Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8588. 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 22-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoP rod\IRCEndo.chk Default route: MaxDisk=10GB --------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 integral=grid=ultrafine --------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.34056 0.60372 0. C 1.18328 1.62835 0.26855 C 2.35639 1.45329 1.11931 C 2.62946 0.11955 1.64764 C 1.69129 -0.94722 1.30831 C 0.60355 -0.71628 0.53574 H 4.00574 2.49675 2.06767 H -0.54246 0.73385 -0.62185 H 1.00919 2.62651 -0.13427 C 3.24841 2.47664 1.2916 C 3.79748 -0.16581 2.31318 H 1.90423 -1.93912 1.70582 H -0.10047 -1.51156 0.29034 H 4.02912 -1.1723 2.63809 S 5.18466 0.17515 0.47757 O 4.88638 1.58699 0.31785 O 4.9363 -0.92737 -0.39184 H 3.17707 3.40432 0.7368 H 4.36412 0.58426 2.85241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340557 0.603715 0.000000 2 6 0 1.183284 1.628345 0.268550 3 6 0 2.356386 1.453290 1.119305 4 6 0 2.629464 0.119547 1.647640 5 6 0 1.691291 -0.947223 1.308306 6 6 0 0.603551 -0.716276 0.535736 7 1 0 4.005736 2.496753 2.067669 8 1 0 -0.542459 0.733845 -0.621849 9 1 0 1.009191 2.626511 -0.134274 10 6 0 3.248412 2.476636 1.291603 11 6 0 3.797482 -0.165808 2.313184 12 1 0 1.904230 -1.939123 1.705823 13 1 0 -0.100474 -1.511559 0.290338 14 1 0 4.029115 -1.172303 2.638088 15 16 0 5.184658 0.175146 0.477574 16 8 0 4.886383 1.586993 0.317848 17 8 0 4.936304 -0.927373 -0.391840 18 1 0 3.177069 3.404317 0.736795 19 1 0 4.364124 0.584263 2.852410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353578 0.000000 3 C 2.457272 1.459656 0.000000 4 C 2.861509 2.503956 1.460336 0.000000 5 C 2.437531 2.823600 2.498106 1.460587 0.000000 6 C 1.448639 2.429964 2.849561 2.457489 1.354023 7 H 4.614367 3.457918 2.169923 2.778787 4.218324 8 H 1.087818 2.138020 3.457242 3.948296 3.397223 9 H 2.134667 1.090372 2.182394 3.476402 3.913805 10 C 3.692112 2.455807 1.368442 2.462870 3.761345 11 C 4.230049 3.772737 2.474587 1.374279 2.460981 12 H 3.438158 3.913099 3.472307 2.183454 1.089600 13 H 2.180181 3.392272 3.938741 3.457649 2.136623 14 H 4.870237 4.642962 3.463880 2.146832 2.698963 15 S 4.886416 4.262214 3.169321 2.810901 3.762106 16 O 4.661802 3.703658 2.657272 3.002570 4.196650 17 O 4.859903 4.588351 3.821923 3.252235 3.663468 18 H 4.053645 2.710813 2.150893 3.452423 4.633580 19 H 4.932110 4.228969 2.791034 2.162516 3.445830 6 7 8 9 10 6 C 0.000000 7 H 4.923945 0.000000 8 H 2.180870 5.570227 0.000000 9 H 3.433319 3.720843 2.495502 0.000000 10 C 4.214417 1.084538 4.590133 2.658890 0.000000 11 C 3.696421 2.681954 5.315908 4.643454 2.885761 12 H 2.134531 4.921814 4.306867 5.003206 4.634364 13 H 1.090113 6.007198 2.463590 4.305261 5.303138 14 H 4.045038 3.713206 5.929577 5.589000 3.967023 15 S 4.667393 3.050921 5.858391 4.880376 3.115854 16 O 4.867769 2.159879 5.575232 4.039509 2.103001 17 O 4.435956 4.317381 5.729694 5.302702 4.155747 18 H 4.862377 1.811515 4.776214 2.462405 1.083279 19 H 4.604377 2.098065 6.013934 4.934231 2.694811 11 12 13 14 15 11 C 0.000000 12 H 2.664195 0.000000 13 H 4.593148 2.491033 0.000000 14 H 1.082704 2.443822 4.762408 0.000000 15 S 2.325934 4.091447 5.550914 2.796197 0.000000 16 O 2.870432 4.822158 5.871160 3.705690 1.451824 17 O 3.032169 3.823258 5.116226 3.172294 1.425871 18 H 3.951671 5.577767 5.925154 5.028553 3.811188 19 H 1.083722 3.705836 5.557816 1.801024 2.545682 16 17 18 19 16 O 0.000000 17 O 2.613080 0.000000 18 H 2.529810 4.809601 0.000000 19 H 2.775289 3.624582 3.719897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575009 0.8107492 0.6888706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0619240311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825121652E-02 A.U. after 22 cycles NFock= 21 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=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209049 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079288 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141885 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808450 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243015 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058301 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848863 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846398 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856481 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101520 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529612 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838216 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826409 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808472 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645444 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621891 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852579 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826675 Mulliken charges: 1 1 C -0.209049 2 C -0.079288 3 C -0.141885 4 C 0.191550 5 C -0.243015 6 C -0.058301 7 H 0.151137 8 H 0.153602 9 H 0.143519 10 C -0.101520 11 C -0.529612 12 H 0.161784 13 H 0.142548 14 H 0.173591 15 S 1.191528 16 O -0.645444 17 O -0.621891 18 H 0.147421 19 H 0.173325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055446 2 C 0.064231 3 C -0.141885 4 C 0.191550 5 C -0.081231 6 C 0.084247 10 C 0.197038 11 C -0.182696 15 S 1.191528 16 O -0.645444 17 O -0.621891 APT charges: 1 1 C -0.209049 2 C -0.079288 3 C -0.141885 4 C 0.191550 5 C -0.243015 6 C -0.058301 7 H 0.151137 8 H 0.153602 9 H 0.143519 10 C -0.101520 11 C -0.529612 12 H 0.161784 13 H 0.142548 14 H 0.173591 15 S 1.191528 16 O -0.645444 17 O -0.621891 18 H 0.147421 19 H 0.173325 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055446 2 C 0.064231 3 C -0.141885 4 C 0.191550 5 C -0.081231 6 C 0.084247 10 C 0.197038 11 C -0.182696 15 S 1.191528 16 O -0.645444 17 O -0.621891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3977 Z= 2.4956 Tot= 2.8931 N-N= 3.410619240311D+02 E-N=-6.107040363662D+02 KE=-3.438851062267D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.473 5.274 124.269 19.027 1.582 50.909 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000141 -0.000001186 0.000000220 2 6 0.000000266 0.000000629 0.000000452 3 6 -0.000000757 -0.000001422 0.000001021 4 6 -0.000000175 0.000000589 0.000000040 5 6 -0.000000019 0.000000214 -0.000000177 6 6 -0.000000430 0.000000562 -0.000000402 7 1 -0.000000561 -0.000000263 0.000000154 8 1 0.000000077 -0.000000024 -0.000000086 9 1 -0.000000046 0.000000044 0.000000096 10 6 0.000002169 -0.000000934 -0.000002942 11 6 0.000000132 0.000000387 -0.000001211 12 1 -0.000000011 -0.000000158 0.000000079 13 1 0.000000158 0.000000102 0.000000085 14 1 -0.000000124 0.000000087 0.000000525 15 16 -0.000000893 0.000000162 0.000000095 16 8 0.000001763 0.000001017 0.000001044 17 8 -0.000000407 -0.000000439 0.000000020 18 1 -0.000001212 0.000000619 0.000000958 19 1 0.000000211 0.000000012 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002942 RMS 0.000000759 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 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819885 0.158122 -0.745894 2 6 0 -1.974681 1.182655 -0.477658 3 6 0 -0.802568 1.003934 0.369992 4 6 0 -0.531102 -0.325690 0.897343 5 6 0 -1.468684 -1.391590 0.562230 6 6 0 -2.557588 -1.160416 -0.210940 7 1 0 0.842519 2.051440 1.328361 8 1 0 -3.703202 0.290355 -1.366754 9 1 0 -2.148812 2.180903 -0.880096 10 6 0 0.104689 2.022315 0.532936 11 6 0 0.648357 -0.611620 1.552451 12 1 0 -1.256441 -2.383513 0.959849 13 1 0 -3.261341 -1.956320 -0.455323 14 1 0 0.876575 -1.618908 1.878083 15 16 0 2.019371 -0.269547 -0.262558 16 8 0 1.709868 1.146751 -0.421413 17 8 0 1.773819 -1.370153 -1.137836 18 1 0 0.039633 2.945278 -0.031221 19 1 0 1.201837 0.136656 2.108469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354986 0.000000 3 C 2.455639 1.457498 0.000000 4 C 2.858816 2.499930 1.455916 0.000000 5 C 2.436912 2.822080 2.493833 1.458597 0.000000 6 C 1.446899 2.429176 2.846398 2.455952 1.355339 7 H 4.615235 3.457327 2.173029 2.779093 4.216998 8 H 1.087750 2.138802 3.455308 3.945613 3.397497 9 H 2.135413 1.090310 2.181822 3.472647 3.912235 10 C 3.696452 2.459697 1.373596 2.459705 3.759137 11 C 4.231264 3.771086 2.472531 1.379147 2.463890 12 H 3.437124 3.911502 3.468246 2.182810 1.089522 13 H 2.179491 3.392515 3.935710 3.455846 2.137277 14 H 4.868974 4.639820 3.460226 2.148446 2.698774 15 S 4.882101 4.255304 3.159939 2.802398 3.755767 16 O 4.647723 3.685153 2.638002 2.988168 4.184964 17 O 4.857094 4.583002 3.814132 3.247386 3.661216 18 H 4.056580 2.713597 2.153855 3.447782 4.629863 19 H 4.931744 4.227580 2.791436 2.164178 3.443555 6 7 8 9 10 6 C 0.000000 7 H 4.924042 0.000000 8 H 2.180154 5.570336 0.000000 9 H 3.432095 3.720498 2.495423 0.000000 10 C 4.215548 1.085331 4.594403 2.664597 0.000000 11 C 3.699839 2.679516 5.317084 4.641080 2.876212 12 H 2.135344 4.920390 4.306888 5.001561 4.631009 13 H 1.090164 6.007108 2.464446 4.305202 5.304371 14 H 4.045702 3.711443 5.928626 5.585613 3.957743 15 S 4.663138 3.050080 5.854962 4.874403 3.090542 16 O 4.855769 2.152317 5.561331 4.021103 2.062520 17 O 4.434434 4.319346 5.727778 5.297495 4.133559 18 H 4.861541 1.814396 4.779235 2.468634 1.083682 19 H 4.603838 2.098589 6.013335 4.933286 2.691049 11 12 13 14 15 11 C 0.000000 12 H 2.668152 0.000000 13 H 4.596207 2.490950 0.000000 14 H 1.082935 2.444899 4.762455 0.000000 15 S 2.300207 4.085839 5.546917 2.776527 0.000000 16 O 2.848651 4.813485 5.860300 3.692009 1.458399 17 O 3.013250 3.822258 5.114905 3.156373 1.427494 18 H 3.940823 5.572974 5.924691 5.017739 3.782589 19 H 1.084164 3.703202 5.556396 1.800244 2.540695 16 17 18 19 16 O 0.000000 17 O 2.617663 0.000000 18 H 2.485283 4.780685 0.000000 19 H 2.771045 3.624380 3.717169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663155 0.8141139 0.6909743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4277203421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -5.972598 -0.841415 -1.411485 Rot= 1.000000 0.000027 -0.000017 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) = -0.557923849937E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026321 -0.000191472 0.000126480 2 6 0.000407795 0.000044082 0.000199505 3 6 -0.000159705 -0.000773954 -0.000284821 4 6 -0.000351220 0.000147764 -0.000563150 5 6 0.000200937 0.000172740 0.000189465 6 6 -0.000147802 0.000236240 -0.000062028 7 1 -0.000187979 0.000063559 0.000006942 8 1 0.000003354 0.000014397 0.000013710 9 1 0.000022919 -0.000003707 0.000007331 10 6 0.002407764 -0.000870187 -0.001283583 11 6 0.001598117 0.000013616 -0.001418036 12 1 0.000001991 0.000008081 0.000005060 13 1 0.000001775 0.000005643 0.000007707 14 1 0.000040481 -0.000008430 -0.000072273 15 16 -0.001201554 -0.000226377 0.001940460 16 8 -0.002407954 0.001275853 0.001137424 17 8 -0.000261408 0.000300695 0.000124759 18 1 0.000155687 -0.000119349 -0.000118238 19 1 -0.000096877 -0.000089194 0.000043286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002407954 RMS 0.000709061 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 = 0.000003061 at pt 43 Maximum DWI gradient std dev = 0.071871263 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819848 0.157497 -0.744908 2 6 0 -1.972205 1.182461 -0.476392 3 6 0 -0.801755 0.999522 0.367822 4 6 0 -0.531927 -0.325109 0.893790 5 6 0 -1.467931 -1.390307 0.563267 6 6 0 -2.558240 -1.159056 -0.210990 7 1 0 0.837496 2.053416 1.337662 8 1 0 -3.703046 0.292013 -1.365325 9 1 0 -2.146578 2.180612 -0.878752 10 6 0 0.122683 2.013164 0.521185 11 6 0 0.660067 -0.611408 1.539043 12 1 0 -1.256222 -2.382370 0.960559 13 1 0 -3.261178 -1.956005 -0.454550 14 1 0 0.882740 -1.619303 1.867488 15 16 0 2.015274 -0.269372 -0.256164 16 8 0 1.694240 1.153373 -0.413533 17 8 0 1.772083 -1.368252 -1.137103 18 1 0 0.060363 2.932592 -0.049794 19 1 0 1.198085 0.134440 2.113685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356890 0.000000 3 C 2.453543 1.454688 0.000000 4 C 2.855315 2.494909 1.450551 0.000000 5 C 2.436123 2.820340 2.488628 1.456020 0.000000 6 C 1.444582 2.428287 2.842486 2.453967 1.357102 7 H 4.616035 3.455977 2.176793 2.780239 4.215911 8 H 1.087682 2.139839 3.452804 3.942136 3.397854 9 H 2.136400 1.090231 2.181162 3.468089 3.910427 10 C 3.702024 2.464505 1.380426 2.456598 3.757052 11 C 4.232901 3.769456 2.470583 1.385340 2.467224 12 H 3.435763 3.909665 3.463390 2.182059 1.089427 13 H 2.178525 3.392919 3.931946 3.453499 2.138154 14 H 4.867318 4.636202 3.456120 2.150420 2.697978 15 S 4.878473 4.249272 3.152000 2.795306 3.749757 16 O 4.634498 3.667099 2.619957 2.975034 4.174179 17 O 4.854643 4.578469 3.807335 3.243630 3.659158 18 H 4.059551 2.715930 2.157408 3.442931 4.625903 19 H 4.931112 4.225824 2.792090 2.166165 3.440391 6 7 8 9 10 6 C 0.000000 7 H 4.924361 0.000000 8 H 2.179145 5.570027 0.000000 9 H 3.430562 3.719323 2.495226 0.000000 10 C 4.217394 1.085916 4.599727 2.671592 0.000000 11 C 3.704056 2.678306 5.318673 4.638789 2.865867 12 H 2.136417 4.919559 4.306857 4.999660 4.627651 13 H 1.090216 6.007214 2.465430 4.305100 5.306306 14 H 4.046263 3.711015 5.927364 5.581931 3.947789 15 S 4.659465 3.053324 5.851887 4.869399 3.065313 16 O 4.844785 2.147271 5.547842 4.002940 2.020576 17 O 4.433187 4.325013 5.725872 5.293117 4.111498 18 H 4.860520 1.817119 4.781896 2.474517 1.084089 19 H 4.602958 2.101120 6.012439 4.932369 2.687406 11 12 13 14 15 11 C 0.000000 12 H 2.672660 0.000000 13 H 4.599839 2.490817 0.000000 14 H 1.083195 2.445393 4.762067 0.000000 15 S 2.275158 4.080179 5.543017 2.759501 0.000000 16 O 2.827812 4.805708 5.850306 3.680941 1.466981 17 O 2.995189 3.820896 5.113223 3.143490 1.429242 18 H 3.929883 5.568037 5.924090 5.007197 3.757238 19 H 1.084420 3.699683 5.554351 1.798797 2.539103 16 17 18 19 16 O 0.000000 17 O 2.624540 0.000000 18 H 2.442842 4.754943 0.000000 19 H 2.769698 3.627007 3.715468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745739 0.8172243 0.6928685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7611148104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= 0.000219 -0.000118 -0.000108 Rot= 1.000000 0.000021 -0.000001 0.000034 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) = -0.620260859284E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044686 -0.000357685 0.000291931 2 6 0.000832144 0.000042529 0.000467801 3 6 -0.000142608 -0.001573509 -0.000675103 4 6 -0.000605385 0.000239825 -0.001197314 5 6 0.000358383 0.000407896 0.000396524 6 6 -0.000291950 0.000484446 -0.000111064 7 1 -0.000306086 0.000101181 0.000106398 8 1 0.000005699 0.000036262 0.000029628 9 1 0.000051608 -0.000007605 0.000027418 10 6 0.005647529 -0.002419822 -0.003249994 11 6 0.003637937 0.000087864 -0.003612880 12 1 0.000005731 0.000023739 0.000013650 13 1 0.000006918 0.000008675 0.000014753 14 1 0.000121145 -0.000008274 -0.000213507 15 16 -0.002925624 -0.000324135 0.004741740 16 8 -0.005971969 0.002997064 0.002953329 17 8 -0.000643926 0.000668865 0.000281148 18 1 0.000435723 -0.000272423 -0.000373978 19 1 -0.000170583 -0.000134891 0.000109521 ------------------------------------------------------------------- Cartesian Forces: Max 0.005971969 RMS 0.001713896 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 = 0.000004390 at pt 68 Maximum DWI gradient std dev = 0.039755596 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.53132 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819917 0.156567 -0.743938 2 6 0 -1.969775 1.182376 -0.474866 3 6 0 -0.801536 0.994804 0.365666 4 6 0 -0.533362 -0.324403 0.890076 5 6 0 -1.467086 -1.388933 0.564429 6 6 0 -2.559039 -1.157597 -0.211227 7 1 0 0.830761 2.056775 1.347591 8 1 0 -3.702760 0.293527 -1.364224 9 1 0 -2.144526 2.180267 -0.877459 10 6 0 0.141304 2.004105 0.509488 11 6 0 0.671867 -0.611007 1.526098 12 1 0 -1.255914 -2.381253 0.961082 13 1 0 -3.260843 -1.955843 -0.454031 14 1 0 0.887747 -1.619422 1.858404 15 16 0 2.011533 -0.269605 -0.250030 16 8 0 1.678744 1.161016 -0.405689 17 8 0 1.770394 -1.366759 -1.136502 18 1 0 0.079088 2.921005 -0.066513 19 1 0 1.193116 0.131955 2.120052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359200 0.000000 3 C 2.451066 1.451365 0.000000 4 C 2.851258 2.489324 1.444725 0.000000 5 C 2.435271 2.818591 2.482874 1.452966 0.000000 6 C 1.441827 2.427388 2.838037 2.451622 1.359235 7 H 4.616571 3.453827 2.180906 2.782114 4.215014 8 H 1.087623 2.141086 3.449842 3.938120 3.398324 9 H 2.137602 1.090140 2.180437 3.463149 3.908599 10 C 3.708544 2.469988 1.388639 2.453971 3.755348 11 C 4.234948 3.768070 2.469037 1.392566 2.470849 12 H 3.434200 3.907812 3.458141 2.181227 1.089324 13 H 2.177323 3.393480 3.927647 3.450706 2.139208 14 H 4.865500 4.632456 3.451973 2.152738 2.696801 15 S 4.875292 4.243773 3.145022 2.789146 3.743932 16 O 4.621827 3.649237 2.602768 2.962919 4.164086 17 O 4.852380 4.574355 3.801094 3.240497 3.657176 18 H 4.062666 2.717981 2.161603 3.438435 4.622154 19 H 4.930262 4.223845 2.793030 2.168370 3.436530 6 7 8 9 10 6 C 0.000000 7 H 4.924718 0.000000 8 H 2.177902 5.569182 0.000000 9 H 3.428851 3.717314 2.494959 0.000000 10 C 4.219910 1.086527 4.605833 2.679491 0.000000 11 C 3.708883 2.678464 5.320667 4.636848 2.855486 12 H 2.137703 4.919318 4.306802 4.997732 4.624664 13 H 1.090265 6.007342 2.466456 4.304980 5.308875 14 H 4.046849 3.711953 5.925998 5.578284 3.937854 15 S 4.656196 3.059192 5.849076 4.865014 3.040457 16 O 4.834521 2.143700 5.534611 3.984826 1.977895 17 O 4.432141 4.332923 5.723969 5.289149 4.089737 18 H 4.859594 1.819779 4.784357 2.480078 1.084599 19 H 4.601791 2.105453 6.011313 4.931583 2.684246 11 12 13 14 15 11 C 0.000000 12 H 2.677565 0.000000 13 H 4.603879 2.490634 0.000000 14 H 1.083482 2.445579 4.761442 0.000000 15 S 2.250753 4.074562 5.539220 2.744157 0.000000 16 O 2.808142 4.798745 5.840947 3.671870 1.477042 17 O 2.977812 3.819372 5.111373 3.132471 1.430989 18 H 3.919554 5.563463 5.923593 4.997471 3.734704 19 H 1.084654 3.695561 5.551807 1.796950 2.539359 16 17 18 19 16 O 0.000000 17 O 2.632895 0.000000 18 H 2.402395 4.731841 0.000000 19 H 2.770229 3.631053 3.714961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822923 0.8201533 0.6945993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0685462808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= 0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000008 0.000027 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) = -0.746206395735E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.82D-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 -0.000096444 -0.000663847 0.000510828 2 6 0.001368854 0.000057901 0.000915801 3 6 -0.000247206 -0.002677829 -0.001196991 4 6 -0.001079666 0.000370491 -0.002071754 5 6 0.000576222 0.000758833 0.000705537 6 6 -0.000528582 0.000841105 -0.000224348 7 1 -0.000487039 0.000189015 0.000278310 8 1 0.000013996 0.000062212 0.000040318 9 1 0.000086989 -0.000015571 0.000053462 10 6 0.010212378 -0.004571392 -0.005963524 11 6 0.006365726 0.000263350 -0.006496765 12 1 0.000013926 0.000045027 0.000019400 13 1 0.000019396 0.000007994 0.000017437 14 1 0.000196584 -0.000001922 -0.000363783 15 16 -0.004945709 -0.000774576 0.008342528 16 8 -0.010780260 0.005802759 0.005431024 17 8 -0.001155524 0.000963781 0.000420826 18 1 0.000759057 -0.000467932 -0.000661049 19 1 -0.000292698 -0.000189397 0.000242745 ------------------------------------------------------------------- Cartesian Forces: Max 0.010780260 RMS 0.003083965 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 = 0.000004738 at pt 68 Maximum DWI gradient std dev = 0.017426205 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.79699 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820080 0.155365 -0.742979 2 6 0 -1.967382 1.182412 -0.473113 3 6 0 -0.801832 0.989905 0.363467 4 6 0 -0.535299 -0.323701 0.886256 5 6 0 -1.466153 -1.387500 0.565706 6 6 0 -2.559984 -1.156054 -0.211623 7 1 0 0.822609 2.061249 1.357624 8 1 0 -3.702355 0.294915 -1.363424 9 1 0 -2.142641 2.179890 -0.876232 10 6 0 0.160449 1.995147 0.497851 11 6 0 0.683659 -0.610476 1.513650 12 1 0 -1.255567 -2.380195 0.961445 13 1 0 -3.260366 -1.955811 -0.453727 14 1 0 0.891883 -1.619354 1.850499 15 16 0 2.008121 -0.270193 -0.244138 16 8 0 1.663378 1.169550 -0.397886 17 8 0 1.768741 -1.365592 -1.135995 18 1 0 0.095998 2.910494 -0.081509 19 1 0 1.187276 0.129229 2.127067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361890 0.000000 3 C 2.448266 1.447561 0.000000 4 C 2.846777 2.483369 