 2.062340 0.202523 12 1 0 2.582776 2.186446 -0.474744 13 6 0 2.827228 -0.479915 -0.814096 14 1 0 3.224943 -1.408289 -1.197909 15 1 0 1.364894 3.001010 0.570662 16 1 0 3.340044 0.389257 -1.199164 17 16 0 -1.624867 0.370657 -1.066087 18 8 0 -2.802956 0.623513 -0.335346 19 8 0 -1.047478 -0.723705 -1.738094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457816 0.000000 3 C 2.436384 1.346921 0.000000 4 C 2.874131 2.470690 1.473985 0.000000 5 C 2.470448 2.878199 2.527913 1.487583 0.000000 6 C 1.347555 2.439323 2.831698 2.525521 1.473499 7 H 1.090372 2.185160 3.393871 3.963133 3.472425 8 H 2.184463 1.088828 2.134427 3.472132 3.965575 9 H 3.440886 2.130197 1.090922 2.188271 3.500189 10 H 2.129490 3.442243 3.922346 3.499223 2.189225 11 C 3.676202 4.221262 3.782045 2.486873 1.343596 12 H 4.600773 4.920944 4.220538 2.770887 2.140280 13 C 4.217008 3.675568 2.441660 1.343432 2.485684 14 H 4.875196 4.042794 2.700425 2.136512 3.486085 15 H 4.046612 4.881292 4.665187 3.487063 2.137456 16 H 4.918557 4.601639 3.452450 2.141247 2.770820 17 S 3.277479 3.619212 3.789341 3.684706 3.341971 18 O 3.414171 4.079416 4.648239 4.732866 4.160315 19 O 3.691416 3.454456 3.289089 3.372590 3.619181 6 7 8 9 10 6 C 0.000000 7 H 2.134781 0.000000 8 H 3.395050 2.459970 0.000000 9 H 3.922475 4.306760 2.493809 0.000000 10 H 1.090727 2.490992 4.305815 5.013091 0.000000 11 C 2.442089 4.574499 5.307878 4.659953 2.640281 12 H 3.452000 5.561361 6.004441 4.924508 3.720330 13 C 3.779371 5.305262 4.573690 2.637228 4.659222 14 H 4.661846 5.935737 4.763435 2.434801 5.613732 15 H 2.703789 4.767272 5.940145 5.615137 2.441892 16 H 4.219579 6.003465 5.561534 3.717355 4.926196 17 S 3.123389 3.753006 4.245399 4.509107 3.509964 18 O 3.448338 3.469206 4.517800 5.438534 3.537787 19 O 3.752468 4.330958 3.982391 3.708305 4.435346 11 12 13 14 15 11 C 0.000000 12 H 1.080096 0.000000 13 C 2.942057 2.698962 0.000000 14 H 4.022457 3.722562 1.080448 0.000000 15 H 1.079537 1.799896 4.021544 5.101916 0.000000 16 H 2.700048 2.080415 1.080147 1.801228 3.722198 17 S 3.983083 4.620718 4.539617 5.167464 4.305389 18 O 4.805665 5.609661 5.757232 6.419330 4.883064 19 O 4.399692 4.821180 3.990808 4.360509 5.002339 16 17 18 19 16 H 0.000000 17 S 4.966729 0.000000 18 O 6.207858 1.409188 0.000000 19 O 4.558451 1.408048 2.619999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298210 0.7477198 0.7320707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8322757111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 -0.000015 -0.000020 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) = -0.122661465228E-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253144 -0.000041573 0.000262993 2 6 0.000258649 -0.000030064 0.000248612 3 6 0.000222153 -0.000016985 0.000202234 4 6 0.000167665 -0.000008674 0.000153565 5 6 0.000169558 -0.000015435 0.000180182 6 6 0.000223913 -0.000029257 0.000242099 7 1 0.000023224 -0.000004245 0.000024648 8 1 0.000025411 -0.000002417 0.000023228 9 1 0.000019710 -0.000000817 0.000017292 10 1 0.000018471 -0.000002465 0.000021661 11 6 0.000124624 -0.000011312 0.000143947 12 1 0.000006241 -0.000000092 0.000008461 13 6 0.000116187 0.000009158 0.000099320 14 1 0.000010023 0.000001390 0.000007259 15 1 0.000010826 -0.000001289 0.000013507 16 1 0.000005782 0.000000692 0.000005808 17 16 -0.000987088 0.000079792 -0.001034129 18 8 -0.000010024 0.000091395 -0.000016292 19 8 -0.000658468 -0.000017805 -0.000604395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034129 RMS 0.000247809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009831493 at pt 143 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 10.00368 # 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 -0.404936 -0.389983 1.891620 2 6 0 0.127351 -1.649805 1.386794 3 6 0 1.162044 -1.659648 0.524567 4 6 0 1.803009 -0.419406 0.051853 5 6 0 1.258200 0.866034 0.565375 6 6 0 0.123256 0.786745 1.501710 7 1 0 -1.241826 -0.443080 2.588479 8 1 0 -0.345359 -2.567810 1.732301 9 1 0 1.565442 -2.593300 0.130057 10 1 0 -0.262755 1.734651 1.878642 11 6 0 1.754670 2.062066 0.207217 12 1 0 2.585379 2.186569 -0.471761 13 6 0 2.831043 -0.479591 -0.810906 14 1 0 3.228736 -1.407752 -1.195228 15 1 0 1.369154 3.000549 0.576036 16 1 0 3.342705 0.389844 -1.196898 17 16 0 -1.636051 0.371335 -1.079261 18 8 0 -2.804791 0.626119 -0.334672 19 8 0 -1.063271 -0.724358 -1.752603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457851 0.000000 3 C 2.436454 1.346893 0.000000 4 C 2.874131 2.470583 1.473939 0.000000 5 C 2.470329 2.878019 2.527842 1.487575 0.000000 6 C 1.347481 2.439261 2.831736 2.525561 1.473468 7 H 1.090329 2.185149 3.393871 3.963086 3.472298 8 H 2.184459 1.088836 2.134395 3.472036 3.965400 9 H 3.440944 2.130182 1.090905 2.188235 3.500128 10 H 2.129426 3.442186 3.922352 3.499215 2.189171 11 C 3.676093 4.221085 3.781941 2.486801 1.343597 12 H 4.600670 4.920761 4.220419 2.770808 2.140296 13 C 4.217017 3.675491 2.441635 1.343439 2.485698 14 H 4.875249 4.042773 2.700437 2.136524 3.486092 15 H 4.046463 4.881106 4.665081 3.486988 2.137423 16 H 4.918524 4.601535 3.452411 2.141244 2.770835 17 S 3.304752 3.643628 3.811365 3.705649 3.365449 18 O 3.427556 4.091544 4.658197 4.740711 4.168397 19 O 3.718276 3.482793 3.318479 3.400680 3.645764 6 7 8 9 10 6 C 0.000000 7 H 2.134709 0.000000 8 H 3.394968 2.459912 0.000000 9 H 3.922504 4.306743 2.493792 0.000000 10 H 1.090692 2.490976 4.305742 5.013085 0.000000 11 C 2.442063 4.574403 5.307707 4.659850 2.640240 12 H 3.451977 5.561260 6.004267 4.924388 3.720281 13 C 3.779406 5.305225 4.573630 2.637219 4.659198 14 H 4.661899 5.935735 4.763436 2.434841 5.613723 15 H 2.703713 4.767151 5.939960 5.615031 2.441804 16 H 4.219581 6.003396 5.561451 3.717340 4.926134 17 S 3.151054 3.777698 4.267241 4.527811 3.534652 18 O 3.459994 3.482938 4.530161 5.447895 3.548175 19 O 3.779131 4.353848 4.007277 3.734634 4.457969 11 12 13 14 15 11 C 0.000000 12 H 1.080087 0.000000 13 C 2.941968 2.698847 0.000000 14 H 4.022357 3.722426 1.080438 0.000000 15 H 1.079537 1.799901 4.021455 5.101817 0.000000 16 H 2.699948 2.080285 1.080141 1.801206 3.722093 17 S 4.001324 4.635148 4.555329 5.181193 4.322503 18 O 4.810850 5.613174 5.762986 6.425000 4.887650 19 O 4.421068 4.840113 4.014024 4.381669 5.021372 16 17 18 19 16 H 0.000000 17 S 4.980180 0.000000 18 O 6.212162 1.408999 0.000000 19 O 4.578524 1.407838 2.620535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244518 0.7421096 0.7266800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4029169262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 -0.000017 -0.000017 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) = -0.123876003825E-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242851 -0.000035338 0.000255262 2 6 0.000231968 -0.000023502 0.000222435 3 6 0.000190639 -0.000011668 0.000173060 4 6 0.000152136 -0.000004257 0.000140822 5 6 0.000161877 -0.000010829 0.000174280 6 6 0.000221941 -0.000023780 0.000241628 7 1 0.000022946 -0.000003699 0.000024428 8 1 0.000022141 -0.000002073 0.000020197 9 1 0.000015857 -0.000000528 0.000013482 10 1 0.000019407 -0.000001993 0.000022720 11 6 0.000118553 -0.000007488 0.000137856 12 1 0.000005036 0.000000106 0.000007733 13 6 0.000108508 0.000011141 0.000094875 14 1 0.000008812 0.000001541 0.000006449 15 1 0.000010849 -0.000000981 0.000013377 16 1 0.000006435 0.000001094 0.000006407 17 16 -0.000935967 0.000067580 -0.000979665 18 8 0.000008572 0.000078153 -0.000023374 19 8 -0.000612562 -0.000033477 -0.000551973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979665 RMS 0.000232817 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 = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010992217 at pt 143 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 10.30683 # 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 -0.396429 -0.390986 1.900574 2 6 0 0.135163 -1.650540 1.394253 3 6 0 1.168338 -1.659977 0.530242 4 6 0 1.808092 -0.419479 0.056687 5 6 0 1.263792 0.865659 0.571484 6 6 0 0.131092 0.785891 1.510446 7 1 0 -1.232196 -0.444509 2.598681 8 1 0 -0.336705 -2.568743 1.740409 9 1 0 1.571495 -2.593439 0.135081 10 1 0 -0.254485 1.733609 1.888196 11 6 0 1.758798 2.061908 0.212015 12 1 0 2.587788 2.186804 -0.468972 13 6 0 2.834841 -0.479172 -0.807646 14 1 0 3.232307 -1.407114 -1.192699 15 1 0 1.373673 3.000198 0.581730 16 1 0 3.345694 0.390497 -1.194163 17 16 0 -1.647280 0.371870 -1.092645 18 8 0 -2.806338 0.628594 -0.334061 19 8 0 -1.078981 -0.725420 -1.766780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457884 0.000000 3 C 2.436523 1.346869 0.000000 4 C 2.874133 2.470483 1.473897 0.000000 5 C 2.470217 2.877849 2.527776 1.487568 0.000000 6 C 1.347412 2.439204 2.831775 2.525601 1.473438 7 H 1.090286 2.185137 3.393872 3.963042 3.472178 8 H 2.184455 1.088843 2.134365 3.471946 3.965236 9 H 3.441001 2.130170 1.090889 2.188201 3.500070 10 H 2.129368 3.442132 3.922358 3.499206 2.189117 11 C 3.675993 4.220918 3.781843 2.486732 1.343599 12 H 4.600576 4.920588 4.220307 2.770732 2.140312 13 C 4.217029 3.675422 2.441614 1.343447 2.485712 14 H 4.875303 4.042757 2.700450 2.136534 3.486100 15 H 4.046325 4.880929 4.664981 3.486916 2.137390 16 H 4.918496 4.601439 3.452375 2.141240 2.770849 17 S 3.332557 3.667684 3.832736 3.726498 3.389320 18 O 3.441046 4.102920 4.667187 4.748063 4.176383 19 O 3.745292 3.510289 3.346663 3.428385 3.672547 6 7 8 9 10 6 C 0.000000 7 H 2.134642 0.000000 8 H 3.394892 2.459859 0.000000 9 H 3.922533 4.306728 2.493775 0.000000 10 H 1.090658 2.490965 4.305675 5.013079 0.000000 11 C 2.442041 4.574313 5.307546 4.659748 2.640203 12 H 3.451957 5.561167 6.004103 4.924272 3.720235 13 C 3.779443 5.305191 4.573576 2.637215 4.659174 14 H 4.661952 5.935735 4.763439 2.434885 5.613714 15 H 2.703641 4.767038 5.939785 5.614928 2.441721 16 H 4.219586 6.003330 5.561374 3.717331 4.926071 17 S 3.179639 3.803243 4.288473 4.545424 3.560846 18 O 3.472096 3.497206 4.541528 5.455916 3.559697 19 O 3.806383 4.377172 4.031028 3.759202 4.481682 11 12 13 14 15 11 C 0.000000 12 H 1.080077 0.000000 13 C 2.941880 2.698733 0.000000 14 H 4.022259 3.722289 1.080427 0.000000 15 H 1.079537 1.799906 4.021367 5.101718 0.000000 16 H 2.699850 2.080154 1.080134 1.801185 3.721989 17 S 4.019916 4.649597 4.571094 5.194724 4.340253 18 O 4.815917 5.616300 5.768390 6.430132 4.892410 19 O 4.442726 4.859069 4.037150 4.402440 5.040957 16 17 18 19 16 H 0.000000 17 S 4.994040 0.000000 18 O 6.216427 1.408820 0.000000 19 O 4.599012 1.407646 2.621030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191385 0.7365925 0.7213190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9790642750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 -0.000019 -0.000014 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) = -0.125013929107E-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=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.84D-07 Max=8.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.68D-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 0.000233206 -0.000029817 0.000247688 2 6 0.000207553 -0.000017287 0.000198755 3 6 0.000162060 -0.000006846 0.000147041 4 6 0.000137873 -0.000000285 0.000129363 5 6 0.000154534 -0.000006630 0.000168740 6 6 0.000219757 -0.000018804 0.000240578 7 1 0.000022733 -0.000003245 0.000024101 8 1 0.000019163 -0.000001677 0.000017474 9 1 0.000012313 -0.000000054 0.000010205 10 1 0.000020306 -0.000001723 0.000023536 11 6 0.000112696 -0.000004006 0.000132036 12 1 0.000003822 0.000000276 0.000007148 13 6 0.000101396 0.000012980 0.000090754 14 1 0.000007700 0.000001730 0.000005738 15 1 0.000010856 -0.000000740 0.000013188 16 1 0.000006960 0.000001387 0.000006947 17 16 -0.000886677 0.000054508 -0.000926316 18 8 0.000025730 0.000066763 -0.000030124 19 8 -0.000571981 -0.000046529 -0.000506851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926316 RMS 0.000219008 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 = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012188737 at pt 143 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 10.60997 # 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 -0.387738 -0.391849 1.909826 2 6 0 0.142578 -1.651112 1.401357 3 6 0 1.174040 -1.660148 0.535330 4 6 0 1.813002 -0.419428 0.061407 5 6 0 1.269486 0.865409 0.577770 6 6 0 0.139331 0.785163 1.519711 7 1 0 -1.222150 -0.445794 2.609454 8 1 0 -0.328726 -2.569488 1.747843 9 1 0 1.576488 -2.593396 0.138985 10 1 0 -0.245405 1.732675 1.898740 11 6 0 1.762973 2.061868 0.216910 12 1 0 2.589993 2.187156 -0.466381 13 6 0 2.838615 -0.478654 -0.804316 14 1 0 3.235650 -1.406374 -1.190320 15 1 0 1.378438 2.999964 0.587734 16 1 0 3.349007 0.391220 -1.190963 17 16 0 -1.658513 0.372234 -1.106181 18 8 0 -2.807580 0.630952 -0.333520 19 8 0 -1.094629 -0.726881 -1.780683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457915 0.000000 3 C 2.436590 1.346848 0.000000 4 C 2.874137 2.470390 1.473859 0.000000 5 C 2.470113 2.877689 2.527716 1.487564 0.000000 6 C 1.347349 2.439150 2.831815 2.525641 1.473411 7 H 1.090244 2.185125 3.393872 3.963001 3.472065 8 H 2.184453 1.088851 2.134337 3.471862 3.965081 9 H 3.441057 2.130160 1.090874 2.188172 3.500017 10 H 2.129315 3.442082 3.922366 3.499196 2.189064 11 C 3.675901 4.220760 3.781750 2.486667 1.343601 12 H 4.600490 4.920425 4.220201 2.770660 2.140328 13 C 4.217043 3.675359 2.441596 1.343453 2.485726 14 H 4.875357 4.042744 2.700464 2.136542 3.486108 15 H 4.046195 4.880762 4.664886 3.486847 2.137357 16 H 4.918470 4.601351 3.452344 2.141236 2.770863 17 S 3.360802 3.691288 3.853374 3.747186 3.413516 18 O 3.454614 4.113520 4.675184 4.754897 4.184243 19 O 3.772505 3.536985 3.373687 3.455740 3.699558 6 7 8 9 10 6 C 0.000000 7 H 2.134578 0.000000 8 H 3.394821 2.459809 0.000000 9 H 3.922562 4.306714 2.493760 0.000000 10 H 1.090625 2.490957 4.305615 5.013075 0.000000 11 C 2.442024 4.574231 5.307393 4.659649 2.640170 12 H 3.451940 5.561080 6.003946 4.924159 3.720192 13 C 3.779480 5.305159 4.573527 2.637217 4.659148 14 H 4.662006 5.935737 4.763446 2.434932 5.613703 15 H 2.703574 4.766933 5.939618 5.614827 2.441643 16 H 4.219593 6.003268 5.561303 3.717327 4.926008 17 S 3.209059 3.829560 4.309004 4.561867 3.588485 18 O 3.484614 3.511989 4.551880 5.462576 3.572327 19 O 3.834258 4.400974 4.053678 3.782046 4.506522 11 12 13 14 15 11 C 0.000000 12 H 1.080068 0.000000 13 C 2.941795 2.698621 0.000000 14 H 4.022161 3.722152 1.080417 0.000000 15 H 1.079538 1.799912 4.021281 5.101620 0.000000 16 H 2.699754 2.080025 1.080128 1.801165 3.721888 17 S 4.038811 4.664021 4.586861 5.208009 4.358598 18 O 4.820835 5.619006 5.773422 6.434706 4.897313 19 O 4.464682 4.878057 4.060212 4.422845 5.061109 16 17 18 19 16 H 0.000000 17 S 5.008273 0.000000 18 O 6.220630 1.408651 0.000000 19 O 4.619937 1.407470 2.621487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3138860 0.7311744 0.7159998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5610959167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000481 -0.000015 0.000498 Rot= 1.000000 -0.000016 -0.000021 -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) = -0.126082409323E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-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 0.000223928 -0.000024996 0.000239865 2 6 0.000185209 -0.000011392 0.000177300 3 6 0.000136273 -0.000002462 0.000123911 4 6 0.000124772 0.000003244 0.000118995 5 6 0.000147378 -0.000002834 0.000163316 6 6 0.000217000 -0.000014345 0.000238512 7 1 0.000022549 -0.000002882 0.000023621 8 1 0.000016466 -0.000001216 0.000015028 9 1 0.000009061 0.000000614 0.000007427 10 1 0.000021126 -0.000001664 0.000024053 11 6 0.000107089 -0.000000852 0.000126473 12 1 0.000002632 0.000000420 0.000006717 13 6 0.000094856 0.000014656 0.000086921 14 1 0.000006694 0.000001954 0.000005126 15 1 0.000010846 -0.000000561 0.000012937 16 1 0.000007355 0.000001563 0.000007430 17 16 -0.000838418 0.000040873 -0.000873247 18 8 0.000041291 0.000057046 -0.000036513 19 8 -0.000536106 -0.000057166 -0.000467871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873247 RMS 0.000206090 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 = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013405100 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 10.91312 # 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 -0.378882 -0.392569 1.919350 2 6 0 0.149588 -1.651516 1.408100 3 6 0 1.179148 -1.660158 0.539839 4 6 0 1.817736 -0.419249 0.066014 5 6 0 1.275270 0.865285 0.584223 6 6 0 0.147951 0.784562 1.529476 7 1 0 -1.211710 -0.446932 2.620766 8 1 0 -0.321430 -2.570041 1.754604 9 1 0 1.580429 -2.593168 0.141793 10 1 0 -0.235538 1.731850 1.910232 11 6 0 1.767189 2.061950 0.221899 12 1 0 2.591996 2.187628 -0.463976 13 6 0 2.842365 -0.478037 -0.800914 14 1 0 3.238771 -1.405530 -1.188080 15 1 0 1.383436 2.999848 0.594036 16 1 0 3.352640 0.392014 -1.187301 17 16 0 -1.669710 0.372404 -1.119808 18 8 0 -2.808504 0.633211 -0.333057 19 8 0 -1.110248 -0.728724 -1.794375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457945 0.000000 3 C 2.436655 1.346828 0.000000 4 C 2.874143 2.470303 1.473824 0.000000 5 C 2.470016 2.877538 2.527661 1.487561 0.000000 6 C 1.347290 2.439100 2.831855 2.525681 1.473387 7 H 1.090203 2.185112 3.393873 3.962962 3.471958 8 H 2.184451 1.088858 2.134309 3.471783 3.964935 9 H 3.441111 2.130153 1.090860 2.188145 3.499967 10 H 2.129269 3.442037 3.922375 3.499186 2.189012 11 C 3.675816 4.220608 3.781661 2.486605 1.343603 12 H 4.600410 4.920269 4.220099 2.770591 2.140345 13 C 4.217057 3.675302 2.441581 1.343460 2.485740 14 H 4.875410 4.042736 2.700479 2.136549 3.486114 15 H 4.046074 4.880601 4.664796 3.486782 2.137323 16 H 4.918445 4.601268 3.452316 2.141233 2.770875 17 S 3.389381 3.714352 3.873206 3.767647 3.437959 18 O 3.468231 4.123337 4.682184 4.761199 4.191953 19 O 3.799954 3.562945 3.399626 3.482802 3.726834 6 7 8 9 10 6 C 0.000000 7 H 2.134518 0.000000 8 H 3.394755 2.459762 0.000000 9 H 3.922591 4.306702 2.493745 0.000000 10 H 1.090593 2.490956 4.305562 5.013072 0.000000 11 C 2.442009 4.574155 5.307246 4.659551 2.640142 12 H 3.451927 5.560999 6.003796 4.924046 3.720153 13 C 3.779516 5.305128 4.573484 2.637226 4.659119 14 H 