1.438718 0.000000 5 C 2.434381 2.816882 2.476748 1.449452 0.000000 6 C 1.438683 2.426515 2.833190 2.448980 1.361717 7 H 4.616720 3.450797 2.185162 2.784616 4.214195 8 H 1.087583 2.142530 3.446476 3.933700 3.398922 9 H 2.139014 1.090039 2.179607 3.458017 3.906801 10 C 3.715913 2.476081 1.398054 2.451934 3.754031 11 C 4.237342 3.766920 2.467959 1.400614 2.474683 12 H 3.432466 3.905996 3.452684 2.180277 1.089219 13 H 2.175910 3.394205 3.922938 3.447511 2.140426 14 H 4.863582 4.628657 3.447923 2.155303 2.695327 15 S 4.872522 4.238763 3.138927 2.783817 3.738289 16 O 4.609670 3.631562 2.586347 2.951779 4.154634 17 O 4.850263 4.570596 3.795339 3.237844 3.655243 18 H 4.065929 2.719771 2.166278 3.434402 4.618653 19 H 4.929173 4.221611 2.794208 2.170719 3.432055 6 7 8 9 10 6 C 0.000000 7 H 4.924988 0.000000 8 H 2.176458 5.567705 0.000000 9 H 3.427011 3.714417 2.494633 0.000000 10 C 4.223053 1.087214 4.612634 2.688208 0.000000 11 C 3.714221 2.679882 5.323007 4.635261 2.845148 12 H 2.139185 4.919573 4.306739 4.995832 4.622082 13 H 1.090303 6.007367 2.467523 4.304863 5.312020 14 H 4.047516 3.714104 5.924590 5.574734 3.928012 15 S 4.653320 3.067034 5.846511 4.861201 3.015991 16 O 4.824926 2.140989 5.521626 3.966786 1.934619 17 O 4.431278 4.342412 5.722054 5.285530 4.068246 18 H 4.858804 1.822165 4.786652 2.485331 1.085206 19 H 4.600367 2.111333 6.009948 4.930858 2.681486 11 12 13 14 15 11 C 0.000000 12 H 2.682803 0.000000 13 H 4.608235 2.490388 0.000000 14 H 1.083818 2.445576 4.760656 0.000000 15 S 2.227063 4.069054 5.535539 2.730152 0.000000 16 O 2.789679 4.792568 5.832175 3.664482 1.488403 17 O 2.961118 3.817737 5.109380 3.122887 1.432694 18 H 3.909872 5.559305 5.923229 4.988548 3.714758 19 H 1.084931 3.690985 5.548821 1.794795 2.540854 16 17 18 19 16 O 0.000000 17 O 2.642508 0.000000 18 H 2.363823 4.711148 0.000000 19 H 2.772062 3.635955 3.715391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894919 0.8229132 0.6961748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3532857930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= 0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954677710928E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189411 -0.001135277 0.000785822 2 6 0.002007382 0.000126485 0.001544974 3 6 -0.000519874 -0.004030978 -0.001889840 4 6 -0.001800214 0.000460867 -0.003166405 5 6 0.000865912 0.001200461 0.001129493 6 6 -0.000877768 0.001312751 -0.000409932 7 1 -0.000749573 0.000339611 0.000496734 8 1 0.000029035 0.000091076 0.000043632 9 1 0.000126804 -0.000026890 0.000081099 10 6 0.016041657 -0.007230053 -0.009335395 11 6 0.009684621 0.000505187 -0.009876259 12 1 0.000024333 0.000068208 0.000020644 13 1 0.000039239 0.000002951 0.000014798 14 1 0.000263067 0.000007583 -0.000513476 15 16 -0.007092727 -0.001732119 0.012593960 16 8 -0.016693174 0.009813638 0.008459594 17 8 -0.001785517 0.001165060 0.000540812 18 1 0.001090930 -0.000676603 -0.000949598 19 1 -0.000464723 -0.000261961 0.000429343 ------------------------------------------------------------------- Cartesian Forces: Max 0.016693174 RMS 0.004783053 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 = 0.000003863 at pt 69 Maximum DWI gradient std dev = 0.009330075 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.06268 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820318 0.153954 -0.742018 2 6 0 -1.965027 1.182567 -0.471184 3 6 0 -0.802487 0.985005 0.361163 4 6 0 -0.537554 -0.323143 0.882401 5 6 0 -1.465152 -1.386044 0.567081 6 6 0 -2.561058 -1.154451 -0.212133 7 1 0 0.813304 2.066602 1.367294 8 1 0 -3.701851 0.296213 -1.362879 9 1 0 -2.140887 2.179501 -0.875092 10 6 0 0.179993 1.986239 0.486254 11 6 0 0.695333 -0.609874 1.501660 12 1 0 -1.255224 -2.379224 0.961676 13 1 0 -3.259779 -1.955881 -0.453588 14 1 0 0.895442 -1.619203 1.843391 15 16 0 2.004988 -0.271076 -0.238431 16 8 0 1.648105 1.178854 -0.390131 17 8 0 1.767102 -1.364665 -1.135555 18 1 0 0.111333 2.900935 -0.094985 19 1 0 1.180902 0.126279 2.134274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364888 0.000000 3 C 2.445260 1.443375 0.000000 4 C 2.842071 2.477304 1.432875 0.000000 5 C 2.433476 2.815250 2.470506 1.445553 0.000000 6 C 1.435241 2.425699 2.828164 2.446149 1.364485 7 H 4.616344 3.446831 2.189277 2.787619 4.213368 8 H 1.087569 2.144132 3.442828 3.929078 3.399640 9 H 2.140602 1.089929 2.178638 3.452925 3.905073 10 C 3.723948 2.482678 1.408327 2.450521 3.753043 11 C 4.239968 3.765963 2.467355 1.409152 2.478624 12 H 3.430610 3.904263 3.447264 2.179175 1.089120 13 H 2.174332 3.395077 3.918024 3.444010 2.141766 14 H 4.861615 4.624874 3.444106 2.157951 2.693648 15 S 4.870095 4.234179 3.133555 2.779118 3.732811 16 O 4.597940 3.614043 2.570491 2.941503 4.145760 17 O 4.848247 4.567118 3.789974 3.235484 3.653340 18 H 4.069292 2.721320 2.171158 3.430892 4.615390 19 H 4.927837 4.219126 2.795562 2.173075 3.427071 6 7 8 9 10 6 C 0.000000 7 H 4.925047 0.000000 8 H 2.174868 5.565496 0.000000 9 H 3.425098 3.710564 2.494257 0.000000 10 C 4.226706 1.088013 4.619978 2.697610 0.000000 11 C 3.719911 2.682442 5.325580 4.633974 2.834860 12 H 2.140817 4.920234 4.306681 4.994006 4.619865 13 H 1.090322 6.007161 2.468636 4.304762 5.315604 14 H 4.048279 3.717334 5.923182 5.571320 3.918278 15 S 4.650787 3.076232 5.844160 4.857874 2.991863 16 O 4.815916 2.138582 5.508840 3.948790 1.890839 17 O 4.430561 4.352882 5.720108 5.282171 4.046942 18 H 4.858143 1.824044 4.788789 2.490286 1.085920 19 H 4.598713 2.118547 6.008347 4.930141 2.679038 11 12 13 14 15 11 C 0.000000 12 H 2.688281 0.000000 13 H 4.612769 2.490067 0.000000 14 H 1.084236 2.445490 4.759761 0.000000 15 S 2.204064 4.063685 5.531965 2.717080 0.000000 16 O 2.772399 4.787131 5.823909 3.658448 1.500891 17 O 2.945047 3.816040 5.107264 3.114273 1.434350 18 H 3.900784 5.555546 5.922977 4.980339 3.697048 19 H 1.085310 3.686087 5.545454 1.792430 2.542978 16 17 18 19 16 O 0.000000 17 O 2.653169 0.000000 18 H 2.326875 4.692516 0.000000 19 H 2.774674 3.641199 3.716490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962238 0.8255327 0.6976136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6202801378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 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) = -0.125961001634E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315173 -0.001714826 0.001101935 2 6 0.002682248 0.000264996 0.002291644 3 6 -0.000878126 -0.005396118 -0.002760534 4 6 -0.002621855 0.000381997 -0.004348125 5 6 0.001196669 0.001667244 0.001634158 6 6 -0.001317033 0.001845949 -0.000636071 7 1 -0.001068073 0.000534502 0.000704409 8 1 0.000049842 0.000121324 0.000039671 9 1 0.000166818 -0.000038770 0.000106556 10 6 0.022592595 -0.010190914 -0.013074799 11 6 0.013214393 0.000758103 -0.013405919 12 1 0.000032363 0.000088219 0.000017979 13 1 0.000063854 -0.000006130 0.000007820 14 1 0.000328559 0.000014946 -0.000664705 15 16 -0.009177391 -0.003111055 0.017157698 16 8 -0.023197552 0.014693507 0.011759559 17 8 -0.002493841 0.001309255 0.000656666 18 1 0.001397804 -0.000872375 -0.001208939 19 1 -0.000656102 -0.000349853 0.000620996 ------------------------------------------------------------------- Cartesian Forces: Max 0.023197552 RMS 0.006661498 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 = 0.000001575 at pt 71 Maximum DWI gradient std dev = 0.005949657 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32839 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820608 0.152413 -0.741044 2 6 0 -1.962725 1.182832 -0.469133 3 6 0 -0.803300 0.980290 0.358699 4 6 0 -0.539910 -0.322859 0.878583 5 6 0 -1.464122 -1.384601 0.568529 6 6 0 -2.562236 -1.152824 -0.212702 7 1 0 0.803156 2.072560 1.376169 8 1 0 -3.701264 0.297458 -1.362529 9 1 0 -2.139230 2.179121 -0.874035 10 6 0 0.199803 1.977277 0.474651 11 6 0 0.706793 -0.609250 1.490031 12 1 0 -1.254928 -2.378358 0.961815 13 1 0 -3.259112 -1.956028 -0.453562 14 1 0 0.898738 -1.619053 1.836671 15 16 0 2.002064 -0.272182 -0.232834 16 8 0 1.632872 1.188786 -0.382412 17 8 0 1.765454 -1.363884 -1.135150 18 1 0 0.125396 2.892136 -0.107203 19 1 0 1.174346 0.123131 2.141231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368087 0.000000 3 C 2.442201 1.438956 0.000000 4 C 2.837368 2.471405 1.427533 0.000000 5 C 2.432580 2.813726 2.464431 1.441387 0.000000 6 C 1.431623 2.424965 2.823212 2.443266 1.367442 7 H 4.615324 3.441926 2.192943 2.790959 4.212457 8 H 1.087584 2.145825 3.439053 3.924479 3.400458 9 H 2.142314 1.089813 2.177508 3.448101 3.903444 10 C 3.732415 2.489658 1.419029 2.449686 3.752290 11 C 4.242686 3.765130 2.467171 1.417800 2.482580 12 H 3.428685 3.902648 3.442126 2.177902 1.089032 13 H 2.172661 3.396072 3.913150 3.440336 2.143173 14 H 4.859654 4.621176 3.440628 2.160500 2.691888 15 S 4.867928 4.229947 3.128685 2.774788 3.727479 16 O 4.586520 3.596647 2.554927 2.931921 4.137388 17 O 4.846281 4.563842 3.784870 3.233196 3.651453 18 H 4.072686 2.722676 2.175936 3.427915 4.612337 19 H 4.926258 4.216418 2.797003 2.175284 3.421719 6 7 8 9 10 6 C 0.000000 7 H 4.924782 0.000000 8 H 2.173202 5.562487 0.000000 9 H 3.423179 3.705727 2.493839 0.000000 10 C 4.230702 1.088967 4.627672 2.707540 0.000000 11 C 3.725765 2.685956 5.328245 4.632890 2.824563 12 H 2.142540 4.921186 4.306638 4.992289 4.617914 13 H 1.090315 6.006618 2.469802 4.304694 5.319451 14 H 4.049153 3.721453 5.921818 5.568062 3.908606 15 S 4.648524 3.086112 5.841974 4.854930 2.967953 16 O 4.807377 2.135906 5.496190 3.930803 1.846608 17 O 4.429939 4.363702 5.718109 5.278980 4.025677 18 H 4.857592 1.825228 4.790775 2.494986 1.086765 19 H 4.596858 2.126823 6.006522 4.929373 2.676767 11 12 13 14 15 11 C 0.000000 12 H 2.693902 0.000000 13 H 4.617334 2.489660 0.000000 14 H 1.084760 2.445444 4.758828 0.000000 15 S 2.181651 4.058468 5.528475 2.704486 0.000000 16 O 2.756192 4.782348 5.816049 3.653388 1.514299 17 O 2.929473 3.814332 5.105043 3.106128 1.435957 18 H 3.892157 5.552135 5.922800 4.972679 3.681110 19 H 1.085841 3.681011 5.541787 1.789951 2.545108 16 17 18 19 16 O 0.000000 17 O 2.664642 0.000000 18 H 2.291206 4.675486 0.000000 19 H 2.777524 3.646272 3.717948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025857 0.8280518 0.6989437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8762288654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 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) = -0.166418779494E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000449466 -0.002273759 0.001429893 2 6 0.003284756 0.000459537 0.003038440 3 6 -0.001125114 -0.006455240 -0.003759224 4 6 -0.003278458 0.000036041 -0.005422269 5 6 0.001496305 0.002067688 0.002144147 6 6 -0.001780992 0.002342784 -0.000837945 7 1 -0.001388752 0.000733565 0.000834616 8 1 0.000073590 0.000151178 0.000031216 9 1 0.000201861 -0.000047493 0.000127423 10 6 0.028959932 -0.013179179 -0.016744592 11 6 0.016419750 0.000964326 -0.016691935 12 1 0.000032965 0.000100392 0.000013882 13 1 0.000088475 -0.000017701 -0.000000937 14 1 0.000403668 0.000015617 -0.000822264 15 16 -0.011037599 -0.004641534 0.021603697 16 8 -0.029506036 0.019758489 0.014924818 17 8 -0.003220710 0.001462892 0.000785996 18 1 0.001647874 -0.001034327 -0.001413346 19 1 -0.000822049 -0.000443277 0.000758385 ------------------------------------------------------------------- Cartesian Forces: Max 0.029506036 RMS 0.008486903 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 = 0.000003295 at pt 27 Maximum DWI gradient std dev = 0.004626315 at pt 12 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59412 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820929 0.150828 -0.740044 2 6 0 -1.960495 1.183188 -0.467009 3 6 0 -0.804067 0.975902 0.356033 4 6 0 -0.542161 -0.322930 0.874848 5 6 0 -1.463103 -1.383206 0.570023 6 6 0 -2.563489 -1.151209 -0.213277 7 1 0 0.792486 2.078852 1.383898 8 1 0 -3.700613 0.298690 -1.362314 9 1 0 -2.137648 2.178771 -0.873039 10 6 0 0.219746 1.968152 0.462993 11 6 0 0.717975 -0.608638 1.478632 12 1 0 -1.254721 -2.377605 0.961904 13 1 0 -3.258398 -1.956232 -0.453606 14 1 0 0.902051 -1.618967 1.829978 15 16 0 1.999273 -0.273442 -0.227262 16 8 0 1.617637 1.199204 -0.374718 17 8 0 1.763772 -1.363155 -1.134750 18 1 0 0.138463 2.883901 -0.118429 19 1 0 1.167914 0.119816 2.147572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371372 0.000000 3 C 2.439234 1.434465 0.000000 4 C 2.832862 2.465896 1.422930 0.000000 5 C 2.431712 2.812332 2.458762 1.437094 0.000000 6 C 1.427956 2.424333 2.818560 2.440456 1.370485 7 H 4.613586 3.436128 2.195902 2.794454 4.211404 8 H 1.087625 2.147538 3.435304 3.920093 3.401346 9 H 2.144087 1.089692 2.176224 3.443718 3.901937 10 C 3.741079 2.496903 1.429753 2.449323 3.751671 11 C 4.245368 3.764354 2.467308 1.426228 2.486489 12 H 3.426749 3.901174 3.437467 2.176468 1.088955 13 H 2.170974 3.397159 3.908537 3.436627 2.144588 14 H 4.857753 4.617618 3.437543 2.162807 2.690172 15 S 4.865932 4.225993 3.124069 2.770556 3.722269 16 O 4.575306 3.579358 2.539392 2.922847 4.129448 17 O 4.844319 4.560692 3.779870 3.230771 3.649572 18 H 4.076039 2.723886 2.180353 3.425436 4.609466 19 H 4.924444 4.213518 2.798429 2.177201 3.416136 6 7 8 9 10 6 C 0.000000 7 H 4.924107 0.000000 8 H 2.171531 5.558651 0.000000 9 H 3.421314 3.699924 2.493382 0.000000 10 C 4.234873 1.090115 4.635523 2.717839 0.000000 11 C 3.731614 2.690191 5.330867 4.631910 2.814179 12 H 2.144288 4.922311 4.306615 4.990705 4.616121 13 H 1.090284 6.005663 2.471028 4.304678 5.323385 14 H 4.050142 3.726239 5.920528 5.564969 3.898925 15 S 4.646446 3.096039 5.839896 4.852267 2.944132 16 O 4.799200 2.132460 5.483617 3.912805 1.801982 17 O 4.429359 4.374288 5.716032 5.275871 4.004299 18 H 4.857124 1.825606 4.792606 2.499465 1.087775 19 H 4.594832 2.135876 6.004486 4.928501 2.674542 11 12 13 14 15 11 C 0.000000 12 H 2.699590 0.000000 13 H 4.621806 2.489165 0.000000 14 H 1.085400 2.445557 4.757923 0.000000 15 S 2.159665 4.053406 5.525045 2.691945 0.000000 16 O 2.740911 4.778134 5.808504 3.648951 1.528423 17 O 2.914232 3.812659 5.102733 3.098001 1.437522 18 H 3.883847 5.549011 5.922659 4.965398 3.666507 19 H 1.086541 3.675879 5.537900 1.787433 2.546693 16 17 18 19 16 O 0.000000 17 O 2.676694 0.000000 18 H 2.256512 4.659617 0.000000 19 H 2.780158 3.650738 3.719502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086954 0.8305120 0.7001945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1280285950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 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) = -0.215861891981E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.53D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565002 -0.002678407 0.001739479 2 6 0.003718453 0.000675766 0.003666144 3 6 -0.001072803 -0.006999549 -0.004793933 4 6 -0.003542594 -0.000571571 -0.006241673 5 6 0.001690798 0.002322797 0.002578908 6 6 -0.002193790 0.002711414 -0.000951182 7 1 -0.001653347 0.000894490 0.000844459 8 1 0.000096576 0.000178993 0.000022613 9 1 0.000227680 -0.000050084 0.000143514 10 6 0.034224462 -0.015893494 -0.019905025 11 6 0.018860721 0.001078939 -0.019427029 12 1 0.000022891 0.000102355 0.000011714 13 1 0.000107957 -0.000029396 -0.000008307 14 1 0.000494271 0.000007043 -0.000986054 15 16 -0.012582237 -0.006017495 0.025560254 16 8 -0.034817803 0.024252916 0.017548148 17 8 -0.003907794 0.001694656 0.000943968 18 1 0.001816459 -0.001149122 -0.001547681 19 1 -0.000924901 -0.000530252 0.000801682 ------------------------------------------------------------------- Cartesian Forces: Max 0.034817803 RMS 0.010030925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005439 at pt 28 Maximum DWI gradient std dev = 0.003865468 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.85985 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821266 0.149273 -0.739006 2 6 0 -1.958353 1.183622 -0.464849 3 6 0 -0.804616 0.971911 0.353131 4 6 0 -0.544151 -0.323388 0.871206 5 6 0 -1.462136 -1.381889 0.571542 6 6 0 -2.564791 -1.149635 -0.213813 7 1 0 0.781586 2.085242 1.390235 8 1 0 -3.699911 0.299942 -1.362177 9 1 0 -2.136127 2.178471 -0.872071 10 6 0 0.239695 1.958794 0.451248 11 6 0 0.728863 -0.608067 1.467327 12 1 0 -1.254643 -2.376969 0.961983 13 1 0 -3.257668 -1.956474 -0.453680 14 1 0 0.905600 -1.618988 1.823025 15 16 0 1.996543 -0.274798 -0.221630 16 8 0 1.602389 1.209984 -0.367052 17 8 0 1.762029 -1.362395 -1.134325 18 1 0 0.150712 2.876089 -0.128883 19 1 0 1.161836 0.116349 2.153039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374648 0.000000 3 C 2.436468 1.430043 0.000000 4 C 2.828682 2.460912 1.419170 0.000000 5 C 2.430890 2.811082 2.453652 1.432801 0.000000 6 C 1.424349 2.423814 2.814356 2.437814 1.373526 7 H 4.611093 3.429507 2.197982 2.797940 4.210172 8 H 1.087686 2.149212 3.431699 3.916039 3.402273 9 H 2.145871 1.089568 2.174818 3.439869 3.900570 10 C 3.749740 2.504305 1.440191 2.449313 3.751115 11 C 4.247927 3.763586 2.467655 1.434213 2.490323 12 H 3.424846 3.899854 3.433397 2.174909 1.088890 13 H 2.169339 3.398316 3.904338 3.432997 2.145965 14 H 4.855953 4.614241 3.434848 2.164790 2.688606 15 S 4.864030 4.222244 3.119474 2.766184 3.717154 16 O 4.564228 3.562182 2.523691 2.914129 4.121902 17 O 4.842314 4.557592 3.774808 3.228026 3.647684 18 H 4.079268 2.724973 2.184236 3.423400 4.606762 19 H 4.922409 4.210461 2.799747 2.178728 3.410437 6 7 8 9 10 6 C 0.000000 7 H 4.922971 0.000000 8 H 2.169910 5.553996 0.000000 9 H 3.419553 3.693206 2.492888 0.000000 10 C 4.239078 1.091481 4.643360 2.728363 0.000000 11 C 3.737337 2.694929 5.333349 4.630955 2.803655 12 H 2.146004 4.923510 4.306612 4.989268 4.614405 13 H 1.090231 6.004254 2.472319 4.304727 5.327267 14 H 4.051249 3.731489 5.919336 5.562045 3.889181 15 S 4.644477 3.105482 5.837872 4.849800 2.920310 16 O 4.791312 2.127875 5.471091 3.894806 1.757061 17 O 4.428768 4.384161 5.713849 5.272772 3.982692 18 H 4.856710 1.825146 4.794251 2.503724 1.088990 19 H 4.592652 2.145460 6.002252 4.927494 2.672272 11 12 13 14 15 11 C 0.000000 12 H 2.705305 0.000000 13 H 4.626111 2.488580 0.000000 14 H 1.086148 2.445931 4.757109 0.000000 15 S 2.137910 4.048489 5.521650 2.679108 0.000000 16 O 2.726409 4.774431 5.801217 3.644864 1.543075 17 O 2.899144 3.811060 5.100350 3.089536 1.439053 18 H 3.875757 5.546136 5.922518 4.958379 3.652914 19 H 1.087403 3.670778 5.533859 1.784926 2.547309 16 17 18 19 16 O 0.000000 17 O 2.689112 0.000000 18 H 2.222610 4.644567 0.000000 19 H 2.782262 3.654268 3.720981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146674 0.8329499 0.7013915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3816117320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 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) = -0.272250390739E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643774 -0.002849847 0.002011116 2 6 0.003940496 0.000878325 0.004099208 3 6 -0.000645370 -0.007020615 -0.005767679 4 6 -0.003334218 -0.001338186 -0.006766396 5 6 0.001741070 0.002394465 0.002886250 6 6 -0.002502520 0.002905001 -0.000939762 7 1 -0.001821216 0.000989908 0.000731566 8 1 0.000115397 0.000203603 0.000017968 9 1 0.000242123 -0.000045490 0.000156363 10 6 0.037729635 -0.018040680 -0.022222349 11 6 0.020342845 0.001075928 -0.021454002 12 1 0.000001607 0.000094407 0.000014344 13 1 0.000118499 -0.000038679 -0.000011675 14 1 0.000597939 -0.000011591 -0.001148852 15 16 -0.013781776 -0.007029155 0.028803167 16 8 -0.038524716 0.027596095 0.019317386 17 8 -0.004516046 0.002047183 0.001137811 18 1 0.001888355 -0.001209140 -0.001608895 19 1 -0.000948332 -0.000601532 0.000744432 ------------------------------------------------------------------- Cartesian Forces: Max 0.038524716 RMS 0.011135473 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 = 0.000006598 at pt 28 Maximum DWI gradient std dev = 0.003246511 at pt 24 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12558 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821608 0.147804 -0.737914 2 6 0 -1.956302 1.184120 -0.462674 3 6 0 -0.804815 0.968314 0.349964 4 6 0 -0.545774 -0.324232 0.867626 5 6 0 -1.461248 -1.380675 0.573075 6 6 0 -2.566130 -1.148120 -0.214273 7 1 0 0.770686 2.091549 1.395040 8 1 0 -3.699168 0.301245 -1.362062 9 1 0 -2.134657 2.178239 -0.871097 10 6 0 0.259516 1.949186 0.439405 11 6 0 0.739490 -0.607568 1.455974 12 1 0 -1.254728 -2.376451 0.962094 13 1 0 -3.256956 -1.956739 -0.453753 14 1 0 0.909555 -1.619154 1.815591 15 16 0 1.993808 -0.276211 -0.215849 16 8 0 1.587155 1.221014 -0.359440 17 8 0 1.760193 -1.361526 -1.133848 18 1 0 0.162226 2.868619 -0.138737 19 1 0 1.156269 0.112726 2.157472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377847 0.000000 3 C 2.433961 1.425789 0.000000 4 C 2.824889 2.456505 1.416246 0.000000 5 C 2.430128 2.809987 2.449169 1.428609 0.000000 6 C 1.420876 2.423414 2.810673 2.435392 1.376503 7 H 4.607843 3.422133 2.199101 2.801291 4.208740 8 H 1.087757 2.150801 3.428307 3.912368 3.403218 9 H 2.147627 1.089446 2.173335 3.436578 3.899356 10 C 3.758242 2.511756 1.450142 2.449550 3.750582 11 C 4.250312 3.762798 2.468104 1.441643 2.494083 12 H 3.423012 3.898697 3.429953 2.173280 1.088833 13 H 2.167805 3.399525 3.900626 3.429523 2.147275 14 H 4.854288 4.611071 3.432509 2.166436 2.687271 15 S 4.862157 4.218632 3.114687 2.761466 3.712095 16 O 4.553265 3.545153 2.507715 2.905661 4.114745 17 O 4.840222 4.554462 3.769499 3.224804 3.645769 18 H 4.082293 2.725919 2.187500 3.421744 4.604220 19 H 4.920163 4.207274 2.800887 2.179813 3.404696 6 7 8 9 10 6 C 0.000000 7 H 4.921350 0.000000 8 H 2.168376 5.548549 0.000000 9 H 3.417931 3.685636 2.492358 0.000000 10 C 4.243215 1.093070 4.651039 2.738967 0.000000 11 C 3.742865 2.699985 5.335630 4.629978 2.792988 12 H 2.147652 4.924710 4.306628 4.987992 4.612730 13 H 1.090163 6.002380 2.473675 4.304854 5.330999 14 H 4.052482 3.737040 5.918255 5.559291 3.879368 15 S 4.642548 3.114045 5.835857 4.847462 2.896467 16 O 4.783686 2.121945 5.458611 3.876849 1.712020 17 O 4.428118 4.392963 5.711524 5.269614 3.960804 18 H 4.856318 1.823879 4.795654 2.507717 1.090445 19 H 4.590333 2.155393 5.999827 4.926334 2.669927 11 12 13 14 15 11 C 0.000000 12 H 2.711046 0.000000 13 H 4.630216 2.487910 0.000000 14 H 1.086993 2.446646 4.756438 0.000000 15 S 2.116153 4.043704 5.518269 2.665680 0.000000 16 O 2.712559 4.771217 5.794171 3.640942 1.558098 17 O 2.884002 3.809566 5.097901 3.080447 1.440558 18 H 3.867843 5.543496 5.922341 4.951566 3.640137 19 H 1.088406 3.665766 5.529714 1.782459 2.546644 16 17 18 19 16 O 0.000000 17 O 2.701696 0.000000 18 H 2.189460 4.630105 0.000000 19 H 2.783669 3.656629 3.722317 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206053 0.8353964 0.7025546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6416541422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332915888636E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000680372 -0.002774317 0.002237756 2 6 0.003960755 0.001041710 0.004313531 3 6 0.000109624 -0.006654247 -0.006606439 4 6 -0.002707701 -0.002129183 -0.007041705 5 6 0.001648755 0.002285713 0.003049043 6 6 -0.002686316 0.002924050 -0.000799092 7 1 -0.001876904 0.001011995 0.000526123 8 1 0.000127719 0.000224189 0.000020257 9 1 0.000244955 -0.000034327 0.000168165 10 6 0.039120271 -0.019352267 -0.023483260 11 6 0.020885397 0.000945364 -0.022737605 12 1 -0.000029190 0.000078781 0.000023504 13 1 0.000118041 -0.000043410 -0.000009391 14 1 0.000705696 -0.000039582 -0.001299436 15 16 -0.014627437 -0.007597966 0.031241714 16 8 -0.040245040 0.029446719 0.020027904 17 8 -0.005029245 0.002529859 0.001365274 18 1 0.001857001 -0.001210179 -0.001602008 19 1 -0.000896011 -0.000652901 0.000605663 ------------------------------------------------------------------- Cartesian Forces: Max 0.040245040 RMS 0.011718548 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 = 0.000007098 at pt 19 Maximum DWI gradient std dev = 0.002860213 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39131 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821951 0.146464 -0.736742 2 6 0 -1.954331 1.184675 -0.460495 3 6 0 -0.804568 0.965055 0.346486 4 6 0 -0.546956 -0.325448 0.864039 5 6 0 -1.460456 -1.379582 0.574619 6 6 0 -2.567500 -1.146669 -0.214621 7 1 0 0.759952 2.097650 1.398264 8 1 0 -3.698395 0.302629 -1.361913 9 1 0 -2.133231 2.178093 -0.870068 10 6 0 0.279052 1.939373 0.427475 11 6 0 0.749942 -0.607173 1.444403 12 1 0 -1.255014 -2.376055 0.962280 13 1 0 -3.256294 -1.957005 -0.453789 14 1 0 0.914056 -1.619511 1.807476 15 16 0 1.991007 -0.277659 -0.209811 16 8 0 1.572005 1.232200 -0.351940 17 8 0 1.758222 -1.360471 -1.133291 18 1 0 0.172997 2.861465 -0.148132 19 1 0 1.151319 0.108915 2.160782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380927 0.000000 3 C 2.431730 1.421762 0.000000 4 C 2.821489 2.452664 1.414080 0.000000 5 C 2.429435 2.809054 2.445313 1.424585 0.000000 6 C 1.417586 2.423137 2.807517 2.433209 1.379382 7 H 4.603847 3.414064 2.199256 2.804426 4.207106 8 H 1.087832 2.152282 3.425153 3.909080 3.404168 9 H 2.149332 1.089327 2.171822 3.433818 3.898307 10 C 3.766450 2.519138 1.459481 2.449957 3.750067 11 C 4.252503 3.761974 2.468567 1.448495 2.497799 12 H 3.421267 3.897708 3.427115 2.171632 1.088782 13 H 2.166402 3.400780 3.897414 3.426246 2.148505 14 H 4.852779 4.608122 3.430472 2.167770 2.686226 15 S 4.860257 4.215086 3.109508 2.756210 3.707042 16 O 4.542438 3.528326 2.491438 2.897390 4.108009 17 O 4.837984 4.551205 3.763735 3.220939 3.643791 18 H 4.085022 2.726668 2.190125 3.420414 4.601849 19 H 4.917716 4.203975 2.801809 2.180447 3.398956 6 7 8 9 10 6 C 0.000000 7 H 4.919241 0.000000 8 H 2.166949 5.542339 0.000000 9 H 3.416466 3.677269 2.491789 0.000000 10 C 4.247211 1.094873 4.658425 2.749493 0.000000 11 C 3.748177 2.705235 5.337682 4.628949 2.782226 12 H 2.149210 4.925871 4.306661 4.986885 4.611105 13 H 1.090084 6.000046 2.475093 4.305065 5.334515 14 H 4.053848 3.742791 5.917292 5.556707 3.869533 15 S 4.640601 3.121457 5.833812 4.845203 2.872657 16 O 4.776334 2.114627 5.446215 3.859008 1.667126 17 O 4.427362 4.400444 5.709013 5.266319 3.938643 18 H 4.855912 1.821886 4.796725 2.511349 1.092165 19 H 4.587879 2.165564 5.997218 4.925019 2.667541 11 12 13 14 15 11 C 0.000000 12 H 2.716842 0.000000 13 H 4.634124 2.487162 0.000000 14 H 1.087926 2.447770 4.755948 0.000000 15 S 2.094098 4.039024 5.514879 2.651384 0.000000 16 O 2.699246 4.768513 5.787389 3.637063 1.573353 17 O 2.868553 3.808204 5.095384 3.070477 1.442042 18 H 3.860114 5.541105 5.922086 4.944968 3.628094 19 H 1.089534 3.660863 5.525491 1.780049 2.544450 16 17 18 19 16 O 0.000000 17 O 2.714245 0.000000 18 H 2.157143 4.616083 0.000000 19 H 2.784334 3.657642 3.723536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266067 0.8378795 0.7036978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9117968761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 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) = -0.394911109543E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000677594 -0.002480699 0.002420485 2 6 0.003815260 0.001149707 0.004317861 3 6 0.001068595 -0.006079582 -0.007263663 4 6 -0.001781704 -0.002832962 -0.007146170 5 6 0.001440562 0.002024389 0.003072525 6 6 -0.002747164 0.002797266 -0.000543525 7 1 -0.001825509 0.000967734 0.000273497 8 1 0.000131983 0.000240225 0.000031272 9 1 0.000237017 -0.000018039 0.000180997 10 6 0.038243758 -0.019590673 -0.023556728 11 6 0.020610491 0.000688477 -0.023301553 12 1 -0.000066563 0.000058304 0.000040061 13 1 0.000105813 -0.000041998 -0.000000453 14 1 0.000805682 -0.000076142 -0.001425934 15 16 -0.015095726 -0.007742048 0.032856495 16 8 -0.039756263 0.029643554 0.019549021 17 8 -0.005447890 0.003127335 0.001616140 18 1 0.001722515 -0.001150132 -0.001535196 19 1 -0.000783263 -0.000684716 0.000414869 ------------------------------------------------------------------- Cartesian Forces: Max 0.039756263 RMS 0.011748058 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= -0.0024023038 Current lowest Hessian eigenvalue = 0.0002602639 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007312 at pt 19 Maximum DWI gradient std dev = 0.002621471 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.65704 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822293 0.145286 -0.735455 2 6 0 -1.952418 1.185284 -0.458304 3 6 0 -0.803791 0.962037 0.342625 4 6 0 -0.547636 -0.327031 0.860332 5 6 0 -1.459774 -1.378625 0.576185 6 6 0 -2.568909 -1.145274 -0.214820 7 1 0 0.749469 2.103482 1.399922 8 1 0 -3.697605 0.304137 -1.361665 9 1 0 -2.131842 2.178052 -0.868923 10 6 0 0.298096 1.929470 0.415495 11 6 0 0.760356 -0.606929 1.432397 12 1 0 -1.255548 -2.375779 0.962598 13 1 0 -3.255724 -1.957244 -0.453749 14 1 0 0.919242 -1.620124 1.798452 15 16 0 1.988077 -0.279140 -0.203371 16 8 0 1.557061 1.243449 -0.344655 17 8 0 1.756050 -1.359137 -1.132619 18 1 0 0.182940 2.854647 -0.157196 19 1 0 1.147054 0.104842 2.162907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383868 0.000000 3 C 2.429751 1.417981 0.000000 4 C 2.818454 2.449349 1.412562 0.000000 5 C 2.428819 2.808290 2.442041 1.420769 0.000000 6 C 1.414500 2.422983 2.804844 2.431259 1.382144 7 H 4.599113 3.405332 2.198497 2.807317 4.205278 8 H 1.087908 2.153639 3.422221 3.906143 3.405119 9 H 2.150970 1.089215 2.170313 3.431541 3.897430 10 C 3.774232 2.526292 1.468125 2.450497 3.749589 11 C 4.254501 3.761106 2.468970 1.454800 2.501518 12 H 3.419626 3.896891 3.424832 2.170016 1.088733 13 H 2.165146 3.402074 3.894662 3.423178 2.149651 14 H 4.851437 4.605398 3.428678 2.168845 2.685512 15 S 4.858283 4.211535 3.103733 2.750199 3.701926 16 O 4.531823 3.511800 2.474907 2.889316 4.101769 17 O 4.835520 4.547693 3.757257 3.216219 3.641692 18 H 4.087351 2.727121 2.192129 3.419382 4.599668 19 H 4.915064 4.200575 2.802500 2.180640 3.393216 6 7 8 9 10 6 C 0.000000 7 H 4.916650 0.000000 8 H 2.165640 5.535384 0.000000 9 H 3.415169 3.668129 2.491178 0.000000 10 C 4.251008 1.096865 4.665366 2.759732 0.000000 11 C 3.753285 2.710627 5.339498 4.627851 2.771478 12 H 2.150668 4.926980 4.306714 4.985954 4.609588 13 H 1.089998 5.997263 2.476573 4.305364 5.337768 14 H 4.055361 3.748718 5.916451 5.554290 3.859793 15 S 4.638583 3.127552 5.831710 4.842983 2.849033 16 O 4.769328 2.106041 5.433979 3.841398 1.622789 17 O 4.426440 4.406438 5.706251 5.262789 3.916277 18 H 4.855447 1.819291 4.797340 2.514468 1.094161 19 H 4.585277 2.175956 5.994418 4.923551 2.665229 11 12 13 14 15 11 C 0.000000 12 H 2.722759 0.000000 13 H 4.637865 2.486345 0.000000 14 H 1.088947 2.449364 4.755670 0.000000 15 S 2.071348 4.034413 5.511458 2.635894 0.000000 16 O 2.686364 4.766392 5.780937 3.633148 1.588714 17 O 2.852461 3.806996 5.092787 3.059336 1.443514 18 H 3.852625 5.539002 5.921710 4.938651 3.616804 19 H 1.090779 3.656053 5.521190 1.777704 2.540479 16 17 18 19 16 O 0.000000 17 O 2.726525 0.000000 18 H 2.125867 4.602402 0.000000 19 H 2.784313 3.657131 3.724758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327725 0.8404287 0.7048310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1949700484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 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) = -0.455210165738E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643346 -0.002016089 0.002562528 2 6 0.003541715 0.001191454 0.004132055 3 6 0.002080095 -0.005450887 -0.007709853 4 6 -0.000682414 -0.003381328 -0.007154036 5 6 0.001152403 0.001646578 0.002969877 6 6 -0.002697821 0.002562417 -0.000193833 7 1 -0.001684126 0.000872260 0.000020862 8 1 0.000126987 0.000251204 0.000052079 9 1 0.000219331 0.000001800 0.000196462 10 6 0.035059886 -0.018558804 -0.022361669 11 6 0.019650001 0.000311745 -0.023174058 12 1 -0.000107206 0.000035833 0.000064214 13 1 0.000081616 -0.000033228 0.000016098 14 1 0.000885329 -0.000120480 -0.001517471 15 16 -0.015128817 -0.007527429 0.033640632 16 8 -0.036933037 0.028134316 0.017797518 17 8 -0.005781340 0.003809731 0.001873513 18 1 0.001490157 -0.001028909 -0.001416963 19 1 -0.000629411 -0.000700182 0.000202044 ------------------------------------------------------------------- Cartesian Forces: Max 0.036933037 RMS 0.011220626 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 = 0.000007437 at pt 29 Maximum DWI gradient std dev = 0.002560645 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.92275 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822637 0.144309 -0.733992 2 6 0 -1.950531 1.185945 -0.456086 3 6 0 -0.802396 0.959121 0.338255 4 6 0 -0.547727 -0.329009 0.856329 5 6 0 -1.459212 -1.377824 0.577790 6 6 0 -2.570381 -1.143918 -0.214818 7 1 0 0.739247 2.109044 1.400075 8 1 0 -3.696820 0.305825 -1.361224 9 1 0 -2.130483 2.178147 -0.867566 10 6 0 0.316329 1.919690 0.403541 11 6 0 0.770931 -0.606905 1.419650 12 1 0 -1.256399 -2.375630 0.963128 13 1 0 -3.255307 -1.957416 -0.453563 14 1 0 0.925291 -1.621103 1.788200 15 16 0 1.984949 -0.280667 -0.196317 16 8 0 1.542540 1.254655 -0.337762 17 8 0 1.753572 -1.357394 -1.131785 18 1 0 0.191869 2.848241 -0.166059 19 1 0 1.143538 0.100359 2.163783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386652 0.000000 3 C 2.427963 1.414440 0.000000 4 C 2.815736 2.446503 1.411572 0.000000 5 C 2.428289 2.807705 2.439282 1.417182 0.000000 6 C 1.411631 2.422950 2.802577 2.429520 1.384788 7 H 4.593630 3.395932 2.196917 2.809993 4.203287 8 H 1.087982 2.154858 3.419462 3.903505 3.406074 9 H 2.152537 1.089111 2.168834 3.429688 3.896741 10 C 3.781411 2.532982 1.475975 2.451175 3.749202 11 C 4.256315 3.760193 2.469253 1.460621 2.505310 12 H 3.418100 3.896255 3.423032 2.168474 1.088685 13 H 2.164045 3.403405 3.892292 3.420310 2.150715 14 H 4.850267 4.602900 3.427069 2.169717 2.685169 15 S 4.856190 4.207902 3.097118 2.743146 3.696653 16 O 4.521574 3.495750 2.458265 2.881503 4.096181 17 O 4.832705 4.543735 3.749699 3.210320 3.639375 18 H 4.089137 2.727128 2.193552 3.418654 4.597718 19 H 4.912186 4.197079 2.802977 2.180405 3.387434 6 7 8 9 10 6 C 0.000000 7 H 4.913581 0.000000 8 H 2.164455 5.527664 0.000000 9 H 3.414046 3.658185 2.490523 0.000000 10 C 4.254546 1.098997 4.671652 2.769368 0.000000 11 C 3.758222 2.716204 5.341080 4.626669 2.760946 12 H 2.152027 4.928065 4.306793 4.985213 4.608296 13 H 1.089909 5.994041 2.478112 4.305753 5.340709 14 H 4.057033 3.754896 5.915728 5.552040 3.850368 15 S 4.636441 3.132244 5.829536 4.840777 2.825897 16 O 4.762813 2.096505 5.422052 3.824215 1.579682 17 O 4.425266 4.410823 5.703132 5.258873 3.893864 18 H 4.854868 1.816263 4.797313 2.516834 1.096422 19 H 4.582485 2.186667 5.991407 4.921939 2.663211 11 12 13 14 15 11 C 0.000000 12 H 2.728894 0.000000 13 H 4.641486 2.485468 0.000000 14 H 1.090070 2.451495 4.755630 0.000000 15 S 2.047345 4.029829 5.507990 2.618769 0.000000 16 O 2.673815 4.765012 5.774959 3.629145 1.604041 17 O 2.835249 3.805968 5.090077 3.046622 1.444984 18 H 3.845494 5.537271 5.921151 4.932755 3.606399 19 H 1.092151 3.651272 5.516772 1.775423 2.534408 16 17 18 19 16 O 0.000000 17 O 2.738213 0.000000 18 H 2.096022 4.588999 0.000000 19 H 2.783762 3.654854 3.726217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392203 0.8430785 0.7059591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4935153983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 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) = -0.510846335625E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000589547 -0.001432534 0.002664616 2 6 0.003165224 0.001157414 0.003772694 3 6 0.002991188 -0.004870194 -0.007917998 4 6 0.000479401 -0.003745042 -0.007118787 5 6 0.000820834 0.001186953 0.002751878 6 6 -0.002554075 0.002255929 0.000229790 7 1 -0.001474823 0.000744118 -0.000190583 8 1 0.000111213 0.000256286 0.000083451 9 1 0.000192508 0.000023694 0.000215502 10 6 0.029634891 -0.016132407 -0.019874837 11 6 0.018094130 -0.000177463 -0.022348044 12 1 -0.000147736 0.000013867 0.000095635 13 1 0.000045174 -0.000016128 0.000041785 14 1 0.000931439 -0.000172255 -0.001563327 15 16 -0.014622315 -0.007030559 0.033554497 16 8 -0.031752584 0.024954703 0.014751332 17 8 -0.006041352 0.004537399 0.002112936 18 1 0.001170722 -0.000849853 -0.001254819 19 1 -0.000454292 -0.000703928 -0.000005721 ------------------------------------------------------------------- Cartesian Forces: Max 0.033554497 RMS 0.010162712 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 = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002787292 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 3.18842 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822996 0.143585 -0.732255 2 6 0 -1.948636 1.186656 -0.453819 3 6 0 -0.800267 0.956118 0.333175 4 6 0 -0.547082 -0.331466 0.851750 5 6 0 -1.458784 -1.377218 0.579461 6 6 0 -2.571958 -1.142569 -0.214522 7 1 0 0.729225 2.114400 1.398804 8 1 0 -3.696090 0.307782 -1.360431 9 1 0 -2.129157 2.178426 -0.865840 10 6 0 0.333192 1.910426 0.391763 11 6 0 0.781927 -0.607228 1.405734 12 1 0 -1.257676 -2.375618 0.964007 13 1 0 -3.255157 -1.957446 -0.453107 14 1 0 0.932437 -1.622646 1.776242 15 16 0 1.981549 -0.282277 -0.188324 16 8 0 1.528848 1.265658 -0.331584 17 8 0 1.750607 -1.355033 -1.130721 18 1 0 0.199430 2.842412 -0.174858 19 1 0 1.140849 0.095196 2.163297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389255 0.000000 3 C 2.426270 1.411120 0.000000 4 C 2.813277 2.444086 1.410991 0.000000 5 C 2.427862 2.807324 2.436957 1.413839 0.000000 6 C 1.408992 2.423032 2.800598 2.427951 1.387308 7 H 4.587352 3.385833 2.194659 2.812559 4.201203 8 H 1.088053 2.155913 3.416787 3.901107 3.407043 9 H 2.154028 1.089017 2.167400 3.428212 3.896267 10 C 3.787700 2.538817 1.482857 2.452050 3.749002 11 C 4.257956 3.759246 2.469367 1.466018 2.509262 12 H 3.416711 3.895825 3.421642 2.167049 1.088633 13 H 2.163103 3.404757 3.890190 3.417620 2.151700 14 H 4.849269 4.600645 3.425600 2.170440 2.685230 15 S 4.853954 4.204117 3.089350 2.734620 3.691108 16 O 4.511999 3.480528 2.441822 2.874120 4.091545 17 O 4.829335 4.539028 3.740503 3.202694 3.636675 18 H 4.090161 2.726451 2.194446 3.418290 4.596079 19 H 4.909036 4.193507 2.803296 2.179750 3.381514 6 7 8 9 10 6 C 0.000000 7 H 4.910038 0.000000 8 H 2.163400 5.519118 0.000000 9 H 3.413107 3.647336 2.489821 0.000000 10 C 4.257729 1.101172 4.676940 2.777868 0.000000 11 C 3.763025 2.722147 5.342429 4.625401 2.751015 12 H 2.153294 4.929207 4.306914 4.984690 4.607440 13 H 1.089820 5.990392 2.479701 4.306235 5.343265 14 H 4.058867 3.761551 5.915111 5.549965 3.841677 15 S 4.634135 3.135498 5.827314 4.838594 2.803842 16 O 4.757086 2.086624 5.410732 3.807831 1.539010 17 O 4.423700 4.413465 5.699493 5.254337 3.871724 18 H 4.854095 1.813035 4.796353 2.518065 1.098885 19 H 4.579413 2.197969 5.988141 4.920210 2.661899 11 12 13 14 15 11 C 0.000000 12 H 2.735380 0.000000 13 H 4.645042 2.484554 0.000000 14 H 1.091331 2.454239 4.755842 0.000000 15 S 2.021313 4.025235 5.504487 2.599374 0.000000 16 O 2.661554 4.764679 5.769737 3.625043 1.619125 17 O 2.816231 3.805160 5.087212 3.031740 1.446461 18 H 3.838957 5.536064 5.920323 4.927559 3.597195 19 H 1.093676 3.646387 5.512148 1.773197 2.525744 16 17 18 19 16 O 0.000000 17 O 2.748784 0.000000 18 H 2.068349 4.575846 0.000000 19 H 2.782976 3.650414 3.728329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460940 0.8458699 0.7070789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8085858074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= 0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000002 -0.000009 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) = -0.559145361048E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535073 -0.000787129 0.002721095 2 6 0.002694294 0.001037851 0.003247677 3 6 0.003655548 -0.004381874 -0.007849883 4 6 0.001602112 -0.003919427 -0.007067908 5 6 0.000482816 0.000676645 0.002421219 6 6 -0.002333176 0.001909976 0.000708239 7 1 -0.001220372 0.000603170 -0.000330200 8 1 0.000082171 0.000253794 0.000126031 9 1 0.000156390 0.000046026 0.000237791 10 6 0.022272386 -0.012354108 -0.016209787 11 6 0.015969500 -0.000773500 -0.020747855 12 1 -0.000184418 -0.000005493 0.000133028 13 1 -0.000004236 0.000010021 0.000079276 14 1 0.000928346 -0.000231714 -0.001550364 15 16 -0.013412100 -0.006311131 0.032484405 16 8 -0.024424479 0.020293922 0.010537893 17 8 -0.006236250 0.005257370 0.002297496 18 1 0.000785243 -0.000623596 -0.001056315 19 1 -0.000278699 -0.000700803 -0.000181839 ------------------------------------------------------------------- Cartesian Forces: Max 0.032484405 RMS 0.008662670 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 = 0.000007038 at pt 29 Maximum DWI gradient std dev = 0.003418951 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 = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 3.45395 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823408 0.143207 -0.730084 2 6 0 -1.946712 1.187401 -0.451506 3 6 0 -0.797242 0.952772 0.327078 4 6 0 -0.545438 -0.334574 0.846137 5 6 0 -1.458517 -1.376887 0.581212 6 6 0 -2.573708 -1.141185 -0.213758 7 1 0 0.719326 2.119692 1.396198 8 