4.662058 5.935739 4.763455 2.434983 5.613689 15 H 2.703509 4.766834 5.939457 5.614726 2.441571 16 H 4.219598 6.003207 5.561238 3.717329 4.925941 17 S 3.239208 3.856549 4.328750 4.577079 3.617469 18 O 3.497508 3.527255 4.561215 5.467882 3.586015 19 O 3.862782 4.425288 4.075283 3.803241 4.532510 11 12 13 14 15 11 C 0.000000 12 H 1.080058 0.000000 13 C 2.941714 2.698514 0.000000 14 H 4.022065 3.722019 1.080407 0.000000 15 H 1.079539 1.799918 4.021198 5.101525 0.000000 16 H 2.699664 2.079906 1.080122 1.801147 3.721790 17 S 4.057957 4.678385 4.602582 5.221005 4.377490 18 O 4.825581 5.621276 5.778068 6.438715 4.902329 19 O 4.486966 4.897109 4.083253 4.442930 5.081851 16 17 18 19 16 H 0.000000 17 S 5.022841 0.000000 18 O 6.224757 1.408492 0.000000 19 O 4.641332 1.407310 2.621906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087029 0.7258594 0.7107318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1492888762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000476 -0.000003 0.000500 Rot= 1.000000 -0.000022 -0.000022 -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) = -0.127086964486E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214742 -0.000020849 0.000231449 2 6 0.000164740 -0.000005802 0.000157790 3 6 0.000113138 0.000001529 0.000103418 4 6 0.000112737 0.000006338 0.000109540 5 6 0.000140299 0.000000551 0.000157812 6 6 0.000213395 -0.000010395 0.000235112 7 1 0.000022361 -0.000002606 0.000022962 8 1 0.000014033 -0.000000685 0.000012838 9 1 0.000006101 0.000001464 0.000005120 10 1 0.000021823 -0.000001807 0.000024237 11 6 0.000101744 0.000001995 0.000121133 12 1 0.000001498 0.000000543 0.000006431 13 6 0.000088870 0.000016159 0.000083324 14 1 0.000005792 0.000002210 0.000004608 15 1 0.000010812 -0.000000440 0.000012625 16 1 0.000007624 0.000001615 0.000007862 17 16 -0.000790478 0.000026917 -0.000819794 18 8 0.000055117 0.000048819 -0.000042525 19 8 -0.000504349 -0.000065556 -0.000433940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819794 RMS 0.000193805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014639169 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 11.21626 # 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 -0.369882 -0.393145 1.929116 2 6 0 0.156188 -1.651750 1.414481 3 6 0 1.183671 -1.660003 0.543784 4 6 0 1.822294 -0.418941 0.070507 5 6 0 1.281136 0.865290 0.590827 6 6 0 0.156926 0.784088 1.539701 7 1 0 -1.200908 -0.447924 2.632572 8 1 0 -0.314815 -2.570398 1.760702 9 1 0 1.583344 -2.592750 0.143547 10 1 0 -0.224924 1.731134 1.922613 11 6 0 1.771444 2.062156 0.226982 12 1 0 2.593807 2.188224 -0.461734 13 6 0 2.846094 -0.477318 -0.797436 14 1 0 3.241681 -1.404580 -1.185964 15 1 0 1.388658 2.999851 0.600625 16 1 0 3.356590 0.392878 -1.183186 17 16 0 -1.680831 0.372355 -1.133460 18 8 0 -2.809102 0.635389 -0.332681 19 8 0 -1.125886 -0.730935 -1.807922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457974 0.000000 3 C 2.436719 1.346811 0.000000 4 C 2.874149 2.470221 1.473793 0.000000 5 C 2.469926 2.877395 2.527610 1.487560 0.000000 6 C 1.347236 2.439054 2.831895 2.525720 1.473365 7 H 1.090163 2.185098 3.393874 3.962924 3.471857 8 H 2.184451 1.088865 2.134284 3.471709 3.964797 9 H 3.441165 2.130147 1.090847 2.188122 3.499919 10 H 2.129228 3.441997 3.922386 3.499174 2.188961 11 C 3.675736 4.220462 3.781574 2.486546 1.343605 12 H 4.600335 4.920118 4.220000 2.770527 2.140361 13 C 4.217069 3.675249 2.441571 1.343465 2.485753 14 H 4.875461 4.042731 2.700496 2.136554 3.486121 15 H 4.045958 4.880444 4.664707 3.486719 2.137290 16 H 4.918419 4.601190 3.452293 2.141229 2.770886 17 S 3.418179 3.736795 3.892171 3.787819 3.462571 18 O 3.481868 4.132375 4.688203 4.766971 4.199496 19 O 3.827676 3.588243 3.424579 3.509644 3.754422 6 7 8 9 10 6 C 0.000000 7 H 2.134463 0.000000 8 H 3.394695 2.459718 0.000000 9 H 3.922620 4.306690 2.493732 0.000000 10 H 1.090563 2.490960 4.305516 5.013071 0.000000 11 C 2.441999 4.574083 5.307101 4.659452 2.640118 12 H 3.451917 5.560923 6.003647 4.923933 3.720119 13 C 3.779548 5.305096 4.573445 2.637241 4.659085 14 H 4.662106 5.935740 4.763469 2.435042 5.613671 15 H 2.703449 4.766741 5.939299 5.614625 2.441504 16 H 4.219598 6.003144 5.561177 3.717337 4.925866 17 S 3.269963 3.884093 4.347639 4.591017 3.647673 18 O 3.510733 3.542963 4.569550 5.471861 3.600693 19 O 3.891976 4.450136 4.095916 3.822893 4.559649 11 12 13 14 15 11 C 0.000000 12 H 1.080048 0.000000 13 C 2.941638 2.698418 0.000000 14 H 4.021974 3.721894 1.080397 0.000000 15 H 1.079540 1.799925 4.021119 5.101432 0.000000 16 H 2.699583 2.079807 1.080116 1.801130 3.721699 17 S 4.077306 4.692667 4.618214 5.233678 4.396879 18 O 4.830144 5.623111 5.782332 6.442169 4.907437 19 O 4.509624 4.916281 4.106339 4.462764 5.103214 16 17 18 19 16 H 0.000000 17 S 5.037708 0.000000 18 O 6.228798 1.408342 0.000000 19 O 4.663243 1.407165 2.622288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036001 0.7206494 0.7055214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7438045551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000471 0.000010 0.000502 Rot= 1.000000 -0.000028 -0.000023 -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) = -0.128031654951E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.92D-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 0.000205414 -0.000017328 0.000222187 2 6 0.000145954 -0.000000522 0.000139965 3 6 0.000092522 0.000005166 0.000085332 4 6 0.000101700 0.000009006 0.000100857 5 6 0.000133228 0.000003534 0.000152084 6 6 0.000208753 -0.000006937 0.000230188 7 1 0.000022133 -0.000002407 0.000022107 8 1 0.000011848 -0.000000091 0.000010877 9 1 0.000003434 0.000002471 0.000003248 10 1 0.000022364 -0.000002130 0.000024082 11 6 0.000096656 0.000004552 0.000115972 12 1 0.000000448 0.000000647 0.000006276 13 6 0.000083389 0.000017477 0.000079896 14 1 0.000004996 0.000002488 0.000004176 15 1 0.000010752 -0.000000370 0.000012254 16 1 0.000007768 0.000001548 0.000008240 17 16 -0.000742274 0.000012863 -0.000765527 18 8 0.000067073 0.000041901 -0.000048140 19 8 -0.000476158 -0.000071869 -0.000404074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765527 RMS 0.000181945 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 = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015896323 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 11.51941 # 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 -0.360763 -0.393578 1.939085 2 6 0 0.162382 -1.651812 1.420498 3 6 0 1.187625 -1.659679 0.547186 4 6 0 1.826684 -0.418502 0.074892 5 6 0 1.287075 0.865423 0.597570 6 6 0 0.166224 0.783738 1.550338 7 1 0 -1.189781 -0.448774 2.644813 8 1 0 -0.308871 -2.570555 1.766148 9 1 0 1.585273 -2.592138 0.144300 10 1 0 -0.213611 1.730523 1.935809 11 6 0 1.775740 2.062486 0.232162 12 1 0 2.595448 2.188946 -0.459625 13 6 0 2.849810 -0.476498 -0.793879 14 1 0 3.244400 -1.403525 -1.183955 15 1 0 1.394096 2.999976 0.607492 16 1 0 3.360855 0.393813 -1.178626 17 16 0 -1.691835 0.372069 -1.147070 18 8 0 -2.809377 0.637507 -0.332405 19 8 0 -1.141601 -0.733498 -1.821394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458001 0.000000 3 C 2.436781 1.346795 0.000000 4 C 2.874154 2.470144 1.473764 0.000000 5 C 2.469841 2.877258 2.527562 1.487560 0.000000 6 C 1.347187 2.439011 2.831936 2.525757 1.473344 7 H 1.090124 2.185084 3.393875 3.962887 3.471762 8 H 2.184452 1.088872 2.134260 3.471639 3.964665 9 H 3.441217 2.130144 1.090834 2.188102 3.499872 10 H 2.129194 3.441962 3.922398 3.499160 2.188912 11 C 3.675661 4.220317 3.781486 2.486490 1.343606 12 H 4.600264 4.919969 4.219900 2.770468 2.140377 13 C 4.217078 3.675200 2.441564 1.343470 2.485764 14 H 4.875507 4.042728 2.700516 2.136558 3.486126 15 H 4.045847 4.880290 4.664618 3.486659 2.137257 16 H 4.918388 4.601114 3.452272 2.141224 2.770894 17 S 3.447074 3.758540 3.910217 3.807646 3.487273 18 O 3.495499 4.140652 4.693268 4.772222 4.206865 19 O 3.855705 3.612967 3.448663 3.536359 3.782380 6 7 8 9 10 6 C 0.000000 7 H 2.134412 0.000000 8 H 3.394639 2.459677 0.000000 9 H 3.922649 4.306681 2.493720 0.000000 10 H 1.090534 2.490970 4.305477 5.013071 0.000000 11 C 2.441992 4.574017 5.306957 4.659348 2.640100 12 H 3.451911 5.560851 6.003498 4.923814 3.720090 13 C 3.779574 5.305060 4.573410 2.637265 4.659043 14 H 4.662149 5.935737 4.763486 2.435111 5.613645 15 H 2.703394 4.766653 5.939142 5.614520 2.441446 16 H 4.219591 6.003076 5.561120 3.717354 4.925779 17 S 3.301191 3.912060 4.365600 4.603650 3.678952 18 O 3.524245 3.559062 4.576911 5.474559 3.616280 19 O 3.921860 4.475533 4.115662 3.841137 4.587934 11 12 13 14 15 11 C 0.000000 12 H 1.080038 0.000000 13 C 2.941569 2.698336 0.000000 14 H 4.021887 3.721779 1.080388 0.000000 15 H 1.079543 1.799932 4.021047 5.101345 0.000000 16 H 2.699515 2.079739 1.080110 1.801114 3.721619 17 S 4.096812 4.706849 4.633719 5.245999 4.416713 18 O 4.834521 5.624525 5.786221 6.445088 4.912621 19 O 4.532715 4.935649 4.129552 4.482440 5.125239 16 17 18 19 16 H 0.000000 17 S 5.052835 0.000000 18 O 6.232755 1.408203 0.000000 19 O 4.685732 1.407036 2.622636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2985907 0.7155440 0.7003727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3446931308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 -0.000024 -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) = -0.128919350353E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.75D-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 0.000195775 -0.000014370 0.000211933 2 6 0.000128676 0.000004433 0.000123604 3 6 0.000074298 0.000008475 0.000069435 4 6 0.000091592 0.000011273 0.000092827 5 6 0.000126125 0.000006119 0.000146042 6 6 0.000202980 -0.000003952 0.000223681 7 1 0.000021826 -0.000002275 0.000021049 8 1 0.000009891 0.000000556 0.000009116 9 1 0.000001060 0.000003600 0.000001773 10 1 0.000022726 -0.000002602 0.000023593 11 6 0.000091811 0.000006838 0.000110945 12 1 -0.000000493 0.000000739 0.000006234 13 6 0.000078362 0.000018604 0.000076581 14 1 0.000004300 0.000002778 0.000003818 15 1 0.000010660 -0.000000345 0.000011826 16 1 0.000007793 0.000001373 0.000008561 17 16 -0.000693378 -0.000001054 -0.000710308 18 8 0.000077017 0.000036112 -0.000053294 19 8 -0.000451021 -0.000076301 -0.000377417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710308 RMS 0.000170359 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017183631 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 11.82256 # 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 -0.351552 -0.393871 1.949213 2 6 0 0.168173 -1.651700 1.426151 3 6 0 1.191033 -1.659184 0.550067 4 6 0 1.830914 -0.417930 0.079173 5 6 0 1.293081 0.865686 0.604437 6 6 0 0.175815 0.783510 1.561335 7 1 0 -1.178373 -0.449487 2.657422 8 1 0 -0.303585 -2.570511 1.770956 9 1 0 1.586263 -2.591324 0.144108 10 1 0 -0.201651 1.730012 1.949742 11 6 0 1.780085 2.062944 0.237447 12 1 0 2.596949 2.189798 -0.457608 13 6 0 2.853524 -0.475575 -0.790236 14 1 0 3.246950 -1.402361 -1.182031 15 1 0 1.399744 3.000223 0.614630 16 1 0 3.365433 0.394817 -1.173630 17 16 0 -1.702682 0.371526 -1.160572 18 8 0 -2.809333 0.639586 -0.332241 19 8 0 -1.157465 -0.736401 -1.834859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458027 0.000000 3 C 2.436841 1.346782 0.000000 4 C 2.874159 2.470070 1.473737 0.000000 5 C 2.469762 2.877128 2.527516 1.487561 0.000000 6 C 1.347142 2.438972 2.831976 2.525791 1.473326 7 H 1.090085 2.185070 3.393876 3.962850 3.471673 8 H 2.184454 1.088880 2.134237 3.471573 3.964537 9 H 3.441269 2.130142 1.090823 2.188084 3.499825 10 H 2.129167 3.441932 3.922411 3.499144 2.188865 11 C 3.675589 4.220172 3.781395 2.486437 1.343607 12 H 4.600195 4.919818 4.219795 2.770413 2.140394 13 C 4.217080 3.675153 2.441561 1.343475 2.485774 14 H 4.875547 4.042728 2.700540 2.136562 3.486131 15 H 4.045741 4.880135 4.664526 3.486602 2.137224 16 H 4.918349 4.601040 3.452256 2.141220 2.770899 17 S 3.475938 3.779507 3.927296 3.827076 3.511986 18 O 3.509096 4.148189 4.697418 4.776976 4.214058 19 O 3.884073 3.637207 3.472008 3.563053 3.810777 6 7 8 9 10 6 C 0.000000 7 H 2.134365 0.000000 8 H 3.394587 2.459638 0.000000 9 H 3.922678 4.306672 2.493710 0.000000 10 H 1.090507 2.490987 4.305445 5.013073 0.000000 11 C 2.441989 4.573954 5.306810 4.659237 2.640089 12 H 3.451908 5.560782 6.003344 4.923686 3.720067 13 C 3.779591 5.305018 4.573379 2.637299 4.658990 14 H 4.662184 5.935727 4.763508 2.435192 5.613610 15 H 2.703343 4.766569 5.938981 5.614408 2.441398 16 H 4.219571 6.002998 5.561066 3.717381 4.925676 17 S 3.332755 3.940310 4.382569 4.614957 3.711149 18 O 3.538001 3.575499 4.583332 5.476035 3.632696 19 O 3.952455 4.501483 4.134607 3.858121 4.617356 11 12 13 14 15 11 C 0.000000 12 H 1.080028 0.000000 13 C 2.941510 2.698275 0.000000 14 H 4.021809 3.721679 1.080379 0.000000 15 H 1.079546 1.799940 4.020982 5.101265 0.000000 16 H 2.699466 2.079714 1.080104 1.801099 3.721552 17 S 4.116432 4.720921 4.649058 5.257946 4.436940 18 O 4.838723 5.625546 5.789757 6.447500 4.917875 19 O 4.556312 4.955309 4.152986 4.502061 5.147977 16 17 18 19 16 H 0.000000 17 S 5.068185 0.000000 18 O 6.236632 1.408072 0.000000 19 O 4.708873 1.406921 2.622951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2936890 0.7105408 0.6952886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9519162906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 -0.000025 0.000000 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) = -0.129752045324E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.48D-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 0.000185723 -0.000011915 0.000200636 2 6 0.000112752 0.000009051 0.000108524 3 6 0.000058332 0.000011478 0.000055514 4 6 0.000082348 0.000013155 0.000085355 5 6 0.000118987 0.000008323 0.000139651 6 6 0.000196062 -0.000001411 0.000215634 7 1 0.000021415 -0.000002200 0.000019803 8 1 0.000008146 0.000001241 0.000007535 9 1 -0.000001019 0.000004811 0.000000653 10 1 0.000022892 -0.000003194 0.000022796 11 6 0.000087209 0.000008863 0.000106024 12 1 -0.000001309 0.000000821 0.000006274 13 6 0.000073732 0.000019543 0.000073329 14 1 0.000003699 0.000003072 0.000003526 15 1 0.000010533 -0.000000357 0.000011346 16 1 0.000007706 0.000001100 0.000008824 17 16 -0.000643591 -0.000014704 -0.000654297 18 8 0.000084892 0.000031274 -0.000057947 19 8 -0.000428509 -0.000078952 -0.000353179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654297 RMS 0.000158960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018520271 at pt 143 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 12.12572 # 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 -0.342277 -0.394025 1.959454 2 6 0 0.173566 -1.651411 1.431437 3 6 0 1.193920 -1.658512 0.552452 4 6 0 1.834998 -0.417223 0.083356 5 6 0 1.299152 0.866079 0.611416 6 6 0 0.185665 0.783402 1.572641 7 1 0 -1.166731 -0.450067 2.670326 8 1 0 -0.298943 -2.570260 1.775135 9 1 0 1.586369 -2.590302 0.143035 10 1 0 -0.189100 1.729597 1.964329 11 6 0 1.784488 2.063529 0.242846 12 1 0 2.598344 2.190783 -0.455641 13 6 0 2.857248 -0.474549 -0.786501 14 1 0 3.249358 -1.401087 -1.180172 15 1 0 1.405601 3.000591 0.622037 16 1 0 3.370326 0.395891 -1.168208 17 16 0 -1.713327 0.370708 -1.173899 18 8 0 -2.808982 0.641645 -0.332202 19 8 0 -1.173555 -0.739634 -1.848383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458052 0.000000 3 C 2.436900 1.346769 0.000000 4 C 2.874162 2.470000 1.473713 0.000000 5 C 2.469687 2.877001 2.527471 1.487563 0.000000 6 C 1.347101 2.438935 2.832015 2.525821 1.473310 7 H 1.090048 2.185056 3.393877 3.962811 3.471589 8 H 2.184457 1.088888 2.134216 3.471511 3.964414 9 H 3.441320 2.130143 1.090812 2.188070 3.499778 10 H 2.129145 3.441907 3.922426 3.499124 2.188820 11 C 3.675519 4.220023 3.781298 2.486387 1.343608 12 H 4.600127 4.919662 4.219684 2.770363 2.140409 13 C 4.217074 3.675106 2.441562 1.343478 2.485783 14 H 4.875578 4.042729 2.700570 2.136564 3.486134 15 H 4.045637 4.879976 4.664429 3.486548 2.137192 16 H 4.918298 4.600965 3.452244 2.141215 2.770902 17 S 3.504639 3.799620 3.943363 3.846054 3.536633 18 O 3.522632 4.155013 4.700699 4.781260 4.221085 19 O 3.912811 3.661050 3.494751 3.589840 3.839688 6 7 8 9 10 6 C 0.000000 7 H 2.134322 0.000000 8 H 3.394540 2.459602 0.000000 9 H 3.922707 4.306665 2.493703 0.000000 10 H 1.090483 2.491010 4.305419 5.013076 0.000000 11 C 2.441990 4.573895 5.306656 4.659115 2.640087 12 H 3.451909 5.560715 6.003180 4.923544 3.720052 13 C 3.779597 5.304966 4.573350 2.637344 4.658923 14 H 4.662209 5.935707 4.763533 2.435291 5.613561 15 H 2.703298 4.766490 5.938813 5.614286 2.441361 16 H 4.219536 6.002905 5.561013 3.717420 4.925553 17 S 3.364517 3.968691 4.398475 4.624921 3.744105 18 O 3.551962 3.592214 4.588846 5.476353 3.649860 19 O 3.983783 4.527983 4.152833 3.874002 4.647905 11 12 13 14 15 11 C 0.000000 12 H 1.080019 0.000000 13 C 2.941464 2.698239 0.000000 14 H 4.021740 3.721599 1.080371 0.000000 15 H 1.079549 1.799948 4.020927 5.101193 0.000000 16 H 2.699439 2.079746 1.080099 1.801085 3.721503 17 S 4.136123 4.734879 4.664193 5.269492 4.457509 18 O 4.842768 5.626211 5.792965 6.449442 4.923202 19 O 4.580499 4.975369 4.176749 4.521746 5.171490 16 17 18 19 16 H 0.000000 17 S 5.083719 0.000000 18 O 6.240445 1.407949 0.000000 19 O 4.732748 1.406820 2.623235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889104 0.7056363 0.6902710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5653840268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 -0.000025 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) = -0.130531187627E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175235 -0.000009894 0.000188349 2 6 0.000098054 0.000013319 0.000094581 3 6 0.000044480 0.000014192 0.000043372 4 6 0.000073919 0.000014677 0.000078365 5 6 0.000111837 0.000010153 0.000132922 6 6 0.000188061 0.000000714 0.000206188 7 1 0.000020885 -0.000002170 0.000018391 8 1 0.000006592 0.000001954 0.000006112 9 1 -0.000002806 0.000006067 -0.000000154 10 1 0.000022862 -0.000003875 0.000021727 11 6 0.000082837 0.000010645 0.000101182 12 1 -0.000001989 0.000000898 0.000006374 13 6 0.000069447 0.000020294 0.000070102 14 1 0.000003185 0.000003364 0.000003288 15 1 