1 0 -3.695545 0.310131 -1.358991 9 1 0 -2.127909 2.178975 -0.863489 10 6 0 0.347649 1.902407 0.380476 11 6 0 0.793594 -0.608145 1.390159 12 1 0 -1.259566 -2.375770 0.965465 13 1 0 -3.255508 -1.957187 -0.452109 14 1 0 0.940925 -1.625134 1.761915 15 16 0 1.977839 -0.284022 -0.178931 16 8 0 1.516782 1.276142 -0.326712 17 8 0 1.746840 -1.351703 -1.129325 18 1 0 0.204950 2.837484 -0.183705 19 1 0 1.139096 0.088868 2.161310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391597 0.000000 3 C 2.424529 1.408022 0.000000 4 C 2.811032 2.442101 1.410704 0.000000 5 C 2.427574 2.807208 2.434991 1.410785 0.000000 6 C 1.406629 2.423213 2.798748 2.426495 1.389670 7 H 4.580233 3.375046 2.191962 2.815247 4.199198 8 H 1.088122 2.156745 3.414085 3.898899 3.408037 9 H 2.155427 1.088936 2.166033 3.427093 3.896075 10 C 3.792590 2.543133 1.488433 2.453269 3.749173 11 C 4.259421 3.758323 2.469284 1.470988 2.513436 12 H 3.415514 3.895659 3.420595 2.165802 1.088576 13 H 2.162322 3.406080 3.888196 3.415084 2.152598 14 H 4.848432 4.598699 3.424263 2.171052 2.685704 15 S 4.851626 4.200177 3.080062 2.724013 3.685202 16 O 4.503721 3.466878 2.426256 2.867531 4.088434 17 O 4.825072 4.533080 3.728816 3.192419 3.633302 18 H 4.090063 2.724728 2.194864 3.418422 4.594904 19 H 4.905564 4.189964 2.803595 2.178678 3.375313 6 7 8 9 10 6 C 0.000000 7 H 4.906052 0.000000 8 H 2.162497 5.509688 0.000000 9 H 3.412382 3.635443 2.489093 0.000000 10 C 4.260386 1.103198 4.680653 2.784301 0.000000 11 C 3.767678 2.728855 5.343540 4.624084 2.742481 12 H 2.154468 4.930590 4.307104 4.984455 4.607402 13 H 1.089735 5.986358 2.481289 4.306803 5.345316 14 H 4.060805 3.769161 5.914572 5.548129 3.834566 15 S 4.631687 3.137312 5.825191 4.836543 2.784049 16 O 4.752719 2.077481 5.400661 3.793022 1.503061 17 O 4.421506 4.414140 5.695085 5.248813 3.850515 18 H 4.853004 1.809945 4.794025 2.517534 1.101377 19 H 4.575903 2.210396 5.984583 4.918464 2.662083 11 12 13 14 15 11 C 0.000000 12 H 2.742321 0.000000 13 H 4.648558 2.483649 0.000000 14 H 1.092783 2.457631 4.756281 0.000000 15 S 1.992370 4.020677 5.501094 2.576947 0.000000 16 O 2.649752 4.765951 5.765839 3.620963 1.633562 17 O 2.794522 3.804647 5.084164 3.013890 1.447947 18 H 3.833525 5.535649 5.919095 4.923622 3.589841 19 H 1.095387 3.641162 5.507163 1.771042 2.513815 16 17 18 19 16 O 0.000000 17 O 2.757297 0.000000 18 H 2.044295 4.562993 0.000000 19 H 2.782539 3.643196 3.731838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535401 0.8488325 0.7081647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1370385704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 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) = -0.598256797221E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000512949 -0.000156754 0.002716808 2 6 0.002129209 0.000826466 0.002564639 3 6 0.003939705 -0.003968655 -0.007452678 4 6 0.002560039 -0.003908890 -0.006994265 5 6 0.000182235 0.000150079 0.001972075 6 6 -0.002061075 0.001555384 0.001214911 7 1 -0.000943746 0.000470286 -0.000384092 8 1 0.000036191 0.000240688 0.000179648 9 1 0.000110525 0.000065969 0.000260183 10 6 0.013868225 -0.007661876 -0.011819198 11 6 0.013249160 -0.001467033 -0.018210046 12 1 -0.000212114 -0.000020465 0.000172187 13 1 -0.000067368 0.000044827 0.000132550 14 1 0.000855602 -0.000298975 -0.001460141 15 16 -0.011274179 -0.005387756 0.030212007 16 8 -0.015745790 0.014700250 0.005657760 17 8 -0.006362525 0.005889141 0.002367194 18 1 0.000378276 -0.000377466 -0.000834743 19 1 -0.000129422 -0.000695220 -0.000294798 ------------------------------------------------------------------- Cartesian Forces: Max 0.030212007 RMS 0.006934409 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 = 0.000005856 at pt 33 Maximum DWI gradient std dev = 0.004432994 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 = 0.26517 NET REACTION COORDINATE UP TO THIS POINT = 3.71912 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823970 0.143312 -0.727275 2 6 0 -1.944822 1.188115 -0.449251 3 6 0 -0.793195 0.948808 0.319666 4 6 0 -0.542432 -0.338558 0.838873 5 6 0 -1.458439 -1.376994 0.582978 6 6 0 -2.575722 -1.139726 -0.212228 7 1 0 0.709657 2.125115 1.392356 8 1 0 -3.695529 0.312972 -1.356367 9 1 0 -2.126898 2.179904 -0.860165 10 6 0 0.358073 1.896810 0.370225 11 6 0 0.805793 -0.610117 1.372879 12 1 0 -1.262301 -2.376130 0.967830 13 1 0 -3.256840 -1.956372 -0.450006 14 1 0 0.950622 -1.629225 1.744758 15 16 0 1.974016 -0.285909 -0.167739 16 8 0 1.507728 1.285511 -0.324063 17 8 0 1.741817 -1.346900 -1.127510 18 1 0 0.207399 2.833994 -0.192600 19 1 0 1.138290 0.080639 2.157924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393489 0.000000 3 C 2.422593 1.405256 0.000000 4 C 2.808991 2.440633 1.410592 0.000000 5 C 2.427502 2.807463 2.433360 1.408155 0.000000 6 C 1.404666 2.423439 2.796836 2.425067 1.391750 7 H 4.572406 3.363888 2.189275 2.818467 4.197678 8 H 1.088190 2.157247 3.411293 3.896869 3.409049 9 H 2.156681 1.088874 2.164800 3.426355 3.896282 10 C 3.795346 2.545017 1.492206 2.455078 3.750036 11 C 4.260691 3.757616 2.469063 1.475337 2.517696 12 H 3.414642 3.895869 3.419853 2.164842 1.088511 13 H 2.161696 3.407226 3.886131 3.412702 2.153364 14 H 4.847719 4.597246 3.423162 2.171557 2.686434 15 S 4.849534 4.196342 3.069128 2.710821 3.679102 16 O 4.497866 3.456191 2.412882 2.862372 4.087762 17 O 4.819474 4.525222 3.713607 3.178240 3.628817 18 H 4.088378 2.721551 2.194887 3.419250 4.594448 19 H 4.901816 4.186817 2.804200 2.177257 3.368701 6 7 8 9 10 6 C 0.000000 7 H 4.901794 0.000000 8 H 2.161794 5.499546 0.000000 9 H 3.411921 3.622554 2.488425 0.000000 10 C 4.262271 1.104756 4.682025 2.787307 0.000000 11 C 3.771962 2.736990 5.344416 4.622919 2.736869 12 H 2.155529 4.932550 4.307408 4.984630 4.608770 13 H 1.089665 5.982134 2.482712 4.307409 5.346717 14 H 4.062573 3.778533 5.914036 5.546729 3.830584 15 S 4.629373 3.137759 5.823679 4.834995 2.768562 16 O 4.750667 2.070735 5.393085 3.781249 1.475611 17 O 4.418348 4.412478 5.689664 5.241829 3.831398 18 H 4.851453 1.807446 4.789859 2.514441 1.103535 19 H 4.571738 2.224792 5.980805 4.917033 2.665160 11 12 13 14 15 11 C 0.000000 12 H 2.749524 0.000000 13 H 4.651913 2.482869 0.000000 14 H 1.094463 2.461405 4.756758 0.000000 15 S 1.960449 4.016503 5.498361 2.551368 0.000000 16 O 2.639268 4.769661 5.764267 3.617467 1.646579 17 O 2.769646 3.804536 5.081046 2.992594 1.449406 18 H 3.830236 5.536426 5.917331 4.921997 3.585435 19 H 1.097266 3.635227 5.501624 1.769056 2.498300 16 17 18 19 16 O 0.000000 17 O 2.762230 0.000000 18 H 2.026311 4.550645 0.000000 19 H 2.783605 3.632656 3.737978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615429 0.8519016 0.7091348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4627614065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000019 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 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) = -0.628035719073E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-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 -0.000575562 0.000338113 0.002632264 2 6 0.001500841 0.000538093 0.001773579 3 6 0.003769539 -0.003551397 -0.006704215 4 6 0.003153493 -0.003716548 -0.006830157 5 6 -0.000024836 -0.000335171 0.001405483 6 6 -0.001794738 0.001226901 0.001691442 7 1 -0.000674522 0.000365889 -0.000367014 8 1 -0.000028796 0.000213639 0.000240297 9 1 0.000057123 0.000077667 0.000272780 10 6 0.006366196 -0.003216571 -0.007752842 11 6 0.009965834 -0.002212609 -0.014589374 12 1 -0.000222840 -0.000029782 0.000201272 13 1 -0.000141707 0.000083711 0.000203976 14 1 0.000693841 -0.000369572 -0.001274431 15 16 -0.008050549 -0.004227791 0.026510968 16 8 -0.007595521 0.009359132 0.001279517 17 8 -0.006389107 0.006311972 0.002234685 18 1 0.000036364 -0.000167099 -0.000622955 19 1 -0.000045055 -0.000688576 -0.000305274 ------------------------------------------------------------------- Cartesian Forces: Max 0.026510968 RMS 0.005323490 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 = 0.000003897 at pt 33 Maximum DWI gradient std dev = 0.004972408 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 = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 3.98365 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824902 0.143969 -0.723689 2 6 0 -1.943159 1.188647 -0.447341 3 6 0 -0.788275 0.944156 0.310977 4 6 0 -0.537957 -0.343497 0.829540 5 6 0 -1.458546 -1.377746 0.584483 6 6 0 -2.578113 -1.138199 -0.209596 7 1 0 0.700689 2.130835 1.387357 8 1 0 -3.696703 0.316217 -1.351856 9 1 0 -2.126432 2.181220 -0.855717 10 6 0 0.363435 1.894496 0.361316 11 6 0 0.817329 -0.613759 1.355437 12 1 0 -1.265939 -2.376749 0.971249 13 1 0 -3.259882 -1.954678 -0.445892 14 1 0 0.960177 -1.635711 1.725629 15 16 0 1.970825 -0.287756 -0.155042 16 8 0 1.502916 1.293170 -0.324252 17 8 0 1.735142 -1.340189 -1.125364 18 1 0 0.206200 2.832258 -0.201533 19 1 0 1.137788 0.069792 2.154266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394702 0.000000 3 C 2.420472 1.403060 0.000000 4 C 2.807180 2.439771 1.410538 0.000000 5 C 2.427727 2.808181 2.432139 1.406132 0.000000 6 C 1.403265 2.423614 2.794767 2.423550 1.393333 7 H 4.564422 3.353172 2.187194 2.822715 4.197266 8 H 1.088255 2.157360 3.408559 3.895046 3.410024 9 H 2.157703 1.088835 2.163831 3.426009 3.896984 10 C 3.795665 2.544115 1.494027 2.457713 3.751931 11 C 4.261779 3.757521 2.469000 1.478651 2.521438 12 H 3.414265 3.896547 3.419435 2.164291 1.088436 13 H 2.161179 3.407969 3.883932 3.410499 2.153911 14 H 4.846983 4.596537 3.422578 2.171911 2.686815 15 S 4.848582 4.193385 3.057355 2.695645 3.673630 16 O 4.495578 3.449856 2.403099 2.859210 4.090214 17 O 4.812284 4.514933 3.694448 3.159435 3.622793 18 H 4.084988 2.716913 2.194670 3.420862 4.594924 19 H 4.898066 4.184785 2.805700 2.175737 3.361627 6 7 8 9 10 6 C 0.000000 7 H 4.897692 0.000000 8 H 2.161325 5.489370 0.000000 9 H 3.411749 3.609229 2.488000 0.000000 10 C 4.263319 1.105603 4.680880 2.786183 0.000000 11 C 3.775366 2.747257 5.345163 4.622427 2.735990 12 H 2.156433 4.935493 4.307842 4.985312 4.611986 13 H 1.089624 5.978155 2.483656 4.307936 5.347536 14 H 4.063509 3.790598 5.913329 5.546121 3.831425 15 S 4.628074 3.137168 5.823918 4.834698 2.759086 16 O 4.751790 2.067573 5.389475 3.774024 1.459457 17 O 4.414024 4.408159 5.683302 5.233047 3.815099 18 H 4.849432 1.805848 4.783968 2.508581 1.104952 19 H 4.566729 2.242120 5.977117 4.916631 2.672796 11 12 13 14 15 11 C 0.000000 12 H 2.756037 0.000000 13 H 4.654728 2.482386 0.000000 14 H 1.096282 2.464511 4.756693 0.000000 15 S 1.928310 4.013610 5.497592 2.524939 0.000000 16 O 2.632065 4.776316 5.766069 3.615926 1.657377 17 O 2.743074 3.804830 5.078341 2.969186 1.450753 18 H 3.830491 5.538625 5.915081 4.923939 3.584767 19 H 1.099120 3.628085 5.495344 1.767489 2.480867 16 17 18 19 16 O 0.000000 17 O 2.762298 0.000000 18 H 2.016264 4.538770 0.000000 19 H 2.788015 3.619510 3.748181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696745 0.8547952 0.7098430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7524499079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000097 -0.000081 -0.000222 Rot= 1.000000 -0.000036 -0.000058 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) = -0.650256215513E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761995 0.000574574 0.002476809 2 6 0.000922250 0.000229599 0.001017802 3 6 0.003248597 -0.003049905 -0.005736701 4 6 0.003168626 -0.003354015 -0.006428446 5 6 -0.000108062 -0.000692942 0.000767713 6 6 -0.001633390 0.000950691 0.002035480 7 1 -0.000453662 0.000296886 -0.000327137 8 1 -0.000104133 0.000175482 0.000296661 9 1 0.000007258 0.000072517 0.000259114 10 6 0.001903563 -0.000479046 -0.005182296 11 6 0.006483681 -0.002863614 -0.010184185 12 1 -0.000208425 -0.000034114 0.000198961 13 1 -0.000215168 0.000114986 0.000284311 14 1 0.000457060 -0.000424345 -0.001007221 15 16 -0.004071250 -0.002824912 0.021608572 16 8 -0.002185662 0.005605708 -0.001251680 17 8 -0.006245841 0.006429706 0.001845316 18 1 -0.000145246 -0.000051736 -0.000475313 19 1 -0.000058203 -0.000675520 -0.000197759 ------------------------------------------------------------------- Cartesian Forces: Max 0.021608572 RMS 0.004047558 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 = 0.000002037 at pt 33 Maximum DWI gradient std dev = 0.004027855 at pt 35 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 = 0.26432 NET REACTION COORDINATE UP TO THIS POINT = 4.24797 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826577 0.145024 -0.719272 2 6 0 -1.941889 1.188815 -0.446067 3 6 0 -0.782868 0.939019 0.301315 4 6 0 -0.532549 -0.349202 0.818348 5 6 0 -1.458777 -1.379246 0.585292 6 6 0 -2.581135 -1.136656 -0.205688 7 1 0 0.692742 2.136962 1.381036 8 1 0 -3.699838 0.319649 -1.344849 9 1 0 -2.126724 2.182652 -0.850577 10 6 0 0.365188 1.894629 0.352920 11 6 0 0.826416 -0.619483 1.340608 12 1 0 -1.270136 -2.377695 0.975203 13 1 0 -3.265344 -1.951983 -0.438848 14 1 0 0.967314 -1.645036 1.706679 15 16 0 1.969372 -0.289173 -0.141865 16 8 0 1.501973 1.299275 -0.326621 17 8 0 1.726715 -1.331382 -1.123230 18 1 0 0.202507 2.831560 -0.211164 19 1 0 1.135890 0.055968 2.152641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395282 0.000000 3 C 2.418423 1.401538 0.000000 4 C 2.805547 2.439360 1.410495 0.000000 5 C 2.428201 2.809276 2.431430 1.404707 0.000000 6 C 1.402396 2.423681 2.792713 2.421866 1.394340 7 H 4.556831 3.343436 2.185930 2.828245 4.198329 8 H 1.088313 2.157230 3.406199 3.893391 3.410870 9 H 2.158463 1.088809 2.163199 3.425929 3.898075 10 C 3.794479 2.541487 1.494618 2.461165 3.754877 11 C 4.262855 3.758412 2.469586 1.480741 2.523857 12 H 3.414362 3.897596 3.419378 2.164121 1.088355 13 H 2.160693 3.408254 3.881807 3.408462 2.154199 14 H 4.845942 4.596573 3.422795 2.172074 2.685902 15 S 4.850057 4.192249 3.046258 2.680527 3.670044 16 O 4.496978 3.447703 2.396786 2.857921 4.095376 17 O 4.803688 4.502066 3.671792 3.136667 3.615066 18 H 4.080563 2.711499 2.194382 3.423077 4.596205 19 H 4.894584 4.184417 2.808704 2.174440 3.353911 6 7 8 9 10 6 C 0.000000 7 H 4.894133 0.000000 8 H 2.161020 5.479766 0.000000 9 H 3.411771 3.596049 2.487926 0.000000 10 C 4.263982 1.105911 4.678398 2.782263 0.000000 11 C 3.777553 2.759981 5.346085 4.623234 2.740258 12 H 2.157174 4.939607 4.308336 4.986380 4.616738 13 H 1.089616 5.974771 2.483935 4.308270 5.348278 14 H 4.062891 3.805909 5.912200 5.546515 3.837244 15 S 4.629192 3.136104 5.827330 4.836341 2.754489 16 O 4.756065 2.067043 5.390296 3.771250 1.452068 17 O 4.408784 4.401121 5.676486 5.222238 3.799990 18 H 4.847209 1.804965 4.777367 2.501049 1.105666 19 H 4.560739 2.263248 5.973794 4.918003 2.685823 11 12 13 14 15 11 C 0.000000 12 H 2.760500 0.000000 13 H 4.656664 2.482262 0.000000 14 H 1.098007 2.465365 4.755301 0.000000 15 S 1.900836 4.013001 5.500490 2.501919 0.000000 16 O 2.630145 4.785336 5.771532 3.617891 1.666063 17 O 2.718058 3.805169 5.076827 2.946770 1.451951 18 H 3.834965 5.541885 5.912708 4.929804 3.586864 19 H 1.100639 3.619121 5.488036 1.766555 2.465476 16 17 18 19 16 O 0.000000 17 O 2.757799 0.000000 18 H 2.012421 4.526054 0.000000 19 H 2.797600 3.606265 3.763335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774566 0.8571194 0.7101717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9804652739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000214 -0.000117 -0.000151 Rot= 1.000000 -0.000039 -0.000072 0.000015 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) = -0.667096672120E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001037213 0.000571201 0.002309383 2 6 0.000508945 -0.000044163 0.000432641 3 6 0.002623008 -0.002505405 -0.004800310 4 6 0.002642757 -0.002867455 -0.005659714 5 6 -0.000131638 -0.000872856 0.000150714 6 6 -0.001640888 0.000714776 0.002174435 7 1 -0.000305613 0.000245993 -0.000302408 8 1 -0.000169712 0.000139198 0.000337056 9 1 -0.000022907 0.000048280 0.000210083 10 6 0.000375394 0.000368065 -0.004063379 11 6 0.003471555 -0.003193864 -0.005952361 12 1 -0.000170046 -0.000037631 0.000151317 13 1 -0.000269694 0.000128468 0.000348711 14 1 0.000215167 -0.000433826 -0.000724377 15 16 -0.000311694 -0.001358277 0.016469151 16 8 0.000388608 0.003475554 -0.001913145 17 8 -0.005853249 0.006297763 0.001279781 18 1 -0.000168393 -0.000030323 -0.000412654 19 1 -0.000144387 -0.000645500 -0.000034926 ------------------------------------------------------------------- Cartesian Forces: Max 0.016469151 RMS 0.003079554 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 = 0.000001043 at pt 33 Maximum DWI gradient std dev = 0.003710702 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 = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 4.51247 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829401 0.146219 -0.713962 2 6 0 -1.941023 1.188445 -0.445590 3 6 0 -0.777338 0.933643 0.290945 4 6 0 -0.527174 -0.355307 0.806220 5 6 0 -1.459159 -1.381408 0.585011 6 6 0 -2.585196 -1.135198 -0.200589 7 1 0 0.685682 2.143360 1.373180 8 1 0 -3.705439 0.323205 -1.335058 9 1 0 -2.127576 2.183678 -0.845799 10 6 0 0.365724 1.895426 0.343909 11 6 0 0.832005 -0.627041 1.330356 12 1 0 -1.274257 -2.379098 0.978418 13 1 0 -3.273554 -1.948510 -0.428577 14 1 0 0.970584 -1.656734 1.689807 15 16 0 1.970375 -0.289784 -0.129213 16 8 0 1.503845 1.304188 -0.329842 17 8 0 1.716856 -1.320465 -1.121551 18 1 0 0.198414 2.830522 -0.222606 19 1 0 1.130950 0.039572 2.154827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395519 0.000000 3 C 2.416782 1.400561 0.000000 4 C 2.804056 2.439092 1.410490 0.000000 5 C 2.428690 2.810423 2.431216 1.403714 0.000000 6 C 1.401862 2.423696 2.791068 2.420196 1.394900 7 H 4.549784 3.334571 2.185194 2.834749 4.200660 8 H 1.088360 2.157072 3.404453 3.891891 3.411472 9 H 2.158977 1.088788 2.162850 3.425916 3.899210 10 C 3.793104 2.538545 1.494799 2.465116 3.758453 11 C 4.264160 3.760274 2.471051 1.481866 2.524686 12 H 3.414651 3.898684 3.419619 2.164143 1.088275 13 H 2.160232 3.408286 3.880156 3.406702 2.154297 14 H 4.844443 4.597001 3.423755 2.172031 2.683287 15 S 4.854882 4.193363 3.036978 2.667785 3.669260 16 O 4.501717 3.448755 2.393005 2.858251 4.102289 17 O 4.794345 4.486829 3.646526 3.111832 3.605987 18 H 4.076098 2.706165 2.194078 3.425561 4.597841 19 H 4.891391 4.185582 2.813357 2.173487 3.345471 6 7 8 9 10 6 C 0.000000 7 H 4.891251 0.000000 8 H 2.160764 5.470782 0.000000 9 H 3.411840 3.583282 2.488049 0.000000 10 C 4.264867 1.106003 4.676022 2.777596 0.000000 11 C 3.778793 2.774594 5.347504 4.625464 2.748333 12 H 2.157755 4.944676 4.308742 4.987469 4.622088 13 H 1.089629 5.972041 2.483731 4.308401 5.349479 14 H 4.060686 3.823891 5.910597 5.547672 3.846445 15 S 4.633902 3.134934 5.834783 4.839908 2.752070 16 O 4.763147 2.067337 5.395315 3.771860 1.448731 17 O 4.403425 4.391479 5.669967 5.209099 3.783528 18 H 4.845194 1.804481 4.771190 2.493392 1.106045 19 H 4.553879 2.288047 5.970796 4.921274 2.703551 11 12 13 14 15 11 C 0.000000 12 H 2.762228 0.000000 13 H 4.657868 2.482384 0.000000 14 H 1.099399 2.463168 4.752409 0.000000 15 S 1.881481 4.014937 5.508156 2.485351 0.000000 16 O 2.633870 4.795413 5.780426 3.623591 1.672917 17 O 2.697341 3.804909 5.077287 2.928094 1.453034 18 H 3.842899 5.545390 5.910679 4.938526 3.589551 19 H 1.101587 3.608175 5.479608 1.766187 2.455596 16 17 18 19 16 O 0.000000 17 O 2.749723 0.000000 18 H 2.011304 4.510483 0.000000 19 H 2.812807 3.595503 3.783016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848617 0.8585486 0.7100764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1417524335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000343 -0.000173 -0.000073 Rot= 1.000000 -0.000029 -0.000078 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680234601478E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001318793 0.000469160 0.002179575 2 6 0.000264343 -0.000274331 0.000024694 3 6 0.002054555 -0.002046530 -0.004028131 4 6 0.001894377 -0.002350170 -0.004605161 5 6 -0.000189211 -0.000899264 -0.000341676 6 6 -0.001763274 0.000506508 0.002130102 7 1 -0.000218943 0.000198317 -0.000287656 8 1 -0.000211693 0.000115814 0.000358338 9 1 -0.000027190 0.000014507 0.000135670 10 6 0.000180627 0.000247926 -0.003584959 11 6 0.001440008 -0.003069692 -0.002897329 12 1 -0.000122023 -0.000045229 0.000072432 13 1 -0.000294067 0.000125664 0.000374984 14 1 0.000045845 -0.000387356 -0.000495887 15 16 0.002258072 -0.000191759 0.012199318 16 8 0.001541799 0.002181472 -0.001631083 17 8 -0.005191214 0.006047824 0.000707657 18 1 -0.000115917 -0.000057765 -0.000396278 19 1 -0.000227301 -0.000585098 0.000085390 ------------------------------------------------------------------- Cartesian Forces: Max 0.012199318 RMS 0.002416708 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 = 0.000000393 at pt 33 Maximum DWI gradient std dev = 0.003715160 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 4.77700 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.833579 0.147382 -0.707801 2 6 0 -1.940490 1.187413 -0.445979 3 6 0 -0.772057 0.928201 0.280267 4 6 0 -0.522690 -0.361359 0.794516 5 6 0 -1.459842 -1.383979 0.583559 6 6 0 -2.590521 -1.133946 -0.194662 7 1 0 0.679248 2.149588 1.364049 8 1 0 -3.713442 0.326967 -1.322779 9 1 0 -2.128415 2.183791 -0.842634 10 6 0 0.366375 1.895623 0.334013 11 6 0 0.834405 -0.635331 1.324525 12 1 0 -1.277741 -2.381080 0.979582 13 1 0 -3.284070 -1.944717 -0.415910 14 1 0 0.970499 -1.669191 1.675844 15 16 0 1.973595 -0.289553 -0.117670 16 8 0 1.507947 1.307894 -0.332779 17 8 0 1.706481 -1.307776 -1.120664 18 1 0 0.195422 2.828141 -0.236205 19 1 0 1.123045 0.022304 2.160319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395645 0.000000 3 C 2.415747 1.399950 0.000000 4 C 2.802853 2.438786 1.410532 0.000000 5 C 2.428957 2.811232 2.431298 1.403035 0.000000 6 C 1.401496 2.423718 2.790129 2.418944 1.395199 7 H 4.543275 3.326411 2.184640 2.841457 4.203684 8 H 1.088397 2.156967 3.403379 3.890711 3.411770 9 H 2.159259 1.088770 2.162665 3.425843 3.899999 10 C 3.792286 2.536055 1.494931 2.469103 3.762065 11 C 4.265806 3.762595 2.473020 1.482457 2.524495 12 H 3.414823 3.899436 3.419956 2.164168 1.088212 13 H 2.159866 3.408277 3.879244 3.405492 2.154339 14 H 4.842800 4.597410 3.424994 2.171815 2.679737 15 S 4.862930 4.196341 3.029832 2.658698 3.671237 16 O 4.509576 3.452397 2.391319 2.860190 4.110186 17 O 4.785404 4.470075 3.620132 3.087527 3.596636 18 H 4.072312 2.701502 2.193748 3.427970 4.599333 19 H 4.888419 4.187543 2.818981 2.172800 3.336931 6 7 8 9 10 6 C 0.000000 7 H 4.889025 0.000000 8 H 2.160525 5.462300 0.000000 9 H 3.411860 3.571217 2.488101 0.000000 10 C 4.266265 1.106056 4.674457 2.773358 0.000000 11 C 3.779770 2.789518 5.349500 4.628426 2.757879 12 H 2.158143 4.950209 4.308947 4.988202 4.627101 13 H 1.089638 5.969881 2.483409 4.308388 5.351294 14 H 4.057850 3.842540 5.908951 5.549006 3.856602 15 S 4.642206 3.133725 5.845920 4.844531 2.749940 16 O 4.772745 2.067465 5.404185 3.774953 1.446798 17 O 4.399082 4.379769 5.664698 5.193724 3.764803 18 H 4.843691 1.804255 4.766103 2.486596 1.106329 19 H 4.546804 2.314376 5.967948 4.925622 2.723466 11 12 13 14 15 11 C 0.000000 12 H 2.761844 0.000000 13 H 4.658910 2.482573 0.000000 14 H 1.100369 2.458892 4.748969 0.000000 15 S 1.870092 4.018660 5.520105 2.475135 0.000000 16 O 2.641296 4.805297 5.792220 3.631316 1.677778 17 O 2.681725 3.803761 5.080155 2.914232 1.454004 18 H 3.852249 5.548363 5.909258 4.947997 3.591095 19 H 1.101975 3.596411 5.470722 1.766109 2.451515 16 17 18 19 16 O 0.000000 17 O 2.738962 0.000000 18 H 2.010770 4.491256 0.000000 19 H 2.831330 3.588087 3.804805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922104 0.8589555 0.7095837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2459014142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690989478317E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-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 -0.001538806 0.000376417 0.002083479 2 6 0.000128878 -0.000456042 -0.000254690 3 6 0.001592981 -0.001727225 -0.003421690 4 6 0.001232928 -0.001903101 -0.003559017 5 6 -0.000290854 -0.000839972 -0.000633661 6 6 -0.001878094 0.000348184 0.001989894 7 1 -0.000172585 0.000156397 -0.000272129 8 1 -0.000230697 0.000104284 0.000364040 9 1 -0.000014752 -0.000015981 0.000058022 10 6 0.000275547 -0.000082521 -0.003263403 11 6 0.000388170 -0.002607083 -0.001272613 12 1 -0.000082572 -0.000055675 -0.000003095 13 1 -0.000291095 0.000114116 0.000364813 14 1 -0.000030802 -0.000309515 -0.000342019 15 16 0.003414580 0.000421894 0.009254166 16 8 0.002161805 0.001320885 -0.001069794 17 8 -0.004349846 0.005739240 0.000237218 18 1 -0.000057244 -0.000092730 -0.000386020 19 1 -0.000257541 -0.000491573 0.000126495 ------------------------------------------------------------------- Cartesian Forces: Max 0.009254166 RMS 0.002002195 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003856272 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26492 NET REACTION COORDINATE UP TO THIS POINT = 5.04192 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.839049 0.148487 -0.700906 2 6 0 -1.940205 1.185717 -0.447203 3 6 0 -0.767242 0.922737 0.269581 4 6 0 -0.519370 -0.367123 0.783977 5 6 0 -1.460962 -1.386718 0.581243 6 6 0 -2.597001 -1.132908 -0.188243 7 1 0 0.673024 2.155442 1.354115 8 1 0 -3.723413 0.331021 -1.308562 9 1 0 -2.128760 2.182808 -0.841748 10 6 0 0.367424 1.894850 0.323468 11 6 0 0.834784 -0.643222 1.321427 12 1 0 -1.280531 -2.383633 0.978400 13 1 0 -3.296059 -1.940948 -0.401992 14 1 0 0.968687 -1.680789 1.664574 15 16 0 1.978169 -0.288825 -0.107190 16 8 0 1.513928 1.310490 -0.334735 17 8 0 1.696562 -1.293823 -1.120705 18 1 0 0.193871 2.824203 -0.251606 19 1 0 1.113514 0.006104 2.167100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395755 0.000000 3 C 2.415304 1.399564 0.000000 4 C 2.802079 2.438419 1.410597 0.000000 5 C 2.428968 2.811547 2.431453 1.402594 0.000000 6 C 1.401208 2.423729 2.789856 2.418303 1.395390 7 H 4.537140 3.318747 2.184066 2.847841 4.206914 8 H 1.088423 2.156913 3.402883 3.889990 3.411844 9 H 2.159354 1.088765 2.162536 3.425678 3.900304 10 C 3.792176 2.534158 1.495118 2.472852 3.765387 11 C 4.267750 3.764788 2.474893 1.482840 2.524106 12 H 3.414774 3.899714 3.420229 2.164134 1.088176 13 H 2.159617 3.408286 3.878996 3.404915 2.154414 14 H 4.841550 4.597620 3.426048 2.171516 2.676430 15 S 4.873328 4.200421 3.024421 2.652924 3.675177 16 O 4.520259 3.458215 2.391503 2.863600 4.118728 17 O 4.777893 4.452841 3.593934 3.065443 3.588204 18 H 4.069390 2.697625 2.193388 3.430118 4.600432 19 H 4.885539 4.189423 2.824542 2.172242 3.329088 6 7 8 9 10 6 C 0.000000 7 H 4.887247 0.000000 8 H 2.160326 5.454083 0.000000 9 H 3.411787 3.559854 2.487961 0.000000 10 C 4.268137 1.106134 4.673760 2.769762 0.000000 11 C 3.781011 2.803525 5.351930 4.631238 2.766976 12 H 2.158347 4.955879 4.308969 4.988468 4.631427 13 H 1.089632 5.968077 2.483213 4.308287 5.353573 14 H 4.055520 3.860113 5.907853 5.550064 3.865913 15 S 4.653088 3.132611 5.859654 4.849268 2.747435 16 O 4.784495 2.067190 5.416404 3.779837 1.445399 17 O 4.396597 4.366897 5.661408 5.176665 3.744313 18 H 4.842697 1.804208 4.762167 2.480780 1.106583 19 H 4.540144 2.339792 5.965036 4.929862 2.742807 11 12 13 14 15 11 C 0.000000 12 H 2.760663 0.000000 13 H 4.660271 2.482700 0.000000 14 H 1.101011 2.454345 4.746202 0.000000 15 S 1.863832 4.023164 5.534789 2.468960 0.000000 16 O 2.649736 4.814548 5.806233 3.638994 1.680805 17 O 2.670197 3.802237 5.085428 2.904707 1.454832 18 H 3.861119 5.550525 5.908375 4.956515 3.591033 19 H 1.102033 3.585429 5.462195 1.766102 2.450920 16 17 18 19 16 O 0.000000 17 O 2.726454 0.000000 18 H 2.010171 4.468954 0.000000 19 H 2.849726 3.583213 3.825907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998621 0.8584672 0.7087666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3107307944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000477 -0.000236 -0.000029 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700187070755E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-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 -0.001662290 0.000317852 0.001992902 2 6 0.000046779 -0.000575612 -0.000441090 3 6 0.001236469 -0.001504506 -0.002952857 4 6 0.000759374 -0.001561170 -0.002741528 5 6 -0.000391982 -0.000750890 -0.000733448 6 6 -0.001911970 0.000250840 0.001835711 7 1 -0.000151490 0.000126614 -0.000255040 8 1 -0.000233242 0.000097531 0.000358935 9 1 0.000000275 -0.000037856 -0.000005170 10 6 0.000343026 -0.000331474 -0.002970739 11 6 -0.000062452 -0.002049543 -0.000591399 12 1 -0.000058929 -0.000061921 -0.000051779 13 1 -0.000273027 0.000100102 0.000337493 14 1 -0.000050450 -0.000232673 -0.000239745 15 16 0.003636076 0.000556647 0.007323283 16 8 0.002496431 0.000792813 -0.000480924 17 8 -0.003460035 0.005365153 -0.000131204 18 1 -0.000016632 -0.000117800 -0.000369897 19 1 -0.000245930 -0.000384107 0.000116496 ------------------------------------------------------------------- Cartesian Forces: Max 0.007323283 RMS 0.001718717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004225319 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 5.30722 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845595 0.149565 -0.693392 2 6 0 -1.940127 1.183464 -0.449170 3 6 0 -0.762933 0.917245 0.258933 4 6 0 -0.517074 -0.372584 0.774554 5 6 0 -1.462562 -1.389488 0.578499 6 6 0 -2.604384 -1.132006 -0.181450 7 1 0 0.666491 2.161117 1.343711 8 1 0 -3.734879 0.335356 -1.292854 9 1 0 -2.128522 2.180835 -0.843119 10 6 0 0.368733 1.893260 0.312507 11 6 0 0.834091 -0.650182 1.319572 12 1 0 -1.282925 -2.386592 0.975501 13 1 0 -3.308889 -1.937303 -0.387432 14 1 0 0.966306 -1.690762 1.655582 15 16 0 1.983361 -0.288009 -0.097526 16 8 0 1.521431 1.312299 -0.335332 17 8 0 1.687741 -1.279054 -1.121715 18 1 0 0.193471 2.818929 -0.268416 19 1 0 1.103454 -0.007912 2.173559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395874 0.000000 3 C 2.415312 1.399310 0.000000 4 C 2.801698 2.438004 1.410662 0.000000 5 C 2.428820 2.811450 2.431587 1.402313 0.000000 6 C 1.400960 2.423698 2.790036 2.418166 1.395556 7 H 4.531100 3.311296 2.183395 2.853840 4.210132 8 H 1.088439 2.156901 3.402807 3.889682 3.411814 9 H 2.159322 1.088778 2.162409 3.425431 3.900219 10 C 3.792651 2.532745 1.495374 2.476325 3.768398 11 C 4.269860 3.766562 2.476341 1.483156 2.523961 12 H 3.414562 3.899603 3.420409 2.164056 1.088162 13 H 2.159461 3.408300 3.879191 3.404819 2.154542 14 H 4.840978 4.597664 3.426747 2.171225 2.674000 15 S 4.885216 4.205074 3.020237 2.649500 3.680306 16 O 4.533328 3.465824 2.393227 2.868131 4.127826 17 O 4.772373 4.435959 3.568714 3.046101 3.581526 18 H 4.067189 2.694375 2.192992 3.431970 4.601140 19 H 4.882539 4.190641 2.829330 2.171707 3.322259 6 7 8 9 10 6 C 0.000000 7 H 4.885631 0.000000 8 H 2.160183 5.445818 0.000000 9 H 3.411622 3.548903 2.487657 0.000000 10 C 4.270322 1.106250 4.673743 2.766668 0.000000 11 C 3.782635 2.816393 5.354581 4.633462 2.774857 12 H 2.158420 4.961598 4.308888 4.988367 4.635156 13 H 1.089615 5.966368 2.483191 4.308129 5.356121 14 H 4.054223 3.876096 5.907586 5.550742 3.873778 15 S 4.665487 3.132017 5.875003 4.853729 2.744646 16 O 4.797984 2.066542 5.431395 3.786074 1.444272 17 O 4.396368 4.353854 5.660425 5.158712 3.722948 18 H 4.842049 1.804278 4.759153 2.475702 1.106821 19 H 4.534061 2.363106 5.961822 4.933217 2.760033 11 12 13 14 15 11 C 0.000000 12 H 2.759577 0.000000 13 H 4.662063 2.482736 0.000000 14 H 1.101450 2.450659 4.744680 0.000000 15 S 1.860150 4.027911 5.550867 2.464854 0.000000 16 O 2.657531 4.823328 5.821908 3.645583 1.682533 17 O 2.661594 3.801291 5.093012 2.898853 1.455515 18 H 3.868699 5.551985 5.907828 4.963503 3.589704 19 H 1.101980 3.576069 5.454356 1.766096 2.451636 16 17 18 19 16 O 0.000000 17 O 2.713147 0.000000 18 H 2.009450 4.444595 0.000000 19 H 2.865693 3.579947 3.844782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079141 0.8572865 0.7076871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3491664920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708232496827E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-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 -0.001686648 0.000280865 0.001888604 2 6 -0.000014888 -0.000631725 -0.000557046 3 6 0.000965890 -0.001328439 -0.002596637 4 6 0.000448721 -0.001303189 -0.002178176 5 6 -0.000466799 -0.000654482 -0.000702071 6 6 -0.001866065 0.000199193 0.001704878 7 1 -0.000145665 0.000109091 -0.000238491 8 1 -0.000224273 0.000090775 0.000345950 9 1 0.000009726 -0.000051459 -0.000047891 10 6 0.000343569 -0.000454514 -0.002690870 11 6 -0.000239934 -0.001557085 -0.000346233 12 1 -0.000048030 -0.000060802 -0.000071448 13 1 -0.000249723 0.000087677 0.000308793 14 1 -0.000049661 -0.000170849 -0.000167152 15 16 0.003426095 0.000428864 0.005964025 16 8 0.002621788 0.000506097 0.000064341 17 8 -0.002612608 0.004926578 -0.000420028 18 1 0.000007154 -0.000131645 -0.000349320 19 1 -0.000218648 -0.000284950 0.000088771 ------------------------------------------------------------------- Cartesian Forces: Max 0.005964025 RMS 0.001496804 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004554699 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 5.57268 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852942 0.150630 -0.685387 2 6 0 -1.940263 1.180807 -0.451773 3 6 0 -0.759090 0.911746 0.248235 4 6 0 -0.515561 -0.377769 0.765902 5 6 0 -1.464625 -1.392195 0.575713 6 6 0 -2.612420 -1.131153 -0.174265 7 1 0 0.659176 2.166951 1.333023 8 1 0 -3.747391 0.339870 -1.276038 9 1 0 -2.127898 2.178093 -0.846372 10 6 0 0.370081 1.891148 0.301286 11 6 0 0.832818 -0.656156 1.318144 12 1 0 -1.285257 -2.389708 0.971801 13 1 0 -3.322225 -1.933746 -0.372341 14 1 0 0.963784 -1.699023 1.648532 15 16 0 1.988745 -0.287383 -0.088534 16 8 0 1.530100 1.313654 -0.334334 17 8 0 1.680391 -1.263853 -1.123695 18 1 0 0.193858 2.812627 -0.286399 19 1 0 1.093392 -0.019466 2.178943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396003 0.000000 3 C 2.415608 1.399133 0.000000 4 C 2.801570 2.437554 1.410721 0.000000 5 C 2.428601 2.811103 2.431700 1.402126 0.000000 6 C 1.400737 2.423627 2.790479 2.418330 1.395723 7 H 4.524876 3.303795 2.182610 2.859586 4.213261 8 H 1.088449 2.156920 3.402998 3.889634 3.411752 9 H 2.159216 1.088804 2.162275 3.425126 3.899899 10 C 3.793522 2.531674 1.495685 2.479559 3.771181 11 C 4.271986 3.767893 2.477336 1.483440 2.524124 12 H 3.414267 3.899253 3.420525 2.163961 1.088159 13 H 2.159363 3.408310 3.879639 3.405001 2.154707 14 H 4.841052 4.597629 3.427133 2.170993 2.672500 15 S 4.897961 4.210063 3.016939 2.647598 3.686136 16 O 4.548287 3.474890 2.396103 2.873353 4.137413 17 O 4.769065 4.420066 3.544925 3.029509 3.577092 18 H 4.065515 2.691590 2.192554 3.433546 4.601558 19 H 4.879229 4.190989 2.833104 2.171128 3.316352 6 7 8 9 10 6 C 0.000000 7 H 4.883928 0.000000 8 H 2.160087 5.437211 0.000000 9 H 3.411393 3.538032 2.487254 0.000000 10 C 4.272677 1.106402 4.674184 2.763939 0.000000 11 C 3.784517 2.828481 5.357254 4.635077 2.781526 12 H 2.158423 4.967337 4.308768 4.988046 4.638476 13 H 1.089593 5.964524 2.483297 4.307940 5.358799 14 H 4.053924 3.890769 5.908077 5.551132 3.880320 15 S 4.678677 3.132464 5.891254 4.857946 2.741902 16 O 4.812813 2.065600 5.448575 3.793466 1.443314 17 O 4.398551 4.341516 5.661798 5.140717 3.701556 18 H 4.841608 1.804424 4.756822 2.471185 1.107046 19 H 4.528408 2.384227 5.958121 4.935434 2.774747 11 12 13 14 15 11 C 0.000000 12 H 2.758876 0.000000 13 H 4.664157 2.482712 0.000000 14 H 1.101761 2.448101 4.744355 0.000000 15 S 1.857661 4.032762 5.567537 2.461842 0.000000 16 O 2.664027 4.831885 5.838845 3.650848 1.683476 17 O 2.655232 3.801805 5.102888 2.896228 1.456069 18 H 3.874956 5.552939 5.907477 4.969077 3.587594 19 H 1.101930 3.568362 5.447128 1.766082 2.452527 16 17 18 19 16 O 0.000000 17 O 2.699856 0.000000 18 H 2.008672 4.419111 0.000000 19 H 2.878278 3.577777 3.861065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162478 0.8555813 0.7063840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3669724357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 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) = -0.715340976946E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001633122 0.000251834 0.001764081 2 6 -0.000069118 -0.000638908 -0.000620932 3 6 0.000759501 -0.001174020 -0.002323148 4 6 0.000252210 -0.001098977 -0.001802171 5 6 -0.000513812 -0.000555720 -0.000599458 6 6 -0.001769440 0.000174303 0.001602469 7 1 -0.000147699 0.000099902 -0.000224179 8 1 -0.000207685 0.000082580 0.000326529 9 1 0.000012292 -0.000058553 -0.000072558 10 6 0.000298123 -0.000482552 -0.002427102 11 6 -0.000308238 -0.001180846 -0.000273833 12 1 -0.000044498 -0.000054082 -0.000070225 13 1 -0.000225841 0.000078346 0.000284841 14 1 -0.000045318 -0.000125500 -0.000115205 15 16 0.003064787 0.000215273 0.004909161 16 8 0.002600862 0.000363816 0.000544345 17 8 -0.001854126 0.004446353 -0.000635711 18 1 0.000020682 -0.000137666 -0.000326883 19 1 -0.000189561 -0.000205582 0.000059978 ------------------------------------------------------------------- Cartesian Forces: Max 0.004909161 RMS 0.001310749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005021009 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 5.83820 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.860829 0.151672 -0.677040 2 6 0 -1.940640 1.177885 -0.454912 3 6 0 -0.755665 0.906284 0.237395 4 6 0 -0.514623 -0.382688 0.757703 5 6 0 -1.467121 -1.394757 0.573175 6 6 0 -2.620922 -1.130285 -0.166624 7 1 0 0.650748 2.173243 1.322140 8 1 0 -3.760545 0.344424 -1.258494 9 1 0 -2.127158 2.174796 -0.851072 10 6 0 0.371285 1.888786 0.289905 11 6 0 0.831187 -0.661313 1.316735 12 1 0 -1.287775 -2.392730 0.968110 13 1 0 -3.335903 -1.930204 -0.356612 14 1 0 0.961178 -1.705824 1.643039 15 16 0 1.994101 -0.287071 -0.080177 16 8 0 1.539625 1.314792 -0.331593 17 8 0 1.674720 -1.248551 -1.126590 18 1 0 0.194780 2.805549 -0.305424 19 1 0 1.083551 -0.028796 2.183033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396138 0.000000 3 C 2.416060 1.399007 0.000000 4 C 2.801556 2.437078 1.410770 0.000000 5 C 2.428354 2.810635 2.431812 1.401994 0.000000 6 C 1.400534 2.423539 2.791062 2.418632 1.395889 7 H 4.518256 3.296050 2.181709 2.865215 4.216271 8 H 1.088453 2.156955 3.403332 3.889698 3.411679 9 H 2.159071 1.088836 2.162146 3.424785 3.899467 10 C 3.794616 2.530836 1.496023 2.482592 3.773809 11 C 4.273999 3.768874 2.477990 1.483695 2.524489 12 H 3.413942 3.898784 3.420611 2.163863 1.088158 13 H 2.159301 3.408319 3.880224 3.405309 2.154891 14 H 4.841570 4.597578 3.427316 2.170828 2.671705 15 S 4.911118 4.215294 3.014326 2.646673 3.692410 16 O 4.564666 3.485139 2.399788 2.878877 4.147382 17 O 4.768011 4.405630 3.522860 3.015543 3.575156 18 H 4.064223 2.689174 2.192078 3.434872 4.601785 19 H 4.875522 4.190533 2.835948 2.170475 3.311105 6 7 8 9 10 6 C 0.000000 7 H 4.881961 0.000000 8 H 2.160020 5.428052 0.000000 9 H 3.411133 3.526984 2.486806 0.000000 10 C 4.275104 1.106582 4.674891 2.761494 0.000000 11 C 3.786469 2.840298 5.359787 4.636239 2.787274 12 H 2.158395 4.973059 4.308638 4.987612 4.641532 13 H 1.089571 5.962372 2.483474 4.307735 5.361522 14 H 4.054327 3.904677 5.909067 5.551362 3.885894 15 S 4.692219 3.134363 5.907889 4.862082 2.739497 16 O 4.828640 2.064430 5.467408 3.801942 1.442480 17 O 4.403188 4.330528 5.665428 5.123426 3.680800 18 H 4.841305 1.804628 4.755005 2.467180 1.107260 19 H 4.522973 2.403629 5.953878 4.936625 2.787181 11 12 13 14 15 11 C 0.000000 12 H 2.758504 0.000000 13 H 4.666350 2.482669 0.000000 14 H 1.101987 2.446458 4.744877 0.000000 15 S 1.855745 4.037749 5.584375 2.459525 0.000000 16 O 2.669056 4.840365 5.856739 3.654845 1.683960 17 O 2.650705 3.804378 5.115063 2.896392 1.456513 18 H 3.880148 5.553554 5.907259 4.973566 3.585051 19 H 1.101924 3.561939 5.440287 1.766067 2.453146 16 17 18 19 16 O 0.000000 17 O 2.687192 0.000000 18 H 2.007897 4.393207 0.000000 19 H 2.887313 3.576436 3.875028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246870 0.8534737 0.7048831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3663517344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721657144142E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001530330 0.000224597 0.001621522 2 6 -0.000117257 -0.000616344 -0.000648546 3 6 0.000599140 -0.001033186 -0.002101524 4 6 0.000128303 -0.000929280 -0.001541553 5 6 -0.000540378 -0.000456754 -0.000466292 6 6 -0.001648666 0.000163896 0.001520586 7 1 -0.000152295 0.000094987 -0.000213007 8 1 -0.000186996 0.000073296 0.000301969 9 1 0.000010137 -0.000061083 -0.000084597 10 6 0.000232512 -0.000455714 -0.002183904 11 6 -0.000331291 -0.000915896 -0.000270586 12 1 -0.000044423 -0.000044553 -0.000057255 13 1 -0.000203013 0.000071910 0.000265853 14 1 -0.000041974 -0.000094027 -0.000080495 15 16 0.002677790 0.000015343 0.004037657 