0.000010371 -0.000000400 0.000010822 16 1 0.000007512 0.000000741 0.000009026 17 16 -0.000592870 -0.000028009 -0.000597988 18 8 0.000090653 0.000027215 -0.000062011 19 8 -0.000408265 -0.000079884 -0.000330648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597988 RMS 0.000147722 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019913298 at pt 143 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 12.42887 # 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 -0.332968 -0.394043 1.969756 2 6 0 0.178565 -1.650943 1.436349 3 6 0 1.196313 -1.657657 0.554363 4 6 0 1.838949 -0.416378 0.087447 5 6 0 1.305287 0.866603 0.618496 6 6 0 0.195742 0.783411 1.584205 7 1 0 -1.154907 -0.450520 2.683445 8 1 0 -0.294935 -2.569799 1.778690 9 1 0 1.585645 -2.589062 0.141137 10 1 0 -0.176011 1.729272 1.979489 11 6 0 1.788964 2.064244 0.248372 12 1 0 2.599673 2.191906 -0.453678 13 6 0 2.860999 -0.473416 -0.782667 14 1 0 3.251651 -1.399701 -1.178357 15 1 0 1.411671 3.001083 0.629711 16 1 0 3.375537 0.397034 -1.162366 17 16 0 -1.723726 0.369599 -1.186986 18 8 0 -2.808340 0.643703 -0.332305 19 8 0 -1.189953 -0.743193 -1.862024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458076 0.000000 3 C 2.436957 1.346758 0.000000 4 C 2.874162 2.469932 1.473691 0.000000 5 C 2.469617 2.876877 2.527425 1.487565 0.000000 6 C 1.347064 2.438900 2.832054 2.525847 1.473297 7 H 1.090012 2.185043 3.393878 3.962770 3.471510 8 H 2.184460 1.088896 2.134198 3.471452 3.964293 9 H 3.441371 2.130145 1.090802 2.188058 3.499727 10 H 2.129130 3.441886 3.922442 3.499100 2.188776 11 C 3.675450 4.219869 3.781193 2.486339 1.343607 12 H 4.600059 4.919497 4.219562 2.770318 2.140425 13 C 4.217055 3.675059 2.441568 1.343480 2.485790 14 H 4.875598 4.042731 2.700606 2.136566 3.486137 15 H 4.045536 4.879812 4.664324 3.486496 2.137159 16 H 4.918231 4.600887 3.452235 2.141209 2.770902 17 S 3.533041 3.818795 3.958371 3.864530 3.561138 18 O 3.536081 4.161146 4.703157 4.785108 4.227959 19 O 3.941937 3.684578 3.517021 3.616835 3.869192 6 7 8 9 10 6 C 0.000000 7 H 2.134284 0.000000 8 H 3.394496 2.459569 0.000000 9 H 3.922734 4.306660 2.493698 0.000000 10 H 1.090461 2.491041 4.305400 5.013081 0.000000 11 C 2.441995 4.573839 5.306493 4.658980 2.640095 12 H 3.451913 5.560650 6.003003 4.923384 3.720047 13 C 3.779589 5.304900 4.573324 2.637404 4.658838 14 H 4.662221 5.935674 4.763563 2.435410 5.613496 15 H 2.703260 4.766415 5.938635 5.614151 2.441339 16 H 4.219482 6.002794 5.560959 3.717472 4.925404 17 S 3.396336 3.997048 4.413246 4.633522 3.777657 18 O 3.566096 3.609143 4.593484 5.475584 3.667698 19 O 4.015863 4.555016 4.170412 3.888937 4.679570 11 12 13 14 15 11 C 0.000000 12 H 1.080009 0.000000 13 C 2.941432 2.698234 0.000000 14 H 4.021683 3.721543 1.080363 0.000000 15 H 1.079554 1.799957 4.020884 5.101132 0.000000 16 H 2.699441 2.079848 1.080095 1.801073 3.721475 17 S 4.155848 4.748718 4.679087 5.280614 4.478372 18 O 4.846683 5.626568 5.795877 6.450954 4.928611 19 O 4.605369 4.995949 4.200953 4.541614 5.195844 16 17 18 19 16 H 0.000000 17 S 5.099396 0.000000 18 O 6.244212 1.407835 0.000000 19 O 4.757451 1.406733 2.623489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842716 0.7008261 0.6853217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1850011233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 -0.000025 0.000005 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) = -0.131257981732E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 0.000164349 -0.000008239 0.000175200 2 6 0.000084484 0.000017226 0.000081680 3 6 0.000032595 0.000016634 0.000032809 4 6 0.000066253 0.000015860 0.000071812 5 6 0.000104721 0.000011623 0.000125902 6 6 0.000179096 0.000002445 0.000195561 7 1 0.000020230 -0.000002174 0.000016847 8 1 0.000005216 0.000002685 0.000004832 9 1 -0.000004311 0.000007333 -0.000000694 10 1 0.000022642 -0.000004622 0.000020428 11 6 0.000078696 0.000012194 0.000096418 12 1 -0.000002525 0.000000971 0.000006509 13 6 0.000065460 0.000020866 0.000066873 14 1 0.000002750 0.000003648 0.000003094 15 1 0.000010175 -0.000000469 0.000010260 16 1 0.000007221 0.000000307 0.000009171 17 16 -0.000541386 -0.000040971 -0.000542108 18 8 0.000094323 0.000023778 -0.000065404 19 8 -0.000389988 -0.000079095 -0.000309191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542108 RMS 0.000136674 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 = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021377579 at pt 143 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 12.73202 # 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 -0.323657 -0.393924 1.980068 2 6 0 0.183170 -1.650290 1.440877 3 6 0 1.198238 -1.656613 0.555819 4 6 0 1.842782 -0.415391 0.091453 5 6 0 1.311485 0.867261 0.625667 6 6 0 0.206015 0.783534 1.595973 7 1 0 -1.142959 -0.450850 2.696696 8 1 0 -0.291554 -2.569119 1.781617 9 1 0 1.584148 -2.587593 0.138472 10 1 0 -0.162439 1.729031 1.995143 11 6 0 1.793531 2.065093 0.254038 12 1 0 2.600977 2.193171 -0.451670 13 6 0 2.864790 -0.472176 -0.778729 14 1 0 3.253856 -1.398200 -1.176568 15 1 0 1.417958 3.001700 0.637654 16 1 0 3.381069 0.398246 -1.156111 17 16 0 -1.733833 0.368182 -1.199768 18 8 0 -2.807426 0.645773 -0.332564 19 8 0 -1.206746 -0.747077 -1.875832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458100 0.000000 3 C 2.437013 1.346748 0.000000 4 C 2.874158 2.469865 1.473671 0.000000 5 C 2.469550 2.876756 2.527378 1.487567 0.000000 6 C 1.347030 2.438868 2.832091 2.525867 1.473285 7 H 1.089977 2.185029 3.393879 3.962725 3.471436 8 H 2.184465 1.088905 2.134181 3.471396 3.964172 9 H 3.441421 2.130149 1.090793 2.188050 3.499674 10 H 2.129121 3.441870 3.922458 3.499070 2.188736 11 C 3.675381 4.219706 3.781076 2.486294 1.343606 12 H 4.599989 4.919321 4.219425 2.770278 2.140440 13 C 4.217023 3.675009 2.441579 1.343482 2.485795 14 H 4.875605 4.042733 2.700650 2.136568 3.486139 15 H 4.045437 4.879639 4.664209 3.486448 2.137127 16 H 4.918144 4.600805 3.452231 2.141202 2.770899 17 S 3.561004 3.836943 3.972269 3.882449 3.585422 18 O 3.549414 4.166612 4.704843 4.788558 4.234701 19 O 3.971464 3.707859 3.538945 3.644152 3.899368 6 7 8 9 10 6 C 0.000000 7 H 2.134250 0.000000 8 H 3.394455 2.459538 0.000000 9 H 3.922761 4.306656 2.493697 0.000000 10 H 1.090440 2.491079 4.305388 5.013086 0.000000 11 C 2.442005 4.573785 5.306317 4.658828 2.640114 12 H 3.451922 5.560585 6.002809 4.923201 3.720052 13 C 3.779564 5.304817 4.573298 2.637478 4.658733 14 H 4.662219 5.935624 4.763596 2.435552 5.613412 15 H 2.703228 4.766345 5.938443 5.614000 2.441335 16 H 4.219405 6.002658 5.560905 3.717540 4.925225 17 S 3.428074 4.025217 4.426801 4.640742 3.811645 18 O 3.580372 3.626217 4.597272 5.473796 3.686139 19 O 4.048715 4.582557 4.187404 3.903077 4.712338 11 12 13 14 15 11 C 0.000000 12 H 1.079999 0.000000 13 C 2.941417 2.698266 0.000000 14 H 4.021639 3.721515 1.080356 0.000000 15 H 1.079560 1.799967 4.020855 5.101082 0.000000 16 H 2.699477 2.080032 1.080090 1.801060 3.721474 17 S 4.175566 4.762438 4.693699 5.291284 4.499480 18 O 4.850502 5.626673 5.798526 6.452077 4.934124 19 O 4.631015 5.017175 4.225709 4.561787 5.221112 16 17 18 19 16 H 0.000000 17 S 5.115176 0.000000 18 O 6.247956 1.407728 0.000000 19 O 4.783075 1.406658 2.623715 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2797897 0.6961061 0.6804427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8107046189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000449 0.000071 0.000503 Rot= 1.000000 -0.000051 -0.000024 0.000007 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) = -0.131933643192E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 0.000153169 -0.000006890 0.000161383 2 6 0.000071952 0.000020771 0.000069749 3 6 0.000022536 0.000018818 0.000023646 4 6 0.000059303 0.000016720 0.000065654 5 6 0.000097688 0.000012746 0.000118667 6 6 0.000169334 0.000003805 0.000184011 7 1 0.000019451 -0.000002205 0.000015210 8 1 0.000004007 0.000003428 0.000003680 9 1 -0.000005546 0.000008581 -0.000001008 10 1 0.000022247 -0.000005416 0.000018946 11 6 0.000074793 0.000013533 0.000091737 12 1 -0.000002918 0.000001041 0.000006662 13 6 0.000061732 0.000021266 0.000063635 14 1 0.000002384 0.000003920 0.000002934 15 1 0.000009950 -0.000000561 0.000009672 16 1 0.000006840 -0.000000192 0.000009262 17 16 -0.000489487 -0.000053670 -0.000487570 18 8 0.000095970 0.000020851 -0.000068017 19 8 -0.000373405 -0.000076544 -0.000288253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489487 RMS 0.000125887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022933050 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 13.03517 # 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 -0.314382 -0.393669 1.990332 2 6 0 0.187378 -1.649447 1.445003 3 6 0 1.199717 -1.655371 0.556836 4 6 0 1.846512 -0.414257 0.095378 5 6 0 1.317749 0.868054 0.632919 6 6 0 0.216452 0.783771 1.607896 7 1 0 -1.130946 -0.451059 2.709989 8 1 0 -0.288799 -2.568215 1.783907 9 1 0 1.581929 -2.585883 0.135088 10 1 0 -0.148436 1.728870 2.011214 11 6 0 1.798208 2.066076 0.259860 12 1 0 2.602305 2.194583 -0.449569 13 6 0 2.868639 -0.470825 -0.774681 14 1 0 3.255999 -1.396578 -1.174789 15 1 0 1.424473 3.002442 0.645872 16 1 0 3.386927 0.399527 -1.149449 17 16 0 -1.743598 0.366442 -1.212181 18 8 0 -2.806260 0.647870 -0.332996 19 8 0 -1.224014 -0.751286 -1.889845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458123 0.000000 3 C 2.437067 1.346739 0.000000 4 C 2.874150 2.469799 1.473652 0.000000 5 C 2.469487 2.876635 2.527329 1.487569 0.000000 6 C 1.346999 2.438837 2.832128 2.525882 1.473275 7 H 1.089944 2.185017 3.393880 3.962676 3.471366 8 H 2.184471 1.088915 2.134166 3.471342 3.964052 9 H 3.441471 2.130155 1.090784 2.188045 3.499615 10 H 2.129119 3.441858 3.922476 3.499034 2.188698 11 C 3.675311 4.219532 3.780946 2.486251 1.343604 12 H 4.599916 4.919131 4.219272 2.770242 2.140455 13 C 4.216974 3.674957 2.441595 1.343482 2.485798 14 H 4.875596 4.042733 2.700702 2.136570 3.486141 15 H 4.045338 4.879456 4.664083 3.486402 2.137095 16 H 4.918035 4.600717 3.452232 2.141195 2.770894 17 S 3.588387 3.853973 3.985004 3.899756 3.609412 18 O 3.562599 4.171428 4.705802 4.791650 4.241335 19 O 4.001387 3.730943 3.560631 3.671898 3.930287 6 7 8 9 10 6 C 0.000000 7 H 2.134220 0.000000 8 H 3.394417 2.459510 0.000000 9 H 3.922787 4.306655 2.493699 0.000000 10 H 1.090423 2.491125 4.305381 5.013093 0.000000 11 C 2.442019 4.573734 5.306126 4.658656 2.640146 12 H 3.451934 5.560521 6.002595 4.922992 3.720070 13 C 3.779521 5.304714 4.573273 2.637570 4.658606 14 H 4.662199 5.935553 4.763633 2.435721 5.613307 15 H 2.703203 4.766279 5.938236 5.613829 2.441349 16 H 4.219302 6.002494 5.560848 3.717624 4.925011 17 S 3.459595 4.053032 4.439054 4.646557 3.845911 18 O 3.594763 3.643361 4.600227 5.471057 3.705119 19 O 4.082345 4.610561 4.203845 3.916557 4.746189 11 12 13 14 15 11 C 0.000000 12 H 1.079989 0.000000 13 C 2.941422 2.698339 0.000000 14 H 4.021610 3.721518 1.080349 0.000000 15 H 1.079567 1.799977 4.020842 5.101046 0.000000 16 H 2.699550 2.080310 1.080086 1.801049 3.721502 17 S 4.195242 4.776039 4.707988 5.301472 4.520788 18 O 4.854268 5.626588 5.800952 6.452857 4.939766 19 O 4.657531 5.039173 4.251124 4.582382 5.247363 16 17 18 19 16 H 0.000000 17 S 5.131016 0.000000 18 O 6.251707 1.407629 0.000000 19 O 4.809713 1.406596 2.623913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754834 0.6914727 0.6756366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4425143778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000446 0.000084 0.000501 Rot= 1.000000 -0.000055 -0.000023 0.000008 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) = -0.132559584021E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 0.000141829 -0.000005782 0.000147123 2 6 0.000060408 0.000023953 0.000058772 3 6 0.000014151 0.000020759 0.000015701 4 6 0.000053021 0.000017275 0.000059863 5 6 0.000090832 0.000013537 0.000111313 6 6 0.000158947 0.000004805 0.000171835 7 1 0.000018558 -0.000002251 0.000013525 8 1 0.000002952 0.000004177 0.000002642 9 1 -0.000006528 0.000009791 -0.000001140 10 1 0.000021704 -0.000006238 0.000017336 11 6 0.000071122 0.000014659 0.000087153 12 1 -0.000003171 0.000001111 0.000006803 13 6 0.000058227 0.000021507 0.000060388 14 1 0.000002073 0.000004179 0.000002796 15 1 0.000009709 -0.000000674 0.000009074 16 1 0.000006383 -0.000000752 0.000009311 17 16 -0.000437710 -0.000066212 -0.000435377 18 8 0.000095763 0.000018299 -0.000069783 19 8 -0.000358269 -0.000072144 -0.000267336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437710 RMS 0.000115462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024631257 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 13.33832 # 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 -0.305178 -0.393277 2.000490 2 6 0 0.191183 -1.648407 1.448706 3 6 0 1.200773 -1.653923 0.557424 4 6 0 1.850154 -0.412973 0.099224 5 6 0 1.324080 0.868984 0.640242 6 6 0 0.227022 0.784120 1.619923 7 1 0 -1.118935 -0.451151 2.723233 8 1 0 -0.286673 -2.567076 1.785541 9 1 0 1.579038 -2.583921 0.131030 10 1 0 -0.134053 1.728783 2.027628 11 6 0 1.803018 2.067198 0.265856 12 1 0 2.603706 2.196148 -0.447326 13 6 0 2.872559 -0.469360 -0.770519 14 1 0 3.258104 -1.394833 -1.173005 15 1 0 1.431228 3.003313 0.654371 16 1 0 3.393120 0.400877 -1.142384 17 16 0 -1.752974 0.364364 -1.224168 18 8 0 -2.804867 0.650003 -0.333611 19 8 0 -1.241831 -0.755822 -1.904084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458146 0.000000 3 C 2.437120 1.346731 0.000000 4 C 2.874136 2.469734 1.473636 0.000000 5 C 2.469425 2.876513 2.527276 1.487572 0.000000 6 C 1.346971 2.438808 2.832163 2.525890 1.473267 7 H 1.089911 2.185005 3.393882 3.962622 3.471301 8 H 2.184478 1.088925 2.134154 3.471290 3.963931 9 H 3.441521 2.130164 1.090776 2.188043 3.499551 10 H 2.129122 3.441851 3.922494 3.498992 2.188663 11 C 3.675240 4.219345 3.780801 2.486209 1.343601 12 H 4.599840 4.918923 4.219098 2.770210 2.140469 13 C 4.216905 3.674899 2.441616 1.343481 2.485799 14 H 4.875568 4.042731 2.700764 2.136571 3.486141 15 H 4.045240 4.879259 4.663942 3.486358 2.137063 16 H 4.917901 4.600621 3.452236 2.141187 2.770885 17 S 3.615045 3.869787 3.996521 3.916396 3.633034 18 O 3.575598 4.175603 4.706078 4.794423 4.247888 19 O 4.031682 3.753857 3.582167 3.700157 3.962006 6 7 8 9 10 6 C 0.000000 7 H 2.134194 0.000000 8 H 3.394381 2.459484 0.000000 9 H 3.922811 4.306655 2.493705 0.000000 10 H 1.090407 2.491179 4.305381 5.013101 0.000000 11 C 2.442039 4.573685 5.305917 4.658461 2.640192 12 H 3.451952 5.560458 6.002356 4.922753 3.720101 13 C 3.779457 5.304588 4.573248 2.637680 4.658452 14 H 4.662161 5.935459 4.763674 2.435919 5.613178 15 H 2.703187 4.766219 5.938010 5.613636 2.441386 16 H 4.219170 6.002298 5.560788 3.717727 4.924760 17 S 3.490764 4.080325 4.449913 4.650941 3.880300 18 O 3.609243 3.660492 4.602358 5.467429 3.724576 19 O 4.116744 4.638965 4.219751 3.929495 4.781088 11 12 13 14 15 11 C 0.000000 12 H 1.079980 0.000000 13 C 2.941448 2.698457 0.000000 14 H 4.021599 3.721557 1.080343 0.000000 15 H 1.079575 1.799988 4.020846 5.101026 0.000000 16 H 2.699665 2.080692 1.080083 1.801038 3.721562 17 S 4.214843 4.789528 4.721912 5.311148 4.542258 18 O 4.858026 5.626381 5.803191 6.453337 4.945572 19 O 4.684996 5.062057 4.277293 4.603501 5.274659 16 17 18 19 16 H 0.000000 17 S 5.146873 0.000000 18 O 6.255495 1.407537 0.000000 19 O 4.837448 1.406546 2.624084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713724 0.6869235 0.6709070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0805655814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 -0.000022 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) = -0.133137522432E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-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 0.000130496 -0.000004856 0.000132674 2 6 0.000049802 0.000026774 0.000048706 3 6 0.000007288 0.000022477 0.000008826 4 6 0.000047367 0.000017544 0.000054431 5 6 0.000084189 0.000014012 0.000103931 6 6 0.000148163 0.000005451 0.000159330 7 1 0.000017563 -0.000002309 0.000011833 8 1 0.000002047 0.000004934 0.000001712 9 1 -0.000007274 0.000010938 -0.000001126 10 1 0.000021026 -0.000007081 0.000015639 11 6 0.000067715 0.000015596 0.000082705 12 1 -0.000003287 0.000001182 0.000006929 13 6 0.000054922 0.000021598 0.000057140 14 1 0.000001819 0.000004424 0.000002681 15 1 0.000009447 -0.000000806 0.000008466 16 1 0.000005847 -0.000001361 0.000009315 17 16 -0.000386693 -0.000078755 -0.000386464 18 8 0.000093911 0.000016073 -0.000070662 19 8 -0.000344349 -0.000065834 -0.000246068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386693 RMS 0.000105517 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026556438 at pt 286 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 13.64146 # 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 -0.296089 -0.392747 2.010480 2 6 0 0.194577 -1.647163 1.451961 3 6 0 1.201425 -1.652261 0.557591 4 6 0 1.853722 -0.411533 0.102992 5 6 0 1.330483 0.870055 0.647628 6 6 0 0.237691 0.784580 1.632004 7 1 0 -1.106995 -0.451127 2.736333 8 1 0 -0.285184 -2.565693 1.786496 9 1 0 1.575524 -2.581694 0.126337 10 1 0 -0.119345 1.728766 2.044311 11 6 0 1.807988 2.068461 0.272043 12 1 0 2.605235 2.197868 -0.444886 13 6 0 2.876565 -0.467780 -0.766241 14 1 0 3.260194 -1.392960 -1.171207 15 1 0 1.438242 3.004311 0.663162 16 1 0 3.399651 0.402294 -1.134924 17 16 0 -1.761917 0.361934 -1.235674 18 8 0 -2.803272 0.652181 -0.334421 19 8 0 -1.260256 -0.760688 -1.918551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458169 0.000000 3 C 2.437172 1.346724 0.000000 4 C 2.874117 2.469668 1.473621 0.000000 5 C 2.469366 2.876390 2.527220 1.487574 0.000000 6 C 1.346946 2.438781 2.832198 2.525891 1.473260 7 H 1.089880 2.184995 3.393883 3.962562 3.471240 8 H 2.184487 1.088936 2.134144 3.471240 3.963807 9 H 3.441572 2.130174 1.090768 2.188044 3.499480 10 H 2.129131 3.441849 3.922514 3.498942 2.188632 11 C 3.675166 4.219142 3.780639 2.486170 1.343597 12 H 4.599760 4.918695 4.218902 2.770183 2.140483 13 C 4.216816 3.674837 2.441643 1.343479 2.485799 14 H 4.875521 4.042727 2.700835 2.136573 3.486142 15 H 4.045142 