16 8 0.002487163 0.000297778 0.000948845 17 8 -0.001204575 0.003952548 -0.000780246 18 1 0.000028920 -0.000139413 -0.000303954 19 1 -0.000162766 -0.000148105 0.000035527 ------------------------------------------------------------------- Cartesian Forces: Max 0.004037657 RMS 0.001151796 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005773503 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.10376 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869035 0.152676 -0.668514 2 6 0 -1.941280 1.174799 -0.458503 3 6 0 -0.752623 0.900909 0.226378 4 6 0 -0.514112 -0.387331 0.749758 5 6 0 -1.470026 -1.397095 0.571093 6 6 0 -2.629756 -1.129351 -0.158479 7 1 0 0.641037 2.180194 1.311087 8 1 0 -3.773983 0.348888 -1.240616 9 1 0 -2.126516 2.171112 -0.856855 10 6 0 0.372220 1.886366 0.278434 11 6 0 0.829312 -0.665887 1.315112 12 1 0 -1.290646 -2.395457 0.965023 13 1 0 -3.349830 -1.926607 -0.340122 14 1 0 0.958439 -1.711548 1.638617 15 16 0 1.999320 -0.287085 -0.072475 16 8 0 1.549742 1.315858 -0.327039 17 8 0 1.670818 -1.233428 -1.130290 18 1 0 0.196091 2.797869 -0.325401 19 1 0 1.074054 -0.036397 2.185850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396270 0.000000 3 C 2.416585 1.398922 0.000000 4 C 2.801565 2.436587 1.410807 0.000000 5 C 2.428094 2.810122 2.431937 1.401898 0.000000 6 C 1.400351 2.423453 2.791720 2.418975 1.396043 7 H 4.511126 3.287952 2.180700 2.870826 4.219144 8 H 1.088453 2.156996 3.403735 3.889777 3.411592 9 H 2.158910 1.088870 2.162035 3.424425 3.898989 10 C 3.795803 2.530155 1.496365 2.485444 3.776326 11 C 4.275814 3.769617 2.478448 1.483916 2.524913 12 H 3.413610 3.898266 3.420685 2.163773 1.088156 13 H 2.159264 3.408335 3.880883 3.405658 2.155077 14 H 4.842286 4.597530 3.427401 2.170720 2.671317 15 S 4.924382 4.220717 3.012281 2.646405 3.699009 16 O 4.582051 3.496343 2.404026 2.884413 4.157615 17 O 4.769149 4.392961 3.502714 3.004061 3.575806 18 H 4.063222 2.687085 2.191570 3.435965 4.601888 19 H 4.871457 4.189491 2.838102 2.169743 3.306250 6 7 8 9 10 6 C 0.000000 7 H 4.879632 0.000000 8 H 2.159969 5.418235 0.000000 9 H 3.410871 3.515595 2.486347 0.000000 10 C 4.277535 1.106784 4.675719 2.759283 0.000000 11 C 3.788327 2.852304 5.362074 4.637125 2.792424 12 H 2.158355 4.978729 4.308507 4.987131 4.644409 13 H 1.089549 5.959809 2.483681 4.307529 5.364236 14 H 4.055077 3.918376 5.910262 5.551520 3.890853 15 S 4.705864 3.137936 5.924529 4.866263 2.737606 16 O 4.845169 2.063075 5.487413 3.811436 1.441748 17 O 4.410236 4.321295 5.671133 5.107388 3.661144 18 H 4.841109 1.804880 4.753590 2.463691 1.107463 19 H 4.517592 2.421981 5.949166 4.937085 2.797826 11 12 13 14 15 11 C 0.000000 12 H 2.758296 0.000000 13 H 4.668452 2.482633 0.000000 14 H 1.102151 2.445372 4.745823 0.000000 15 S 1.854132 4.042958 5.601167 2.457715 0.000000 16 O 2.672638 4.848823 5.875335 3.657681 1.684147 17 O 2.647683 3.809320 5.129499 2.898781 1.456864 18 H 3.884566 5.553937 5.907152 4.977287 3.582256 19 H 1.101972 3.556316 5.433616 1.766058 2.453364 16 17 18 19 16 O 0.000000 17 O 2.675581 0.000000 18 H 2.007170 4.367382 0.000000 19 H 2.893007 3.575724 3.887193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330776 0.8510528 0.7032057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3484484341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000127 -0.000075 0.000034 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) = -0.727294727808E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-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 -0.001402400 0.000198343 0.001467709 2 6 -0.000156308 -0.000579341 -0.000652326 3 6 0.000472462 -0.000905321 -0.001908480 4 6 0.000048088 -0.000785646 -0.001346272 5 6 -0.000554089 -0.000361119 -0.000326643 6 6 -0.001521080 0.000161463 0.001449347 7 1 -0.000156135 0.000091553 -0.000205097 8 1 -0.000165037 0.000063837 0.000273917 9 1 0.000006004 -0.000060781 -0.000088997 10 6 0.000164946 -0.000404113 -0.001963385 11 6 -0.000332158 -0.000739631 -0.000297058 12 1 -0.000045713 -0.000034245 -0.000039339 13 1 -0.000181751 0.000067663 0.000250091 14 1 -0.000039785 -0.000073250 -0.000060057 15 16 0.002318043 -0.000129965 0.003300717 16 8 0.002318277 0.000269903 0.001270989 17 8 -0.000669016 0.003469767 -0.000860593 18 1 0.000034517 -0.000139320 -0.000280981 19 1 -0.000138865 -0.000109799 0.000016458 ------------------------------------------------------------------- Cartesian Forces: Max 0.003469767 RMS 0.001016125 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006834315 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.36932 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.877382 0.153628 -0.659968 2 6 0 -1.942175 1.171618 -0.462476 3 6 0 -0.749938 0.895657 0.215218 4 6 0 -0.513934 -0.391690 0.741978 5 6 0 -1.473333 -1.399144 0.569611 6 6 0 -2.638828 -1.128313 -0.149817 7 1 0 0.630025 2.187903 1.299858 8 1 0 -3.787408 0.353168 -1.222784 9 1 0 -2.126082 2.167156 -0.863463 10 6 0 0.372820 1.884007 0.266927 11 6 0 0.827269 -0.670115 1.313121 12 1 0 -1.293978 -2.397748 0.962932 13 1 0 -3.363934 -1.922896 -0.322819 14 1 0 0.955528 -1.716591 1.634733 15 16 0 2.004361 -0.287372 -0.065455 16 8 0 1.560221 1.316940 -0.320699 17 8 0 1.668682 -1.218710 -1.134650 18 1 0 0.197705 2.789697 -0.346231 19 1 0 1.065001 -0.042847 2.187517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396395 0.000000 3 C 2.417142 1.398876 0.000000 4 C 2.801556 2.436086 1.410828 0.000000 5 C 2.427822 2.809596 2.432078 1.401828 0.000000 6 C 1.400191 2.423378 2.792420 2.419315 1.396175 7 H 4.503454 3.279462 2.179597 2.876486 4.221881 8 H 1.088451 2.157038 3.404169 3.889825 3.411483 9 H 2.158740 1.088903 2.161952 3.424056 3.898497 10 C 3.796993 2.529571 1.496695 2.488133 3.778754 11 C 4.277391 3.770218 2.478833 1.484098 2.525284 12 H 3.413282 3.897733 3.420756 2.163691 1.088155 13 H 2.159248 3.408359 3.881584 3.406007 2.155253 14 H 4.842993 4.597469 3.427459 2.170643 2.671072 15 S 4.937544 4.226278 3.010730 2.646628 3.705901 16 O 4.600078 3.508276 2.408635 2.889778 4.167999 17 O 4.772351 4.382212 3.484597 2.994914 3.579012 18 H 4.062444 2.685289 2.191036 3.436838 4.601904 19 H 4.867151 4.188137 2.839851 2.168942 3.301561 6 7 8 9 10 6 C 0.000000 7 H 4.876909 0.000000 8 H 2.159926 5.407744 0.000000 9 H 3.410618 3.503785 2.485894 0.000000 10 C 4.279926 1.107002 4.676559 2.757257 0.000000 11 C 3.789981 2.864846 5.364062 4.637877 2.797246 12 H 2.158309 4.984326 4.308374 4.986629 4.647157 13 H 1.089528 5.956799 2.483895 4.307331 5.366902 14 H 4.055871 3.932323 5.911409 5.551648 3.895478 15 S 4.719481 3.143225 5.940900 4.870532 2.736292 16 O 4.862147 2.061564 5.508153 3.821818 1.441108 17 O 4.419583 4.314006 5.678688 5.092923 3.642874 18 H 4.841001 1.805177 4.752488 2.460705 1.107656 19 H 4.512174 2.439956 5.944144 4.937165 2.807231 11 12 13 14 15 11 C 0.000000 12 H 2.758086 0.000000 13 H 4.670325 2.482610 0.000000 14 H 1.102270 2.444498 4.746822 0.000000 15 S 1.852703 4.048494 5.617807 2.456290 0.000000 16 O 2.674878 4.857269 5.894390 3.659464 1.684110 17 O 2.645849 3.816718 5.146083 2.902751 1.457137 18 H 3.888457 5.554153 5.907143 4.980477 3.579273 19 H 1.102066 3.551050 5.426954 1.766062 2.453176 16 17 18 19 16 O 0.000000 17 O 2.665295 0.000000 18 H 2.006519 4.341970 0.000000 19 H 2.895757 3.575455 3.898126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413053 0.8483873 0.7013730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3143321491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 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) = -0.732348950171E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001265563 0.000174427 0.001310548 2 6 -0.000183378 -0.000537370 -0.000641029 3 6 0.000372009 -0.000792104 -0.001730789 4 6 -0.000006058 -0.000665124 -0.001187547 5 6 -0.000560019 -0.000272878 -0.000194164 6 6 -0.001396220 0.000163657 0.001381261 7 1 -0.000157473 0.000087989 -0.000199926 8 1 -0.000143719 0.000055041 0.000244181 9 1 0.000001906 -0.000058951 -0.000089164 10 6 0.000105539 -0.000346248 -0.001765394 11 6 -0.000320224 -0.000627881 -0.000334594 12 1 -0.000047401 -0.000024352 -0.000020661 13 1 -0.000162247 0.000064976 0.000235876 14 1 -0.000038009 -0.000060326 -0.000050351 15 16 0.002005051 -0.000213475 0.002678557 16 8 0.002118067 0.000260145 0.001507656 17 8 -0.000243139 0.003017353 -0.000888911 18 1 0.000038632 -0.000138646 -0.000258029 19 1 -0.000117754 -0.000086232 0.000002481 ------------------------------------------------------------------- Cartesian Forces: Max 0.003017353 RMS 0.000900851 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008184649 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.63490 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885731 0.154528 -0.651547 2 6 0 -1.943292 1.168381 -0.466773 3 6 0 -0.747584 0.890547 0.203993 4 6 0 -0.514028 -0.395774 0.734347 5 6 0 -1.477040 -1.400861 0.568819 6 6 0 -2.648068 -1.127135 -0.140661 7 1 0 0.617812 2.196380 1.288425 8 1 0 -3.800582 0.357218 -1.205332 9 1 0 -2.125866 2.163003 -0.870720 10 6 0 0.373065 1.881767 0.255432 11 6 0 0.825119 -0.674206 1.310667 12 1 0 -1.297848 -2.399524 0.962061 13 1 0 -3.378154 -1.919019 -0.304725 14 1 0 0.952445 -1.721316 1.630888 15 16 0 2.009215 -0.287846 -0.059127 16 8 0 1.570850 1.318083 -0.312692 17 8 0 1.668239 -1.204554 -1.139514 18 1 0 0.199565 2.781098 -0.367791 19 1 0 1.056465 -0.048700 2.188200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396506 0.000000 3 C 2.417714 1.398870 0.000000 4 C 2.801519 2.435584 1.410831 0.000000 5 C 2.427537 2.809065 2.432232 1.401782 0.000000 6 C 1.400053 2.423314 2.793146 2.419639 1.396279 7 H 4.495271 3.270590 2.178417 2.882243 4.224498 8 H 1.088446 2.157077 3.404619 3.889832 3.411349 9 H 2.158564 1.088934 2.161900 3.423682 3.897996 10 C 3.798120 2.529034 1.497003 2.490680 3.781104 11 C 4.278726 3.770746 2.479229 1.484245 2.525531 12 H 3.412958 3.897193 3.420822 2.163618 1.088153 13 H 2.159251 3.408391 3.882313 3.406342 2.155412 14 H 4.843541 4.597372 3.427529 2.170574 2.670783 15 S 4.950470 4.231913 3.009615 2.647263 3.713098 16 O 4.618419 3.520703 2.413480 2.894876 4.178439 17 O 4.777431 4.373392 3.468524 2.987937 3.584650 18 H 4.061827 2.683746 2.190482 3.437505 4.601850 19 H 4.862753 4.186730 2.841453 2.168086 3.296875 6 7 8 9 10 6 C 0.000000 7 H 4.873808 0.000000 8 H 2.159889 5.396624 0.000000 9 H 3.410379 3.491531 2.485457 0.000000 10 C 4.282245 1.107229 4.677330 2.755353 0.000000 11 C 3.791376 2.878148 5.365744 4.638590 2.801941 12 H 2.158255 4.989850 4.308237 4.986116 4.649810 13 H 1.089507 5.953351 2.484109 4.307143 5.369488 14 H 4.056492 3.946847 5.912336 5.551754 3.899971 15 S 4.733005 3.150123 5.956815 4.874858 2.735536 16 O 4.879339 2.059918 5.529227 3.832884 1.440553 17 O 4.431050 4.308670 5.687835 5.080149 3.626117 18 H 4.840959 1.805513 4.751615 2.458172 1.107838 19 H 4.506681 2.458128 5.939001 4.937191 2.815907 11 12 13 14 15 11 C 0.000000 12 H 2.757760 0.000000 13 H 4.671891 2.482601 0.000000 14 H 1.102358 2.443586 4.747607 0.000000 15 S 1.851403 4.054464 5.634252 2.455148 0.000000 16 O 2.675934 4.865699 5.913674 3.660311 1.683884 17 O 2.644902 3.826519 5.164631 2.907668 1.457346 18 H 3.892000 5.554242 5.907212 4.983301 3.576105 19 H 1.102198 3.545783 5.420205 1.766086 2.452631 16 17 18 19 16 O 0.000000 17 O 2.656466 0.000000 18 H 2.005960 4.317173 0.000000 19 H 2.896056 3.575464 3.908340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492947 0.8455327 0.6994087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2653435615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 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) = -0.736899760095E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001129553 0.000154134 0.001156962 2 6 -0.000197354 -0.000495381 -0.000620254 3 6 0.000293086 -0.000694571 -0.001562973 4 6 -0.000044056 -0.000566388 -0.001050665 5 6 -0.000560352 -0.000195147 -0.000076252 6 6 -0.001278452 0.000168784 0.001312007 7 1 -0.000155650 0.000083498 -0.000196586 8 1 -0.000124068 0.000047415 0.000214434 9 1 -0.000001103 -0.000056394 -0.000087075 10 6 0.000058532 -0.000292099 -0.001588397 11 6 -0.000300572 -0.000560030 -0.000372070 12 1 -0.000049028 -0.000015465 -0.000003527 13 1 -0.000144562 0.000063371 0.000222148 14 1 -0.000036063 -0.000052860 -0.000047673 15 16 0.001741498 -0.000244263 0.002160715 16 8 0.001901842 0.000257248 0.001660678 17 8 0.000083457 0.002608940 -0.000879215 18 1 0.000041720 -0.000137811 -0.000235131 19 1 -0.000099325 -0.000072981 -0.000007124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608940 RMS 0.000802944 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009795784 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.90051 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893973 0.155388 -0.643364 2 6 0 -1.944574 1.165112 -0.471344 3 6 0 -0.745529 0.885574 0.192796 4 6 0 -0.514353 -0.399612 0.726884 5 6 0 -1.481145 -1.402229 0.568759 6 6 0 -2.657425 -1.125788 -0.131059 7 1 0 0.604576 2.205567 1.276754 8 1 0 -3.813329 0.361036 -1.188522 9 1 0 -2.125813 2.158698 -0.878509 10 6 0 0.372970 1.879660 0.243984 11 6 0 0.822916 -0.678331 1.307707 12 1 0 -1.302306 -2.400755 0.962511 13 1 0 -3.392445 -1.914929 -0.285921 14 1 0 0.949220 -1.726020 1.626679 15 16 0 2.013897 -0.288413 -0.053466 16 8 0 1.581434 1.319305 -0.303217 17 8 0 1.669357 -1.191037 -1.144740 18 1 0 0.201628 2.772113 -0.389935 19 1 0 1.048488 -0.054430 2.188080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396601 0.000000 3 C 2.418295 1.398904 0.000000 4 C 2.801464 2.435086 1.410814 0.000000 5 C 2.427241 2.808526 2.432390 1.401760 0.000000 6 C 1.399937 2.423257 2.793887 2.419950 1.396353 7 H 4.486640 3.261373 2.177184 2.888134 4.227019 8 H 1.088441 2.157111 3.405081 3.889809 3.411191 9 H 2.158383 1.088965 2.161880 3.423309 3.897485 10 C 3.799134 2.528494 1.497286 2.493113 3.783387 11 C 4.279841 3.771247 2.479687 1.484361 2.525623 12 H 3.412639 3.896646 3.420879 2.163553 1.088153 13 H 2.159271 3.408426 3.883060 3.406666 2.155552 14 H 4.843855 4.597215 3.427625 2.170492 2.670339 15 S 4.963077 4.237552 3.008873 2.648275 3.720628 16 O 4.636774 3.533380 2.418452 2.899674 4.188852 17 O 4.784164 4.366394 3.454415 2.982938 3.592540 18 H 4.061309 2.682399 2.189912 3.437987 4.601734 19 H 4.858406 4.185480 2.843108 2.167191 3.292083 6 7 8 9 10 6 C 0.000000 7 H 4.870371 0.000000 8 H 2.159858 5.384957 0.000000 9 H 3.410153 3.478848 2.485037 0.000000 10 C 4.284468 1.107461 4.677969 2.753502 0.000000 11 C 3.792498 2.892318 5.367142 4.639319 2.806649 12 H 2.158190 4.995313 4.308093 4.985592 4.652395 13 H 1.089486 5.949506 2.484321 4.306966 5.371969 14 H 4.056823 3.962146 5.912955 5.551831 3.904463 15 S 4.746417 3.158418 5.972160 4.879165 2.735262 16 O 4.896535 2.058159 5.550272 3.844376 1.440074 17 O 4.444419 4.305149 5.698307 5.069016 3.610866 18 H 4.840954 1.805877 4.750886 2.456006 1.108009 19 H 4.501112 2.476926 5.933913 4.937418 2.824277 11 12 13 14 15 11 C 0.000000 12 H 2.757258 0.000000 13 H 4.673125 2.482597 0.000000 14 H 1.102428 2.442490 4.748029 0.000000 15 S 1.850206 4.060961 5.650498 2.454208 0.000000 16 O 2.676000 4.874102 5.932963 3.660355 1.683495 17 O 2.644584 3.838582 5.184924 2.912999 1.457503 18 H 3.895325 5.554232 5.907330 4.985863 3.572723 19 H 1.102358 3.540267 5.413319 1.766136 2.451794 16 17 18 19 16 O 0.000000 17 O 2.649096 0.000000 18 H 2.005501 4.293078 0.000000 19 H 2.894433 3.575618 3.918250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570055 0.8425361 0.6973392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2031865978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 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) = -0.741012619637E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-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 -0.000999644 0.000138086 0.001012030 2 6 -0.000199364 -0.000455508 -0.000593406 3 6 0.000232036 -0.000612455 -0.001403758 4 6 -0.000071155 -0.000487338 -0.000928670 5 6 -0.000555667 -0.000129484 0.000023386 6 6 -0.001168918 0.000175519 0.001239884 7 1 -0.000150700 0.000077836 -0.000194080 8 1 -0.000106488 0.000041125 0.000185977 9 1 -0.000002717 -0.000053570 -0.000083764 10 6 0.000024663 -0.000246115 -0.001430218 11 6 -0.000276641 -0.000519983 -0.000402611 12 1 -0.000050307 -0.000007828 0.000010962 13 1 -0.000128606 0.000062496 0.000208409 14 1 -0.000033720 -0.000048874 -0.000048908 15 16 0.001521944 -0.000237393 0.001738017 16 8 0.001680308 0.000254668 0.001736932 17 8 0.000324505 0.002251948 -0.000844513 18 1 0.000043956 -0.000136763 -0.000212439 19 1 -0.000083486 -0.000066366 -0.000013230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251948 RMS 0.000719220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011628770 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.16613 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902033 0.156228 -0.635501 2 6 0 -1.945952 1.161822 -0.476145 3 6 0 -0.743732 0.880716 0.181715 4 6 0 -0.514878 -0.403249 0.719621 5 6 0 -1.485639 -1.403253 0.569432 6 6 0 -2.666863 -1.124246 -0.121071 7 1 0 0.590537 2.215361 1.264807 8 1 0 -3.825531 0.364649 -1.172532 9 1 0 -2.125831 2.154274 -0.886747 10 6 0 0.372572 1.877668 0.232606 11 6 0 0.820701 -0.682621 1.304239 12 1 0 -1.307377 -2.401449 0.964284 13 1 0 -3.406771 -1.910579 -0.266511 14 1 0 0.945903 -1.730925 1.621821 15 16 0 2.018428 -0.288994 -0.048420 16 8 0 1.591806 1.320603 -0.292525 17 8 0 1.671880 -1.178160 -1.150212 18 1 0 0.203863 2.762765 -0.412516 19 1 0 1.041076 -0.060403 2.187340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396677 0.000000 3 C 2.418881 1.398975 0.000000 4 C 2.801406 2.434600 1.410775 0.000000 5 C 2.426935 2.807976 2.432543 1.401764 0.000000 6 C 1.399841 2.423200 2.794635 2.420255 1.396398 7 H 4.477639 3.251866 2.175923 2.894183 4.229471 8 H 1.088435 2.157141 3.405553 3.889773 3.411013 9 H 2.158194 1.088996 2.161888 3.422939 3.896961 10 C 3.800000 2.527907 1.497544 2.495463 3.785610 11 C 4.280772 3.771751 2.480229 1.484452 2.525561 12 H 3.412323 3.896090 3.420924 2.163496 1.088155 13 H 2.159306 3.408458 3.883814 3.406984 2.155673 14 H 4.843910 4.596985 3.427747 2.170385 2.669699 15 S 4.975321 4.243127 3.008440 2.649638 3.728512 16 O 4.654889 3.546076 2.423456 2.904173 4.199170 17 O 4.792306 4.361031 3.442119 2.979710 3.602467 18 H 4.060831 2.681188 2.189327 3.438309 4.601559 19 H 4.854221 4.184533 2.844956 2.166272 3.287120 6 7 8 9 10 6 C 0.000000 7 H 4.866651 0.000000 8 H 2.159836 5.372840 0.000000 9 H 3.409936 3.465772 2.484634 0.000000 10 C 4.286576 1.107694 4.678430 2.751632 0.000000 11 C 3.793368 2.907375 5.368300 4.640091 2.811458 12 H 2.158111 5.000733 4.307944 4.985057 4.654935 13 H 1.089466 5.945317 2.484531 4.306800 5.374324 14 H 4.056823 3.978307 5.913242 5.551868 3.909037 15 S 4.759714 3.167844 5.986880 4.883363 2.735368 16 O 4.913546 2.056311 5.570978 3.856025 1.439658 17 O 4.459453 4.303210 5.709841 5.059361 3.597009 18 H 4.840956 1.806261 4.750221 2.454105 1.108170 19 H 4.495479 2.496629 5.929019 4.938026 2.832667 11 12 13 14 15 11 C 0.000000 12 H 2.756567 0.000000 13 H 4.674041 2.482592 0.000000 14 H 1.102487 2.441154 4.748036 0.000000 15 S 1.849102 4.068049 5.666559 2.453402 0.000000 16 O 2.675287 4.882469 5.952057 3.659745 1.682972 17 O 2.644692 3.852727 5.206732 2.918349 1.457621 18 H 3.898515 5.554145 5.907464 4.988226 3.569096 19 H 1.102536 3.534345 5.406281 1.766214 2.450733 16 17 18 19 16 O 0.000000 17 O 2.643077 0.000000 18 H 2.005147 4.269679 0.000000 19 H 2.891403 3.575828 3.928161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644268 0.8394371 0.6951920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1298420091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 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) = -0.744739519330E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000878590 0.000125930 0.000878955 2 6 -0.000191879 -0.000418394 -0.000562433 3 6 0.000185421 -0.000543947 -0.001253608 4 6 -0.000090335 -0.000425044 -0.000818379 5 6 -0.000545662 -0.000075935 0.000103602 6 6 -0.001067191 0.000182738 0.001164624 7 1 -0.000143069 0.000071087 -0.000191580 8 1 -0.000091005 0.000036082 0.000159697 9 1 -0.000003097 -0.000050699 -0.000079734 10 6 0.000002677 -0.000209366 -0.001288517 11 6 -0.000250972 -0.000495932 -0.000422717 12 1 -0.000051021 -0.000001469 0.000022418 13 1 -0.000114180 0.000062044 0.000194506 14 1 -0.000031024 -0.000046820 -0.000051787 15 16 0.001338142 -0.000208106 0.001399640 16 8 