4.879049 4.663785 3.486317 2.137031 16 H 4.917738 4.600516 3.452246 2.141178 2.770874 17 S 3.640839 3.884292 4.006767 3.932318 3.656221 18 O 3.588370 4.179143 4.705713 4.796917 4.254388 19 O 4.062300 3.776603 3.603617 3.728996 3.994562 6 7 8 9 10 6 C 0.000000 7 H 2.134173 0.000000 8 H 3.394348 2.459462 0.000000 9 H 3.922835 4.306657 2.493715 0.000000 10 H 1.090393 2.491240 4.305386 5.013110 0.000000 11 C 2.442064 4.573638 5.305687 4.658241 2.640253 12 H 3.451973 5.560393 6.002091 4.922480 3.720147 13 C 3.779370 5.304437 4.573222 2.637810 4.658271 14 H 4.662103 5.935340 4.763719 2.436150 5.613022 15 H 2.703180 4.766163 5.937762 5.613420 2.441447 16 H 4.219007 6.002067 5.560724 3.717850 4.924469 17 S 3.521454 4.106924 4.459288 4.653873 3.914661 18 O 3.623783 3.677522 4.603669 5.462975 3.744444 19 O 4.151884 4.667682 4.235113 3.941989 4.816984 11 12 13 14 15 11 C 0.000000 12 H 1.079971 0.000000 13 C 2.941497 2.698623 0.000000 14 H 4.021605 3.721634 1.080337 0.000000 15 H 1.079584 1.799999 4.020868 5.101021 0.000000 16 H 2.699825 2.081185 1.080081 1.801028 3.721657 17 S 4.234343 4.802917 4.735432 5.320283 4.563853 18 O 4.861827 5.626126 5.805285 6.453559 4.951578 19 O 4.713482 5.085938 4.304290 4.625231 5.303052 16 17 18 19 16 H 0.000000 17 S 5.162709 0.000000 18 O 6.259352 1.407452 0.000000 19 O 4.866347 1.406508 2.624227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674775 0.6824571 0.6662579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7251147103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000440 0.000110 0.000496 Rot= 1.000000 -0.000064 -0.000020 0.000011 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) = -0.133669517587E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-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 0.000119332 -0.000004061 0.000118279 2 6 0.000040118 0.000029237 0.000039570 3 6 0.000001808 0.000023979 0.000002871 4 6 0.000042298 0.000017543 0.000049340 5 6 0.000077852 0.000014188 0.000096626 6 6 0.000137144 0.000005760 0.000146770 7 1 0.000016485 -0.000002369 0.000010178 8 1 0.000001283 0.000005697 0.000000878 9 1 -0.000007807 0.000012010 -0.000001010 10 1 0.000020245 -0.000007927 0.000013907 11 6 0.000064561 0.000016338 0.000078422 12 1 -0.000003274 0.000001255 0.000007008 13 6 0.000051795 0.000021555 0.000053911 14 1 0.000001602 0.000004657 0.000002575 15 1 0.000009183 -0.000000956 0.000007873 16 1 0.000005250 -0.000002020 0.000009292 17 16 -0.000337182 -0.000091394 -0.000341695 18 8 0.000090691 0.000014082 -0.000070642 19 8 -0.000331386 -0.000057576 -0.000224153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341695 RMS 0.000096177 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028865928 at pt 286 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 13.94460 # 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 -0.287157 -0.392077 2.020238 2 6 0 0.197547 -1.645709 1.454737 3 6 0 1.201693 -1.650377 0.557340 4 6 0 1.857229 -0.409935 0.106681 5 6 0 1.336960 0.871267 0.655066 6 6 0 0.248425 0.785151 1.644085 7 1 0 -1.095199 -0.450987 2.749190 8 1 0 -0.284342 -2.564057 1.786742 9 1 0 1.571433 -2.579191 0.121042 10 1 0 -0.104366 1.728813 2.061188 11 6 0 1.813144 2.069865 0.278441 12 1 0 2.606949 2.199747 -0.442200 13 6 0 2.880671 -0.466081 -0.761847 14 1 0 3.262290 -1.390956 -1.169389 15 1 0 1.445534 3.005438 0.672258 16 1 0 3.406526 0.403779 -1.127074 17 16 0 -1.770389 0.359139 -1.246654 18 8 0 -2.801499 0.654411 -0.335430 19 8 0 -1.279334 -0.765884 -1.933225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458191 0.000000 3 C 2.437223 1.346718 0.000000 4 C 2.874092 2.469602 1.473607 0.000000 5 C 2.469309 2.876265 2.527159 1.487576 0.000000 6 C 1.346924 2.438754 2.832231 2.525884 1.473256 7 H 1.089850 2.184986 3.393884 3.962495 3.471182 8 H 2.184496 1.088948 2.134136 3.471192 3.963680 9 H 3.441622 2.130186 1.090761 2.188049 3.499402 10 H 2.129146 3.441850 3.922533 3.498884 2.188603 11 C 3.675089 4.218924 3.780457 2.486132 1.343591 12 H 4.599673 4.918447 4.218682 2.770160 2.140496 13 C 4.216705 3.674768 2.441676 1.343476 2.485797 14 H 4.875453 4.042720 2.700917 2.136575 3.486141 15 H 4.045043 4.878823 4.663612 3.486278 2.137000 16 H 4.917545 4.600401 3.452260 2.141168 2.770861 17 S 3.665635 3.897397 4.015696 3.947480 3.678917 18 O 3.600864 4.182048 4.704745 4.799170 4.260862 19 O 4.093167 3.799152 3.625015 3.758449 4.027965 6 7 8 9 10 6 C 0.000000 7 H 2.134155 0.000000 8 H 3.394316 2.459443 0.000000 9 H 3.922857 4.306662 2.493729 0.000000 10 H 1.090382 2.491309 4.305396 5.013119 0.000000 11 C 2.442094 4.573593 5.305436 4.657995 2.640331 12 H 3.452000 5.560328 6.001797 4.922172 3.720209 13 C 3.779261 5.304258 4.573196 2.637960 4.658061 14 H 4.662023 5.935192 4.763766 2.436413 5.612838 15 H 2.703182 4.766114 5.937492 5.613178 2.441534 16 H 4.218812 6.001797 5.560654 3.717992 4.924133 17 S 3.551544 4.132668 4.467091 4.655335 3.948855 18 O 3.638352 3.694353 4.604153 5.457754 3.764657 19 O 4.187709 4.696602 4.249893 3.954107 4.853802 11 12 13 14 15 11 C 0.000000 12 H 1.079962 0.000000 13 C 2.941570 2.698840 0.000000 14 H 4.021631 3.721750 1.080332 0.000000 15 H 1.079595 1.800010 4.020910 5.101033 0.000000 16 H 2.700033 2.081797 1.080079 1.801018 3.721789 17 S 4.253728 4.816230 4.748514 5.328851 4.585551 18 O 4.865725 5.625901 5.807270 6.453568 4.957827 19 O 4.743032 5.110901 4.332164 4.647634 5.332571 16 17 18 19 16 H 0.000000 17 S 5.178488 0.000000 18 O 6.263312 1.407374 0.000000 19 O 4.896455 1.406482 2.624342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638202 0.6780735 0.6616936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3765544583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 -0.000018 0.000013 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) = -0.134157937684E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108501 -0.000003339 0.000104165 2 6 0.000031320 0.000031347 0.000031341 3 6 -0.000002428 0.000025294 -0.000002283 4 6 0.000037778 0.000017287 0.000044591 5 6 0.000071863 0.000014083 0.000089479 6 6 0.000126090 0.000005726 0.000134411 7 1 0.000015338 -0.000002422 0.000008594 8 1 0.000000657 0.000006464 0.000000133 9 1 -0.000008144 0.000012994 -0.000000817 10 1 0.000019375 -0.000008767 0.000012178 11 6 0.000061684 0.000016899 0.000074345 12 1 -0.000003137 0.000001331 0.000007042 13 6 0.000048818 0.000021389 0.000050711 14 1 0.000001425 0.000004875 0.000002479 15 1 0.000008914 -0.000001126 0.000007292 16 1 0.000004593 -0.000002720 0.000009244 17 16 -0.000290003 -0.000104199 -0.000301656 18 8 0.000086460 0.000012303 -0.000069814 19 8 -0.000319104 -0.000047419 -0.000201435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319104 RMS 0.000087558 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031813817 at pt 286 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 14.24774 # 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 -0.278426 -0.391266 2.029698 2 6 0 0.200084 -1.644038 1.457004 3 6 0 1.201594 -1.648263 0.556673 4 6 0 1.860687 -0.408174 0.110289 5 6 0 1.343516 0.872620 0.662547 6 6 0 0.259189 0.785830 1.656117 7 1 0 -1.083624 -0.450731 2.761704 8 1 0 -0.284157 -2.562158 1.786249 9 1 0 1.566812 -2.576401 0.115175 10 1 0 -0.089173 1.728918 2.078185 11 6 0 1.818520 2.071411 0.285071 12 1 0 2.608911 2.201786 -0.439210 13 6 0 2.884888 -0.464263 -0.757342 14 1 0 3.264408 -1.388818 -1.167547 15 1 0 1.453132 3.006690 0.681675 16 1 0 3.413748 0.405328 -1.118846 17 16 0 -1.778362 0.355967 -1.257072 18 8 0 -2.799572 0.656698 -0.336641 19 8 0 -1.299083 -0.771406 -1.948063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458214 0.000000 3 C 2.437274 1.346713 0.000000 4 C 2.874060 2.469536 1.473596 0.000000 5 C 2.469252 2.876137 2.527093 1.487578 0.000000 6 C 1.346904 2.438729 2.832263 2.525871 1.473254 7 H 1.089822 2.184977 3.393886 3.962421 3.471127 8 H 2.184507 1.088960 2.134131 3.471145 3.963549 9 H 3.441674 2.130200 1.090754 2.188057 3.499317 10 H 2.129166 3.441855 3.922554 3.498818 2.188578 11 C 3.675009 4.218688 3.780257 2.486095 1.343584 12 H 4.599581 4.918175 4.218436 2.770141 2.140509 13 C 4.216571 3.674693 2.441714 1.343472 2.485793 14 H 4.875363 4.042709 2.701010 2.136577 3.486141 15 H 4.044944 4.878580 4.663420 3.486242 2.136969 16 H 4.917320 4.600276 3.452278 2.141157 2.770845 17 S 3.689312 3.909025 4.023276 3.961852 3.701079 18 O 3.613027 4.184314 4.703210 4.801220 4.267338 19 O 4.124177 3.821449 3.646364 3.788522 4.062196 6 7 8 9 10 6 C 0.000000 7 H 2.134141 0.000000 8 H 3.394287 2.459426 0.000000 9 H 3.922878 4.306669 2.493748 0.000000 10 H 1.090372 2.491385 4.305412 5.013129 0.000000 11 C 2.442129 4.573549 5.305162 4.657722 2.640427 12 H 3.452031 5.560262 6.001472 4.921827 3.720288 13 C 3.779128 5.304050 4.573167 2.638131 4.657821 14 H 4.661922 5.935015 4.763817 2.436711 5.612625 15 H 2.703193 4.766069 5.937198 5.612909 2.441649 16 H 4.218582 6.001488 5.560580 3.718156 4.923754 17 S 3.580931 4.157401 4.473243 4.655323 3.982749 18 O 3.652914 3.710878 4.603803 5.451823 3.785142 19 O 4.224134 4.725585 4.264030 3.965894 4.891439 11 12 13 14 15 11 C 0.000000 12 H 1.079953 0.000000 13 C 2.941668 2.699109 0.000000 14 H 4.021676 3.721907 1.080327 0.000000 15 H 1.079607 1.800022 4.020972 5.101063 0.000000 16 H 2.700290 2.082530 1.080077 1.801009 3.721959 17 S 4.272998 4.829505 4.761135 5.336837 4.607345 18 O 4.869775 5.625790 5.809185 6.453402 4.964365 19 O 4.773672 5.137016 4.360937 4.670745 5.363228 16 17 18 19 16 H 0.000000 17 S 5.194184 0.000000 18 O 6.267406 1.407303 0.000000 19 O 4.927787 1.406466 2.624429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604225 0.6737732 0.6572182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0353813734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Endo.chk" B after Tr= 0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 -0.000015 0.000014 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) = -0.134605378386E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.02D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098137 -0.000002641 0.000090526 2 6 0.000023400 0.000033106 0.000024017 3 6 -0.000005550 0.000026431 -0.000006738 4 6 0.000033755 0.000016798 0.000040165 5 6 0.000066277 0.000013722 0.000082561 6 6 0.000115130 0.000005360 0.000122449 7 1 0.000014144 -0.000002462 0.000007115 8 1 0.000000165 0.000007234 -0.000000529 9 1 -0.000008305 0.000013876 -0.000000579 10 1 0.000018436 -0.000009584 0.000010492 11 6 0.000059075 0.000017276 0.000070507 12 1 -0.000002882 0.000001409 0.000007016 13 6 0.000045982 0.000021111 0.000047566 14 1 0.000001272 0.000005083 0.000002386 15 1 0.000008649 -0.000001316 0.000006739 16 1 0.000003887 -0.000003455 0.000009179 17 16 -0.000245974 -0.000117029 -0.000266642 18 8 0.000081583 0.000010679 -0.000068304 19 8 -0.000307181 -0.000035596 -0.000177926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307181 RMS 0.000079756 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 = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035706288 at pt 382 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 14.55087 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001411 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55087 2 -0.01986 -14.24774 3 -0.01981 -13.94460 4 -0.01975 -13.64146 5 -0.01970 -13.33832 6 -0.01963 -13.03517 7 -0.01957 -12.73202 8 -0.01949 -12.42887 9 -0.01942 -12.12572 10 -0.01933 -11.82256 11 -0.01924 -11.51941 12 -0.01915 -11.21626 13 -0.01905 -10.91312 14 -0.01894 -10.60997 15 -0.01883 -10.30683 16 -0.01871 -10.00368 17 -0.01858 -9.70054 18 -0.01844 -9.39739 19 -0.01829 -9.09424 20 -0.01812 -8.79108 21 -0.01795 -8.48792 22 -0.01776 -8.18476 23 -0.01755 -7.88160 24 -0.01732 -7.57844 25 -0.01707 -7.27528 26 -0.01680 -6.97213 27 -0.01650 -6.66897 28 -0.01618 -6.36583 29 -0.01583 -6.06269 30 -0.01544 -5.75955 31 -0.01502 -5.45642 32 -0.01456 -5.15328 33 -0.01405 -4.85015 34 -0.01350 -4.54700 35 -0.01289 -4.24386 36 -0.01223 -3.94070 37 -0.01151 -3.63754 38 -0.01072 -3.33438 39 -0.00986 -3.03121 40 -0.00893 -2.72804 41 -0.00792 -2.42488 42 -0.00685 -2.12172 43 -0.00571 -1.81857 44 -0.00452 -1.51544 45 -0.00332 -1.21232 46 -0.00215 -0.90921 47 -0.00111 -0.60613 48 -0.00032 -0.30309 49 0.00000 0.00000 50 -0.00039 0.30312 51 -0.00173 0.60621 52 -0.00417 0.90934 53 -0.00765 1.21248 54 -0.01195 1.51562 55 -0.01670 1.81875 56 -0.02148 2.12180 57 -0.02589 2.42469 58 -0.02963 2.72720 59 -0.03260 3.02926 60 -0.03486 3.33122 61 -0.03651 3.63292 62 -0.03768 3.93406 63 -0.03851 4.23560 64 -0.03912 4.53760 65 -0.03956 4.83941 66 -0.03988 5.14103 67 -0.04011 5.44285 68 -0.04028 5.74510 69 -0.04040 6.04773 70 -0.04048 6.35031 71 -0.04052 6.64950 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278426 -0.391266 2.029698 2 6 0 0.200084 -1.644038 1.457004 3 6 0 1.201594 -1.648263 0.556673 4 6 0 1.860687 -0.408174 0.110289 5 6 0 1.343516 0.872620 0.662547 6 6 0 0.259189 0.785830 1.656117 7 1 0 -1.083624 -0.450731 2.761704 8 1 0 -0.284157 -2.562158 1.786249 9 1 0 1.566812 -2.576401 0.115175 10 1 0 -0.089173 1.728918 2.078185 11 6 0 1.818520 2.071411 0.285071 12 1 0 2.608911 2.201786 -0.439210 13 6 0 2.884888 -0.464263 -0.757342 14 1 0 3.264408 -1.388818 -1.167547 15 1 0 1.453132 3.006690 0.681675 16 1 0 3.413748 0.405328 -1.118846 17 16 0 -1.778362 0.355967 -1.257072 18 8 0 -2.799572 0.656698 -0.336641 19 8 0 -1.299083 -0.771406 -1.948063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458214 0.000000 3 C 2.437274 1.346713 0.000000 4 C 2.874060 2.469536 1.473596 0.000000 5 C 2.469252 2.876137 2.527093 1.487578 0.000000 6 C 1.346904 2.438729 2.832263 2.525871 1.473254 7 H 1.089822 2.184977 3.393886 3.962421 3.471127 8 H 2.184507 1.088960 2.134131 3.471145 3.963549 9 H 3.441674 2.130200 1.090754 2.188057 3.499317 10 H 2.129166 3.441855 3.922554 3.498818 2.188578 11 C 3.675009 4.218688 3.780257 2.486095 1.343584 12 H 4.599581 4.918175 4.218436 2.770141 2.140509 13 C 4.216571 3.674693 2.441714 1.343472 2.485793 14 H 4.875363 4.042709 2.701010 2.136577 3.486141 15 H 4.044944 4.878580 4.663420 3.486242 2.136969 16 H 4.917320 4.600276 3.452278 2.141157 2.770845 17 S 3.689312 3.909025 4.023276 3.961852 3.701079 18 O 3.613027 4.184314 4.703210 4.801220 4.267338 19 O 4.124177 3.821449 3.646364 3.788522 4.062196 6 7 8 9 10 6 C 0.000000 7 H 2.134141 0.000000 8 H 3.394287 2.459426 0.000000 9 H 3.922878 4.306669 2.493748 0.000000 10 H 1.090372 2.491385 4.305412 5.013129 0.000000 11 C 2.442129 4.573549 5.305162 4.657722 2.640427 12 H 3.452031 5.560262 6.001472 4.921827 3.720288 13 C 3.779128 5.304050 4.573167 2.638131 4.657821 14 H 4.661922 5.935015 4.763817 2.436711 5.612625 15 H 2.703193 4.766069 5.937198 5.612909 2.441649 16 H 4.218582 6.001488 5.560580 3.718156 4.923754 17 S 3.580931 4.157401 4.473243 4.655323 3.982749 18 O 3.652914 3.710878 4.603803 5.451823 3.785142 19 O 4.224134 4.725585 4.264030 3.965894 4.891439 11 12 13 14 15 11 C 0.000000 12 H 1.079953 0.000000 13 C 2.941668 2.699109 0.000000 14 H 4.021676 3.721907 1.080327 0.000000 15 H 1.079607 1.800022 4.020972 5.101063 0.000000 16 H 2.700290 2.082530 1.080077 1.801009 3.721959 17 S 4.272998 4.829505 4.761135 5.336837 4.607345 18 O 4.869775 5.625790 5.809185 6.453402 4.964365 19 O 4.773672 5.137016 4.360937 4.670745 5.363228 16 17 18 19 16 H 0.000000 17 S 5.194184 0.000000 18 O 6.267406 1.407303 0.000000 19 O 4.927787 1.406466 2.624429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604225 0.6737732 0.6572182 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59248 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32001 Alpha virt. eigenvalues -- -0.02935 -0.01483 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122178 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.157356 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150299 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.954152 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.939055 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.195157 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849237 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848654 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846344 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844235 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.374982 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840902 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.349401 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841784 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842378 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843013 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855458 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576788 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.568625 Mulliken charges: 1 1 C -0.122178 2 C -0.157356 3 C -0.150299 4 C 0.045848 5 C 0.060945 6 C -0.195157 7 H 0.150763 8 H 0.151346 9 H 0.153656 10 H 0.155765 11 C -0.374982 12 H 0.159098 13 C -0.349401 14 H 0.158216 15 H 0.157622 16 H 0.156987 17 S 1.144542 18 O -0.576788 19 O -0.568625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028584 2 C -0.006010 3 C 0.003357 4 C 0.045848 5 C 0.060945 6 C -0.039392 11 C -0.058263 13 C -0.034198 17 S 1.144542 18 O -0.576788 19 O -0.568625 APT charges: 1 1 C -0.122178 2 C -0.157356 3 C -0.150299 4 C 0.045848 5 C 0.060945 6 C -0.195157 7 H 0.150763 8 H 0.151346 9 H 0.153656 10 H 0.155765 11 C -0.374982 12 H 0.159098 13 C -0.349401 14 H 0.158216 15 H 0.157622 16 H 0.156987 17 S 1.144542 18 O -0.576788 19 O -0.568625 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028584 2 C -0.006010 3 C 0.003357 4 C 0.045848 5 C 0.060945 6 C -0.039392 11 C -0.058263 13 C -0.034198 17 S 1.144542 18 O -0.576788 19 O -0.568625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0533 Y= 0.8423 Z= -0.3464 Tot= 1.3924 N-N= 3.270353813734D+02 E-N=-5.827028037127D+02 KE=-3.416338140527D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.846 -4.313 93.109 -49.892 11.144 61.138 This type of calculation cannot be archived. IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 4 minutes 38.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 10:11:29 2017.