0.001461715 0.000248923 0.001747271 17 8 0.000494711 0.001947863 -0.000795029 18 1 0.000045440 -0.000135298 -0.000190203 19 1 -0.000070082 -0.000063657 -0.000016727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947863 RMS 0.000646647 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013636576 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.43179 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909858 0.157071 -0.628002 2 6 0 -1.947362 1.158517 -0.481136 3 6 0 -0.742153 0.875945 0.170823 4 6 0 -0.515578 -0.406737 0.712588 5 6 0 -1.490505 -1.403951 0.570812 6 6 0 -2.676349 -1.122488 -0.110759 7 1 0 0.575919 2.225641 1.252550 8 1 0 -3.837123 0.368103 -1.157459 9 1 0 -2.125825 2.149748 -0.895370 10 6 0 0.371920 1.875758 0.221306 11 6 0 0.818503 -0.687164 1.300295 12 1 0 -1.313062 -2.401640 0.967321 13 1 0 -3.421106 -1.905927 -0.246606 14 1 0 0.942542 -1.736188 1.616146 15 16 0 2.022832 -0.289528 -0.043909 16 8 0 1.601828 1.321955 -0.280880 17 8 0 1.675639 -1.165866 -1.155847 18 1 0 0.206245 2.753065 -0.435398 19 1 0 1.034203 -0.066879 2.186142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396733 0.000000 3 C 2.419472 1.399081 0.000000 4 C 2.801364 2.434133 1.410716 0.000000 5 C 2.426625 2.807411 2.432683 1.401791 0.000000 6 C 1.399764 2.423136 2.795378 2.420564 1.396420 7 H 4.468344 3.242124 2.174656 2.900404 4.231881 8 H 1.088429 2.157165 3.406035 3.889744 3.410823 9 H 2.157998 1.089026 2.161918 3.422578 3.896421 10 C 3.800694 2.527238 1.497777 2.497758 3.787779 11 C 4.281558 3.772273 2.480860 1.484524 2.525360 12 H 3.412011 3.895521 3.420951 2.163448 1.088158 13 H 2.159352 3.408481 3.884565 3.407303 2.155777 14 H 4.843720 4.596679 3.427885 2.170247 2.668862 15 S 4.987189 4.248582 3.008252 2.651330 3.736758 16 O 4.672554 3.558590 2.428417 2.908395 4.209331 17 O 4.801621 4.357078 3.431437 2.978046 3.614208 18 H 4.060343 2.680056 2.188731 3.438496 4.601326 19 H 4.850277 4.183982 2.847081 2.165338 3.281951 6 7 8 9 10 6 C 0.000000 7 H 4.862698 0.000000 8 H 2.159823 5.360367 0.000000 9 H 3.409725 3.452353 2.484249 0.000000 10 C 4.288554 1.107925 4.678681 2.749685 0.000000 11 C 3.794018 2.923280 5.369264 4.640914 2.816420 12 H 2.158017 5.006130 4.307789 4.984509 4.657449 13 H 1.089446 5.940836 2.484740 4.306640 5.376535 14 H 4.056501 3.995336 5.913216 5.551855 3.913738 15 S 4.772903 3.178119 6.000962 4.887372 2.735747 16 O 4.930218 2.054396 5.591101 3.867588 1.439292 17 O 4.475923 4.302567 5.722202 5.050967 3.584370 18 H 4.840935 1.806655 4.749552 2.452369 1.108322 19 H 4.489796 2.517394 5.924415 4.939123 2.841310 11 12 13 14 15 11 C 0.000000 12 H 2.755697 0.000000 13 H 4.674673 2.482580 0.000000 14 H 1.102542 2.439579 4.747640 0.000000 15 S 1.848083 4.075757 5.682455 2.452680 0.000000 16 O 2.674000 4.890782 5.970784 3.658635 1.682342 17 O 2.645085 3.868761 5.229839 2.923465 1.457710 18 H 3.901624 5.553998 5.907582 4.990427 3.565196 19 H 1.102726 3.527929 5.399087 1.766321 2.449508 16 17 18 19 16 O 0.000000 17 O 2.638232 0.000000 18 H 2.004895 4.246903 0.000000 19 H 2.887431 3.576046 3.938283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715695 0.8362687 0.6929937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0473873040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 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) = -0.748120912476E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000767614 0.000116917 0.000759324 2 6 -0.000178121 -0.000383998 -0.000528477 3 6 0.000150060 -0.000486536 -0.001113269 4 6 -0.000103403 -0.000375886 -0.000718309 5 6 -0.000530120 -0.000033549 0.000164815 6 6 -0.000972127 0.000189233 0.001086735 7 1 -0.000133402 0.000063524 -0.000188559 8 1 -0.000077474 0.000032064 0.000136078 9 1 -0.000002611 -0.000047877 -0.000075218 10 6 -0.000009554 -0.000181043 -0.001161100 11 6 -0.000225343 -0.000479665 -0.000431456 12 1 -0.000051017 0.000003695 0.000030866 13 1 -0.000101026 0.000061743 0.000180450 14 1 -0.000028139 -0.000045565 -0.000054867 15 16 0.001182004 -0.000168916 0.001133104 16 8 0.001252518 0.000238812 0.001704881 17 8 0.000607973 0.001693277 -0.000737882 18 1 0.000046272 -0.000133254 -0.000168699 19 1 -0.000058878 -0.000062976 -0.000018418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704881 RMS 0.000582645 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015782969 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.69746 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.917422 0.157941 -0.620884 2 6 0 -1.948753 1.155200 -0.486282 3 6 0 -0.740753 0.871228 0.160170 4 6 0 -0.516432 -0.410124 0.705805 5 6 0 -1.495715 -1.404350 0.572850 6 6 0 -2.685862 -1.120501 -0.100182 7 1 0 0.560928 2.236288 1.239946 8 1 0 -3.848081 0.371444 -1.143336 9 1 0 -2.125715 2.145135 -0.904321 10 6 0 0.371067 1.873891 0.210081 11 6 0 0.816338 -0.692021 1.295922 12 1 0 -1.319336 -2.401371 0.971522 13 1 0 -3.435429 -1.900945 -0.226310 14 1 0 0.939175 -1.741904 1.609573 15 16 0 2.027129 -0.289977 -0.039845 16 8 0 1.611400 1.323334 -0.268536 17 8 0 1.680474 -1.154058 -1.161588 18 1 0 0.208760 2.743020 -0.458474 19 1 0 1.027828 -0.074029 2.184628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.420064 1.399215 0.000000 4 C 2.801349 2.433691 1.410638 0.000000 5 C 2.426315 2.806831 2.432802 1.401842 0.000000 6 C 1.399702 2.423060 2.796107 2.420884 1.396421 7 H 4.458826 3.232199 2.173403 2.906803 4.234270 8 H 1.088424 2.157184 3.406523 3.889738 3.410625 9 H 2.157794 1.089056 2.161966 3.422228 3.895867 10 C 3.801203 2.526460 1.497988 2.500024 3.789900 11 C 4.282236 3.772824 2.481575 1.484581 2.525042 12 H 3.411703 3.894940 3.420958 2.163407 1.088164 13 H 2.159405 3.408491 3.885304 3.407629 2.155865 14 H 4.843314 4.596297 3.428030 2.170076 2.667851 15 S 4.998682 4.253878 3.008251 2.653324 3.745351 16 O 4.689618 3.570766 2.433272 2.912367 4.219284 17 O 4.811897 4.354308 3.422158 2.977749 3.627548 18 H 4.059806 2.678956 2.188127 3.438570 4.601037 19 H 4.846618 4.183873 2.849530 2.164397 3.276561 6 7 8 9 10 6 C 0.000000 7 H 4.858561 0.000000 8 H 2.159821 5.347620 0.000000 9 H 3.409514 3.438638 2.483879 0.000000 10 C 4.290392 1.108151 4.678707 2.747614 0.000000 11 C 3.794484 2.939960 5.370079 4.641788 2.821564 12 H 2.157909 5.011520 4.307631 4.983950 4.659949 13 H 1.089427 5.936116 2.484948 4.306485 5.378591 14 H 4.055896 4.013192 5.912916 5.551782 3.918584 15 S 4.785989 3.188985 6.014422 4.891135 2.736299 16 O 4.946426 2.052436 5.610464 3.878867 1.438963 17 O 4.493618 4.302928 5.735191 5.043604 3.572744 18 H 4.840868 1.807049 4.748828 2.450718 1.108465 19 H 4.484077 2.539289 5.920159 4.940762 2.850362 11 12 13 14 15 11 C 0.000000 12 H 2.754672 0.000000 13 H 4.675063 2.482555 0.000000 14 H 1.102597 2.437802 4.746886 0.000000 15 S 1.847140 4.084077 5.698204 2.452003 0.000000 16 O 2.672322 4.899019 5.989010 3.657166 1.681636 17 O 2.645668 3.886491 5.254051 2.928211 1.457777 18 H 3.904685 5.553803 5.907658 4.992482 3.561009 19 H 1.102924 3.520984 5.391745 1.766453 2.448166 16 17 18 19 16 O 0.000000 17 O 2.634347 0.000000 18 H 2.004741 4.224634 0.000000 19 H 2.882914 3.576251 3.948750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784581 0.8330574 0.6907673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9578110720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000212 -0.000073 0.000036 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) = -0.751188253449E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667133 0.000109983 0.000653541 2 6 -0.000161089 -0.000351941 -0.000492172 3 6 0.000123075 -0.000437486 -0.000983364 4 6 -0.000111649 -0.000336441 -0.000627684 5 6 -0.000508955 -0.000000834 0.000208477 6 6 -0.000882622 0.000194032 0.001006925 7 1 -0.000122392 0.000055475 -0.000184805 8 1 -0.000065697 0.000028815 0.000115301 9 1 -0.000001668 -0.000045128 -0.000070319 10 6 -0.000014345 -0.000159455 -0.001046086 11 6 -0.000200849 -0.000465770 -0.000429580 12 1 -0.000050206 0.000007795 0.000036552 13 1 -0.000088895 0.000061352 0.000166311 14 1 -0.000025245 -0.000044354 -0.000057341 15 16 0.001046821 -0.000128621 0.000925239 16 8 0.001057490 0.000224638 0.001623569 17 8 0.000676372 0.001481627 -0.000677440 18 1 0.000046569 -0.000130588 -0.000148163 19 1 -0.000049582 -0.000063098 -0.000018961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623569 RMS 0.000525221 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018057385 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.96315 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.924713 0.158855 -0.614140 2 6 0 -1.950086 1.151873 -0.491546 3 6 0 -0.739498 0.866540 0.149787 4 6 0 -0.517420 -0.413448 0.699283 5 6 0 -1.501235 -1.404479 0.575486 6 6 0 -2.695376 -1.118280 -0.089394 7 1 0 0.545736 2.247202 1.226961 8 1 0 -3.858417 0.374717 -1.130141 9 1 0 -2.125448 2.140445 -0.913545 10 6 0 0.370061 1.872031 0.198916 11 6 0 0.814218 -0.697220 1.291173 12 1 0 -1.326155 -2.400691 0.976765 13 1 0 -3.449716 -1.895616 -0.205723 14 1 0 0.935829 -1.748123 1.602084 15 16 0 2.031337 -0.290321 -0.036138 16 8 0 1.620458 1.324710 -0.255712 17 8 0 1.686242 -1.142627 -1.167397 18 1 0 0.211402 2.732628 -0.481669 19 1 0 1.021897 -0.081949 2.182911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396786 0.000000 3 C 2.420654 1.399373 0.000000 4 C 2.801369 2.433276 1.410543 0.000000 5 C 2.426007 2.806236 2.432897 1.401913 0.000000 6 C 1.399652 2.422969 2.796815 2.421217 1.396405 7 H 4.449141 3.222132 2.172178 2.913383 4.236659 8 H 1.088419 2.157198 3.407016 3.889763 3.410426 9 H 2.157584 1.089087 2.162029 3.421891 3.895298 10 C 3.801522 2.525559 1.498182 2.502280 3.791975 11 C 4.282836 3.773408 2.482366 1.484628 2.524628 12 H 3.411399 3.894347 3.420944 2.163374 1.088171 13 H 2.159463 3.408485 3.886022 3.407964 2.155941 14 H 4.842727 4.595842 3.428170 2.169871 2.666698 15 S 5.009818 4.258996 3.008392 2.655591 3.754264 16 O 4.705982 3.582495 2.437979 2.916115 4.228987 17 O 4.822951 4.352515 3.414079 2.978644 3.642282 18 H 4.059196 2.677856 2.187518 3.438550 4.600691 19 H 4.843264 4.184222 2.852321 2.163455 3.270947 6 7 8 9 10 6 C 0.000000 7 H 4.854283 0.000000 8 H 2.159828 5.334668 0.000000 9 H 3.409301 3.424673 2.483524 0.000000 10 C 4.292085 1.108373 4.678501 2.745393 0.000000 11 C 3.794800 2.957335 5.370784 4.642711 2.826898 12 H 2.157786 5.016920 4.307469 4.983379 4.662441 13 H 1.089409 5.931202 2.485155 4.306331 5.380483 14 H 4.055053 4.031812 5.912385 5.551646 3.923581 15 S 4.798976 3.200227 6.027297 4.894623 2.736943 16 O 4.962085 2.050448 5.628959 3.889728 1.438659 17 O 4.512345 4.304026 5.748648 5.037061 3.561925 18 H 4.840737 1.807439 4.748019 2.449095 1.108601 19 H 4.478333 2.562326 5.916275 4.942960 2.859923 11 12 13 14 15 11 C 0.000000 12 H 2.753518 0.000000 13 H 4.675252 2.482517 0.000000 14 H 1.102656 2.435866 4.745833 0.000000 15 S 1.846267 4.092968 5.713814 2.451346 0.000000 16 O 2.670408 4.907152 6.006634 3.655465 1.680881 17 O 2.646389 3.905726 5.279192 2.932536 1.457828 18 H 3.907713 5.553565 5.907670 4.994392 3.556527 19 H 1.103126 3.513503 5.384262 1.766607 2.446746 16 17 18 19 16 O 0.000000 17 O 2.631207 0.000000 18 H 2.004677 4.202735 0.000000 19 H 2.878167 3.576444 3.959638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851233 0.8298244 0.6885317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8628888012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 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) = -0.753966524773E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000576983 0.000104381 0.000561171 2 6 -0.000143432 -0.000321846 -0.000454020 3 6 0.000102246 -0.000394504 -0.000864071 4 6 -0.000115923 -0.000303575 -0.000546048 5 6 -0.000482621 0.000023736 0.000236447 6 6 -0.000797644 0.000196235 0.000926088 7 1 -0.000110677 0.000047259 -0.000180365 8 1 -0.000055479 0.000026104 0.000097328 9 1 -0.000000623 -0.000042437 -0.000065086 10 6 -0.000013817 -0.000142697 -0.000941965 11 6 -0.000178051 -0.000450909 -0.000418720 12 1 -0.000048572 0.000010968 0.000039823 13 1 -0.000077596 0.000060680 0.000152185 14 1 -0.000022473 -0.000042736 -0.000058836 15 16 0.000927519 -0.000092512 0.000763409 16 8 0.000879734 0.000207526 0.001516346 17 8 0.000709817 0.001304982 -0.000616074 18 1 0.000046461 -0.000127389 -0.000128755 19 1 -0.000041886 -0.000063265 -0.000018858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516346 RMS 0.000472950 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020488888 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.22886 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931735 0.159826 -0.607747 2 6 0 -1.951344 1.148539 -0.496890 3 6 0 -0.738362 0.861863 0.139691 4 6 0 -0.518526 -0.416739 0.693021 5 6 0 -1.507023 -1.404367 0.578650 6 6 0 -2.704870 -1.115827 -0.078446 7 1 0 0.530478 2.258310 1.213557 8 1 0 -3.868160 0.377957 -1.117819 9 1 0 -2.125002 2.135690 -0.922982 10 6 0 0.368947 1.870147 0.187786 11 6 0 0.812143 -0.702772 1.286100 12 1 0 -1.333459 -2.399647 0.982916 13 1 0 -3.463938 -1.889938 -0.184937 14 1 0 0.932519 -1.754857 1.593702 15 16 0 2.035467 -0.290558 -0.032709 16 8 0 1.628966 1.326056 -0.242585 17 8 0 1.692811 -1.131471 -1.173248 18 1 0 0.214171 2.721881 -0.504948 19 1 0 1.016357 -0.090683 2.181074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396785 0.000000 3 C 2.421240 1.399551 0.000000 4 C 2.801429 2.432890 1.410434 0.000000 5 C 2.425705 2.805626 2.432966 1.402005 0.000000 6 C 1.399614 2.422860 2.797498 2.421567 1.396377 7 H 4.439336 3.211956 2.170993 2.920146 4.239071 8 H 1.088415 2.157205 3.407511 3.889825 3.410228 9 H 2.157367 1.089119 2.162101 3.421568 3.894715 10 C 3.801654 2.524529 1.498360 2.504539 3.794006 11 C 4.283382 3.774026 2.483225 1.484668 2.524134 12 H 3.411099 3.893742 3.420908 2.163349 1.088180 13 H 2.159524 3.408460 3.886715 3.408310 2.156005 14 H 4.841988 4.595318 3.428296 2.169635 2.665434 15 S 5.020619 4.263934 3.008642 2.658098 3.763452 16 O 4.721592 3.593718 2.442510 2.919660 4.238404 17 O 4.834632 4.351525 3.407020 2.980572 3.658218 18 H 4.058500 2.676738 2.186904 3.438446 4.600285 19 H 4.840218 4.185023 2.855456 2.162517 3.265115 6 7 8 9 10 6 C 0.000000 7 H 4.849902 0.000000 8 H 2.159845 5.321566 0.000000 9 H 3.409084 3.410485 2.483181 0.000000 10 C 4.293631 1.108589 4.678067 2.743009 0.000000 11 C 3.794994 2.975333 5.371410 4.643677 2.832425 12 H 2.157649 5.022352 4.307306 4.982797 4.664928 13 H 1.089391 5.926138 2.485360 4.306175 5.382208 14 H 4.054015 4.051131 5.911663 5.551441 3.928724 15 S 4.811856 3.211682 6.039635 4.897833 2.737619 16 O 4.977135 2.048445 5.646532 3.900093 1.438369 17 O 4.531934 4.305633 5.762451 5.031170 3.551724 18 H 4.840528 1.807819 4.747107 2.447469 1.108732 19 H 4.472570 2.586492 5.912769 4.945710 2.870051 11 12 13 14 15 11 C 0.000000 12 H 2.752256 0.000000 13 H 4.675273 2.482463 0.000000 14 H 1.102720 2.433817 4.744537 0.000000 15 S 1.845454 4.102366 5.729279 2.450690 0.000000 16 O 2.668375 4.915147 6.023588 3.653631 1.680099 17 O 2.647216 3.926273 5.305100 2.936438 1.457867 18 H 3.910713 5.553282 5.907603 4.996153 3.551749 19 H 1.103329 3.505500 5.376650 1.766779 2.445276 16 17 18 19 16 O 0.000000 17 O 2.628621 0.000000 18 H 2.004697 4.181067 0.000000 19 H 2.873424 3.576633 3.970987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915966 0.8265869 0.6863012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7641323455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 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) = -0.756476311540E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-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 -0.000496800 0.000099200 0.000481371 2 6 -0.000126689 -0.000293247 -0.000414356 3 6 0.000085685 -0.000355587 -0.000755441 4 6 -0.000116984 -0.000275214 -0.000472966 5 6 -0.000451468 0.000041669 0.000250885 6 6 -0.000716710 0.000195508 0.000844922 7 1 -0.000098788 0.000039130 -0.000175466 8 1 -0.000046636 0.000023755 0.000081990 9 1 0.000000274 -0.000039769 -0.000059564 10 6 -0.000009668 -0.000129016 -0.000847570 11 6 -0.000157123 -0.000433238 -0.000400786 12 1 -0.000046158 0.000013335 0.000041052 13 1 -0.000067002 0.000059585 0.000138176 14 1 -0.000019901 -0.000040494 -0.000059236 15 16 0.000820499 -0.000063079 0.000636492 16 8 0.000720753 0.000188900 0.001394463 17 8 0.000716136 0.001155441 -0.000554967 18 1 0.000046087 -0.000123845 -0.000110542 19 1 -0.000035504 -0.000063033 -0.000018458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394463 RMS 0.000424855 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023144690 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.49458 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938502 0.160865 -0.601669 2 6 0 -1.952524 1.145205 -0.502275 3 6 0 -0.737326 0.857187 0.129884 4 6 0 -0.519733 -0.420014 0.687012 5 6 0 -1.513032 -1.404041 0.582270 6 6 0 -2.714318 -1.113152 -0.067386 7 1 0 0.515249 2.269577 1.199688 8 1 0 -3.877360 0.381191 -1.106288 9 1 0 -2.124380 2.130885 -0.932565 10 6 0 0.367759 1.868217 0.176656 11 6 0 0.810115 -0.708669 1.280752 12 1 0 -1.341169 -2.398280 0.989835 13 1 0 -3.478059 -1.883926 -0.164038 14 1 0 0.929249 -1.762095 1.584475 15 16 0 2.039529 -0.290694 -0.029489 16 8 0 1.636919 1.327349 -0.229285 17 8 0 1.700064 -1.120503 -1.179119 18 1 0 0.217077 2.710762 -0.528315 19 1 0 1.011160 -0.100234 2.179179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.421820 1.399745 0.000000 4 C 2.801529 2.432531 1.410312 0.000000 5 C 2.425409 2.805005 2.433008 1.402114 0.000000 6 C 1.399584 2.422734 2.798152 2.421934 1.396338 7 H 4.429442 3.201687 2.169855 2.927102 4.241533 8 H 1.088411 2.157208 3.408007 3.889925 3.410034 9 H 2.157143 1.089151 2.162181 3.421259 3.894121 10 C 3.801606 2.523372 1.498526 2.506812 3.795994 11 C 4.283892 3.774680 2.484145 1.484704 2.523575 12 H 3.410804 3.893127 3.420850 2.163331 1.088190 13 H 2.159585 3.408416 3.887378 3.408668 2.156061 14 H 4.841125 4.594729 3.428402 2.169370 2.664085 15 S 5.031112 4.268702 3.008978 2.660811 3.772860 16 O 4.736437 3.604414 2.446853 2.923016 4.247505 17 O 4.846818 4.351201 3.400826 2.983393 3.675170 18 H 4.057713 2.675596 2.186287 3.438265 4.599813 19 H 4.837471 4.186256 2.858928 2.161586 3.259076 6 7 8 9 10 6 C 0.000000 7 H 4.845456 0.000000 8 H 2.159871 5.308347 0.000000 9 H 3.408862 3.396084 2.482851 0.000000 10 C 4.295034 1.108800 4.677417 2.740461 0.000000 11 C 3.795091 2.993905 5.371981 4.644686 2.838142 12 H 2.157501 5.027845 4.307140 4.982207 4.667408 13 H 1.089373 5.920967 2.485564 4.306017 5.383769 14 H 4.052820 4.071097 5.910784 5.551165 3.934004 15 S 4.824617 3.223243 6.051488 4.900789 2.738286 16 O 4.991545 2.046437 5.663181 3.909942 1.438087 17 O 4.552227 4.307569 5.776509 5.025802 3.541978 18 H 4.840233 1.808188 4.746090 2.445833 1.108860 19 H 4.466794 2.611769 5.909627 4.948986 2.880775 11 12 13 14 15 11 C 0.000000 12 H 2.750899 0.000000 13 H 4.675156 2.482395 0.000000 14 H 1.102790 2.431692 4.743048 0.000000 15 S 1.844693 4.112184 5.744586 2.450024 0.000000 16 O 2.666306 4.922964 6.039830 3.651737 1.679308 17 O 2.648128 3.947934 5.331620 2.939940 1.457899 18 H 3.913684 5.552947 5.907443 4.997750 3.546673 19 H 1.103532 3.497000 5.368921 1.766965 2.443774 16 17 18 19 16 O 0.000000 17 O 2.626433 0.000000 18 H 2.004794 4.159493 0.000000 19 H 2.868845 3.576829 3.982811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979075 0.8233591 0.6840861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6627977710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 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) = -0.758735291303E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425865 0.000094178 0.000412960 2 6 -0.000112038 -0.000265892 -0.000373679 3 6 0.000072263 -0.000319512 -0.000657075 4 6 -0.000115280 -0.000249600 -0.000408018 5 6 -0.000416441 0.000054122 0.000253808 6 6 -0.000639366 0.000191523 0.000764324 7 1 -0.000087116 0.000031249 -0.000170445 8 1 -0.000039006 0.000021645 0.000069052 9 1 0.000000872 -0.000037087 -0.000053811 10 6 -0.000003161 -0.000117005 -0.000762004 11 6 -0.000138023 -0.000411961 -0.000377606 12 1 -0.000043055 0.000014994 0.000040602 13 1 -0.000057045 0.000057984 0.000124391 14 1 -0.000017558 -0.000037567 -0.000058571 15 16 0.000723296 -0.000040918 0.000535368 16 8 0.000580710 0.000170082 0.001266901 17 8 0.000701414 0.001026148 -0.000494708 18 1 0.000045585 -0.000120210 -0.000093499 19 1 -0.000030185 -0.000062171 -0.000017990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266901 RMS 0.000380287 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026146262 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.76031 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945033 0.161974 -0.595863 2 6 0 -1.953636 1.141881 -0.507658 3 6 0 -0.736374 0.852511 0.120362 4 6 0 -0.521024 -0.423280 0.681240 5 6 0 -1.519209 -1.403526 0.586268 6 6 0 -2.723693 -1.110273 -0.056262 7 1 0 0.500111 2.281003 1.185293 8 1 0 -3.886074 0.384438 -1.095446 9 1 0 -2.123612 2.126048 -0.942217 10 6 0 0.366527 1.866228 0.165482 11 6 0 0.808132 -0.714890 1.275170 12 1 0 -1.349200 -2.396635 0.997380 13 1 0 -3.492038 -1.877604 -0.143114 14 1 0 0.926019 -1.769802 1.574463 15 16 0 2.043526 -0.290741 -0.026422 16 8 0 1.644326 1.328573 -0.215894 17 8 0 1.707895 -1.109657 -1.184988 18 1 0 0.220136 2.699239 -0.551811 19 1 0 1.006262 -0.110573 2.177265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396734 0.000000 3 C 2.422394 1.399953 0.000000 4 C 2.801667 2.432197 1.410178 0.000000 5 C 2.425119 2.804371 2.433023 1.402239 0.000000 6 C 1.399562 2.422590 2.798777 2.422317 1.396289 7 H 4.419481 3.191325 2.168770 2.934269 4.244083 8 H 1.088407 2.157205 3.408503 3.890062 3.409843 9 H 2.156915 1.089183 2.162268 3.420962 3.893516 10 C 3.801389 2.522093 1.498683 2.509104 3.797941 11 C 4.284379 3.775372 2.485121 1.484737 2.522958 12 H 3.410512 3.892502 3.420770 2.163319 1.088201 13 H 2.159647 3.408352 3.888011 3.409039 2.156109 14 H 4.840157 4.594076 3.428482 2.169079 2.662673 15 S 5.041323 4.273324 3.009388 2.663695 3.782428 16 O 4.750531 3.614597 2.451007 2.926189 4.256264 17 O 4.859409 4.351437 3.395363 2.986972 3.692953 18 H 4.056840 2.674434 2.185666 3.438002 4.599264 19 H 4.835003 4.187893 2.862719 2.160666 3.252845 6 7 8 9 10 6 C 0.000000 7 H 4.840984 0.000000 8 H 2.159906 5.295030 0.000000 9 H 3.408635 3.381454 2.482531 0.000000 10 C 4.296300 1.109007 4.676565 2.737754 0.000000 11 C 3.795105 3.013027 5.372514 4.645736 2.844045 12 H 2.157341 5.033444 4.306973 4.981608 4.669880 13 H 1.089355 5.915736 2.485766 4.305855 5.385169 14 H 4.051499 4.091684 5.909772 5.550818 3.939413 15 S 4.837241 3.234850 6.062907 4.903529 2.738918 16 O 5.005301 2.044427 5.678937 3.919295 1.437808 17 O 4.573073 4.309705 5.790753 5.020874 3.532553 18 H 4.839843 1.808546 4.744977 2.444201 1.108985 19 H 4.461009 2.638150 5.906828 4.952752 2.892106 11 12 13 14 15 11 C 0.000000 12 H 2.749457 0.000000 13 H 4.674922 2.482313 0.000000 14 H 1.102866 2.429520 4.741406 0.000000 15 S 1.843975 4.122324 5.759707 2.449342 0.000000 16 O 2.664251 4.930559 6.055337 3.649832 1.678523 17 O 2.649111 3.970500 5.358596 2.943075 1.457925 18 H 3.916616 5.552544 5.907179 4.999165 3.541295 19 H 1.103735 3.488038 5.361088 1.767159 2.442256 16 17 18 19 16 O 0.000000 17 O 2.624528 0.000000 18 H 2.004965 4.137877 0.000000 19 H 2.864521 3.577038 3.995109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040822 0.8201537 0.6818933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5599296796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760759236928E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000363404 0.000089053 0.000354675 2 6 -0.000099831 -0.000239573 -0.000332486 3 6 0.000061147 -0.000285388 -0.000568482 4 6 -0.000111260 -0.000225766 -0.000350675 5 6 -0.000378407 0.000062084 0.000247251 6 6 -0.000565527 0.000184354 0.000685056 7 1 -0.000075920 0.000023677 -0.000165694 8 1 -0.000032431 0.000019701 0.000058243 9 1 0.000001114 -0.000034356 -0.000047907 10 6 0.000004888 -0.000105651 -0.000684546 11 6 -0.000120599 -0.000387011 -0.000350745 12 1 -0.000039385 0.000016021 0.000038811 13 1 -0.000047707 0.000055839 0.000110944 14 1 -0.000015442 -0.000034002 -0.000056945 15 16 0.000634274 -0.000025527 0.000453039 16 8 0.000458701 0.000152162 0.001140257 17 8 0.000670428 0.000911759 -0.000435710 18 1 0.000045089 -0.000116780 -0.000077506 19 1 -0.000025727 -0.000060595 -0.000017580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140257 RMS 0.000338817 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029672960 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.02604 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951352 0.163159 -0.590277 2 6 0 -1.954699 1.138577 -0.512991 3 6 0 -0.735498 0.847837 0.111112 4 6 0 -0.522380 -0.426538 0.675684 5 6 0 -1.525497 -1.402847 0.590562 6 6 0 -2.732965 -1.107211 -0.045118 7 1 0 0.485091 2.292626 1.170289 8 1 0 -3.894364 0.387712 -1.085179 9 1 0 -2.122743 2.121204 -0.951849 10 6 0 0.365275 1.864175 0.154207 11 6 0 0.806193 -0.721408 1.269390 12 1 0 -1.357454 -2.394752 1.005403 13 1 0 -3.505826 -1.871013 -0.122250 14 1 0 0.922826 -1.777935 1.563739 15 16 0 2.047462 -0.290715 -0.023467 16 8 0 1.651215 1.329715 -0.202452 17 8 0 1.716199 -1.098890 -1.190829 18 1 0 0.223372 2.687267 -0.575523 19 1 0 1.001624 -0.121653 2.175355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396686 0.000000 3 C 2.422962 1.400174 0.000000 4 C 2.801839 2.431886 1.410033 0.000000 5 C 2.424833 2.803726 2.433013 1.402379 0.000000 6 C 1.399547 2.422430 2.799375 2.422717 1.396233 7 H 4.409464 3.180855 2.167743 2.941681 4.246772 8 H 1.088404 2.157197 3.408998 3.890234 3.409654 9 H 2.156680 1.089216 2.162360 3.420674 3.892900 10 C 3.801017 2.520700 1.498833 2.511421 3.799849 11 C 4.284853 3.776102 2.486151 1.484770 2.522289 12 H 3.410222 3.891868 3.420668 2.163315 1.088213 13 H 2.159709 3.408270 3.888614 3.409421 2.156150 14 H 4.839100 4.593365 3.428534 2.168764 2.661213 15 S 5.051280 4.277828 3.009864 2.666712 3.792085 16 O 4.763915 3.624305 2.454980 2.929174 4.264653 17 O 4.872316 4.352151 3.390519 2.991181 3.711380 18 H 4.055886 2.673265 2.185040 3.437651 4.598622 19 H 4.832790 4.189896 2.866811 2.159759 3.246439 6 7 8 9 10 6 C 0.000000 7 H 4.836527 0.000000 8 H 2.159947 5.281616 0.000000 9 H 3.408401 3.366550 2.482219 0.000000 10 C 4.297436 1.109211 4.675526 2.734897 0.000000 11 C 3.795051 3.032710 5.373023 4.646828 2.850137 12 H 2.157171 5.039214 4.306803 4.981000 4.672343 13 H 1.089338 5.910496 2.485967 4.305688 5.386416 14 H 4.050074 4.112892 5.908648 5.550402 3.944947 15 S 4.849703 3.246492 6.073945 4.906105 2.739502 16 O 5.018406 2.042415 5.693858 3.928207 1.437530 17 O 4.594321 4.311947 5.805133 5.016332 3.523332 18 H 4.839351 1.808894 4.743780 2.442602 1.109109 19 H 4.455219 2.665653 5.904341 4.956963 2.904048 11 12 13 14 15 11 C 0.000000 12 H 2.747933 0.000000 13 H 4.674586 2.482218 0.000000 14 H 1.102948 2.427320 4.739640 0.000000 15 S 1.843292 4.132675 5.774609 2.448643 0.000000 16 O 2.662233 4.937880 6.070104 3.647940 1.677750 17 O 2.650147 3.993750 5.385868 2.945877 1.457949 18 H 3.919496 5.552050 5.906800 5.000370 3.535597 19 H 1.103936 3.478652 5.353163 1.767358 2.440733 16 17 18 19 16 O 0.000000 17 O 2.622830 0.000000 18 H 2.005209 4.116080 0.000000 19 H 2.860490 3.577263 4.007872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101429 0.8169825 0.6797277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4564222175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 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) = -0.762562710418E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308559 0.000083783 0.000305209 2 6 -0.000090018 -0.000214212 -0.000291367 3 6 0.000051842 -0.000252728 -0.000489014 4 6 -0.000105308 -0.000203145 -0.000300314 5 6 -0.000338401 0.000066338 0.000233159 6 6 -0.000495246 0.000174233 0.000607888 7 1 -0.000065336 0.000016374 -0.000161618 8 1 -0.000026765 0.000017884 0.000049284 9 1 0.000001013 -0.000031556 -0.000041954 10 6 0.000014008 -0.000094323 -0.000614555 11 6 -0.000104698 -0.000358797 -0.000321468 12 1 -0.000035296 0.000016478 0.000035998 13 1 -0.000039001 0.000053154 0.000097945 14 1 -0.000013533 -0.000029911 -0.000054491 15 16 0.000552390 -0.000015871 0.000384459 16 8 0.000353106 0.000135931 0.001018919 17 8 0.000627039 0.000808539 -0.000378442 18 1 0.000044730 -0.000113860 -0.000062354 19 1 -0.000021968 -0.000058313 -0.000017284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018919 RMS 0.000300180 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033997190 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.29178 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957484 0.164418 -0.584857 2 6 0 -1.955741 1.135310 -0.518223 3 6 0 -0.734689 0.843177 0.102120 4 6 0 -0.523782 -0.429783 0.670316 5 6 0 -1.531838 -1.402028 0.595069 6 6 0 -2.742101 -1.103995 -0.034001 7 1 0 0.470198 2.304520 1.154565 8 1 0 -3.902295 0.391026 -1.075367 9 1 0 -2.121832 2.116381 -0.961367 10 6 0 0.364023 1.862056 0.142760 11 6 0 0.804297 -0.728188 1.263443 12 1 0 -1.365829 -2.392673 1.013755 13 1 0 -3.519368 -1.864200 -0.101533 14 1 0 0.919665 -1.786438 1.552379 15 16 0 2.051336 -0.290634 -0.020590 16 8 0 1.657618 1.330769 -0.188962 17 8 0 1.724873 -1.088171 -1.196619 18 1 0 0.226820 2.674776 -0.599574 19 1 0 0.997213 -0.133409 2.173462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396625 0.000000 3 C 2.423524 1.400405 0.000000 4 C 2.802043 2.431594 1.409878 0.000000 5 C 2.424551 2.803069 2.432979 1.402533 0.000000 6 C 1.399537 2.422255 2.799948 2.423131 1.396170 7 H 4.399390 3.170245 2.166776 2.949390 4.249668 8 H 1.088402 2.157184 3.409493 3.890436 3.409467 9 H 2.156439 1.089248 2.162456 3.420395 3.892272 10 C 3.800501 2.519199 1.498978 2.513770 3.801725 11 C 4.285319 3.776873 2.487235 1.484803 2.521569 12 H 3.409934 3.891224 3.420547 2.163315 1.088226 13 H 2.159770 3.408170 3.889190 3.409815 2.156185 14 H 4.837965 4.592599 3.428558 2.168429 2.659714 15 S 5.061004 4.282245 3.010403 2.669822 3.801759 16 O 4.776639 3.633590 2.458782 2.931963 4.272647 17 O 4.885459 4.353276 3.386189 2.995893 3.730257 18 H 4.054862 2.672105 2.184406 3.437195 4.597866 19 H 4.830803 4.192226 2.871178 2.158868 3.239880 6 7 8 9 10 6 C 0.000000 7 H 4.832135 0.000000 8 H 2.159995 5.268088 0.000000 9 H 3.408161 3.351296 2.481914 0.000000 10 C 4.298454 1.109413 4.674317 2.731895 0.000000 11 C 3.794935 3.052997 5.373517 4.647965 2.856420 12 H 2.156991 5.045240 4.306632 4.980383 4.674798 13 H 1.089319 5.905307 2.486167 4.305513 5.387522 14 H 4.048563 4.134756 5.907427 5.549920 3.950604 15 S 4.861973 3.258192 6.084648 4.908576 2.740034 16 O 5.030866 2.040397 5.708018 3.936754 1.437252 17 O 4.615820 4.314236 5.819601 5.012149 3.514213 18 H 4.838747 1.809234 4.742519 2.441078 1.109233 19 H 4.449427 2.694326 5.902127 4.961567 2.916601 11 12 13 14 15 11 C 0.000000 12 H 2.746325 0.000000 13 H 4.674160 2.482113 0.000000 14 H 1.103035 2.425102 4.737773 0.000000 15 S 1.842635 4.143121 5.789250 2.447925 0.000000 16 O 2.660252 4.944874 6.084132 3.646069 1.676995 17 O 2.651217 4.017452 5.413271 2.948376 1.457973 18 H 3.922305 5.551432 5.906291 5.001336 3.529552 19 H 1.104134 3.468885 5.345162 1.767559 2.439213 16 17 18 19 16 O 0.000000 17 O 2.621291 0.000000 18 H 2.005527 4.093947 0.000000 19 H 2.856746 3.577500 4.021086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161085 0.8138575 0.6775928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3530842495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 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) = -0.764159605554E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-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 -0.000260473 0.000078407 0.000263260 2 6 -0.000082238 -0.000189828 -0.000250964 3 6 0.000044062 -0.000221303 -0.000417979 4 6 -0.000097812 -0.000181487 -0.000256240 5 6 -0.000297514 0.000067540 0.000213427 6 6 -0.000428742 0.000161552 0.000533584 7 1 -0.000055401 0.000009200 -0.000158607 8 1 -0.000021870 0.000016179 0.000041897 9 1 0.000000628 -0.000028679 -0.000036067 10 6 0.000023980 -0.000082696 -0.000551403 11 6 -0.000090185 -0.000328032 -0.000290784 12 1 -0.000030951 0.000016421 0.000032460 13 1 -0.000030967 0.000049964 0.000085505 14 1 -0.000011806 -0.000025447 -0.000051359 15 16 0.000477029 -0.000010761 0.000326189 16 8 0.000261906 0.000121931 0.000905453 17 8 0.000574517 0.000714189 -0.000323517 18 1 0.000044621 -0.000111752 -0.000047750 19 1 -0.000018785 -0.000055397 -0.000017106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905453 RMS 0.000264241 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039448751 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.55753 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963453 0.165755 -0.579547 2 6 0 -1.956790 1.132098 -0.523300 3 6 0 -0.733941 0.838540 0.093369 4 6 0 -0.525208 -0.433005 0.665112 5 6 0 -1.538169 -1.401095 0.599705 6 6 0 -2.751065 -1.100656 -0.022960 7 1 0 0.455423 2.316787 1.137982 8 1 0 -3.909930 0.394388 -1.065882 9 1 0 -2.120942 2.111613 -0.970667 10 6 0 0.362790 1.859875 0.131060 11 6 0 0.802446 -0.735192 1.257363 12 1 0 -1.374217 -2.390443 1.022286 13 1 0 -3.532605 -1.857225 -0.081055 14 1 0 0.916531 -1.795252 1.540464 15 16 0 2.055145 -0.290516 -0.017766 16 8 0 1.663574 1.331729 -0.175402 17 8 0 1.733813 -1.077484 -1.202329 18 1 0 0.230524 2.661675 -0.624122 19 1 0 0.993002 -0.145766 2.171592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396551 0.000000 3 C 2.424083 1.400648 0.000000 4 C 2.802272 2.431317 1.409712 0.000000 5 C 2.424270 2.802400 2.432925 1.402699 0.000000 6 C 1.399533 2.422066 2.800500 2.423559 1.396098 7 H 4.389255 3.159449 2.165875 2.957465 4.252857 8 H 1.088399 2.157166 3.409990 3.890664 3.409279 9 H 2.156192 1.089281 2.162558 3.420121 3.891633 10 C 3.799855 2.517597 1.499121 2.516158 3.803576 11 C 4.285783 3.777687 2.488373 1.484838 2.520798 12 H 3.409646 3.890569 3.420406 2.163320 1.088240 13 H 2.159832 3.408053 3.889742 3.410220 2.156215 14 H 4.836762 4.591783 3.428557 2.168079 2.658184 15 S 5.070514 4.286609 3.011000 2.672985 3.811373 16 O 4.788759 3.642516 2.462428 2.934539 4.280219 17 O 4.898755 4.354754 3.382276 3.000977 3.749388 18 H 4.053775 2.670976 2.183759 3.436612 4.596969 19 H 4.829010 4.194836 2.875796 2.157996 3.233188 6 7 8 9 10 6 C 0.000000 7 H 4.827864 0.000000 8 H 2.160049 5.254421 0.000000 9 H 3.407914 3.335589 2.481613 0.000000 10 C 4.299367 1.109613 4.672949 2.728754 0.000000 11 C 3.794764 3.073963 5.374003 4.649152 2.862905 12 H 2.156803 5.051632 4.306457 4.979756 4.677251 13 H 1.089301 5.900237 2.486367 4.305331 5.388499 14 H 4.046976 4.157340 5.906123 5.549380 3.956387 15 S 4.874014 3.269999 6.095060 4.911003 2.740510 16 O 5.042695 2.038367 5.721495 3.945026 1.436975 17 O 4.637410 4.316527 5.834111 5.008308 3.505097 18 H 4.838016 1.809568 4.741212 2.439683 1.109359 19 H 4.443636 2.724244 5.900147 4.966508 2.929767 11 12 13 14 15 11 C 0.000000 12 H 2.744628 0.000000 13 H 4.673649 2.481999 0.000000 14 H 1.103127 2.422868 4.735818 0.000000 15 S 1.841995 4.153545 5.803579 2.447194 0.000000 16 O 2.658293 4.951485 6.097426 3.644212 1.676263 17 O 2.652300 4.041364 5.440625 2.950602 1.458000 18 H 3.925020 5.550653 5.905634 5.002023 3.523115 19 H 1.104331 3.458786 5.337099 1.767759 2.437702 16 17 18 19 16 O 0.000000 17 O 2.619890 0.000000 18 H 2.005926 4.071304 0.000000 19 H 2.853251 3.577742 4.034738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219942 0.8107914 0.6754922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2507009952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 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) = -0.765563628917E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 -0.000218362 0.000072963 0.000227591 2 6 -0.000075922 -0.000166519 -0.000211968 3 6 0.000037623 -0.000191039 -0.000354720 4 6 -0.000089183 -0.000160792 -0.000217731 5 6 -0.000256842 0.000066286 0.000189916 6 6 -0.000366373 0.000146859 0.000462884 7 1 -0.000046081 0.000001936 -0.000157016 8 1 -0.000017624 0.000014579 0.000035818 9 1 0.000000047 -0.000025740 -0.000030372 10 6 0.000034738 -0.000070685 -0.000494427 11 6 -0.000076975 -0.000295611 -0.000259522 12 1 -0.000026521 0.000015907 0.000028478 13 1 -0.000023668 0.000046328 0.000073742 14 1 -0.000010236 -0.000020781 -0.000047700 15 16 0.000407863 -0.000009036 0.000275952 16 8 0.000182930 0.000110501 0.000801069 17 8 0.000515806 0.000627548 -0.000271645 18 1 0.000044860 -0.000110743 -0.000033328 19 1 -0.000016079 -0.000051960 -0.000017020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801069 RMS 0.000230984 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 = 0.000000060 at pt 43 Maximum DWI gradient std dev = 0.046608213 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.82327 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969277 0.167167 -0.574291 2 6 0 -1.957875 1.128963 -0.528164 3 6 0 -0.733247 0.833944 0.084846 4 6 0 -0.526635 -0.436194 0.660047 5 6 0 -1.544427 -1.400074 0.604384 6 6 0 -2.759816 -1.097231 -0.012046 7 1 0 0.440754 2.329554 1.120365 8 1 0 -3.917322 0.397809 -1.056601 9 1 0 -2.120141 2.106943 -0.979637 10 6 0 0.361597 1.857634 0.119012 11 6 0 0.800643 -0.742378 1.251182 12 1 0 -1.382512 -2.388109 1.030844 13 1 0 -3.545470 -1.850155 -0.060914 14 1 0 0.913420 -1.804313 1.528086 15 16 0 2.058884 -0.290378 -0.014975 16 8 0 1.669121 1.332593 -0.161729 17 8 0 1.742904 -1.066816 -1.207935 18 1 0 0.234541 2.647846 -0.649353 19 1 0 0.988964 -0.158642 2.169747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396465 0.000000 3 C 2.424641 1.400903 0.000000 4 C 2.802523 2.431051 1.409538 0.000000 5 C 2.423988 2.801719 2.432852 1.402877 0.000000 6 C 1.399534 2.421864 2.801037 2.424000 1.396019 7 H 4.379051 3.148410 2.165047 2.965990 4.256443 8 H 1.088397 2.157143 3.410491 3.890913 3.409089 9 H 2.155938 1.089313 2.162666 3.419849 3.890981 10 C 3.799088 2.515899 1.499264 2.518595 3.805414 11 C 4.286248 3.778545 2.489568 1.484875 2.519973 12 H 3.409358 3.889903 3.420247 2.163328 1.088255 13 H 2.159894 3.407920 3.890273 3.410636 2.156239 14 H 4.835500 4.590926 3.428535 2.167717 2.656623 15 S 5.079822 4.290949 3.011655 2.676159 3.820849 16 O 4.800329 3.651141 2.465932 2.936880 4.287340 17 O 4.912115 4.356523 3.378683 3.006301 3.768568 18 H 4.052636 2.669903 2.183095 3.435873 4.595894 19 H 4.827377 4.197679 2.880635 2.157144 3.226389 6 7 8 9 10 6 C 0.000000 7 H 4.823781 0.000000 8 H 2.160107 5.240577 0.000000 9 H 3.407660 3.319299 2.481315 0.000000 10 C 4.300189 1.109812 4.671435 2.725474 0.000000 11 C 3.794540 3.095707 5.374484 4.650393 2.869605 12 H 2.156607 5.058524 4.306278 4.979119 4.679711 13 H 1.089281 5.895368 2.486565 4.305140 5.389364 14 H 4.045322 4.180730 5.904745 5.548791 3.962304 15 S 4.885785 3.281980 6.105214 4.913448 2.740930 16 O 5.053902 2.036316 5.734367 3.953112 1.436698 17 O 4.658923 4.318786 5.848606 5.004796 3.495884 18 H 4.837142 1.809899 4.739883 2.438482 1.109488 19 H 4.437851 2.755514 5.898357 4.971723 2.943548 11 12 13 14 15 11 C 0.000000 12 H 2.742835 0.000000 13 H 4.673057 2.481878 0.000000 14 H 1.103222 2.420614 4.733785 0.000000 15 S 1.841366 4.163823 5.817542 2.446451 0.000000 16 O 2.656327 4.957652 6.109992 3.642353 1.675556 17 O 2.653370 4.065240 5.467740 2.952585 1.458030 18 H 3.927611 5.549664 5.904808 5.002383 3.516224 19 H 1.104525 3.448409 5.328992 1.767956 2.436205 16 17 18 19 16 O 0.000000 17 O 2.618617 0.000000 18 H 2.006412 4.047949 0.000000 19 H 2.849943 3.577980 4.048809 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278116 0.8077980 0.6734306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1500894487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 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) = -0.766788746506E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-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 -0.000181501 0.000067601 0.000197028 2 6 -0.000070556 -0.000144484 -0.000175147 3 6 0.000032474 -0.000162062 -0.000298599 4 6 -0.000079783 -0.000141072 -0.000184113 5 6 -0.000217599 0.000063104 0.000164390 6 6 -0.000308548 0.000130727 0.000396623 7 1 -0.000037298 -0.000005703 -0.000157155 8 1 -0.000013921 0.000013080 0.000030798 9 1 -0.000000628 -0.000022773 -0.000025001 10 6 0.000046250 -0.000058355 -0.000442934 11 6 -0.000065018 -0.000262534 -0.000228427 12 1 -0.000022177 0.000015003 0.000024321 13 1 -0.000017179 0.000042330 0.000062771 14 1 -0.000008802 -0.000016092 -0.000043677 15 16 0.000344814 -0.000009650 0.000232316 16 8 0.000114066 0.000101901 0.000706088 17 8 0.000453658 0.000548204 -0.000223638 18 1 0.000045522 -0.000111088 -0.000018660 19 1 -0.000013774 -0.000048136 -0.000016984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706088 RMS 0.000200504 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056158325 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.08902 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974971 0.168655 -0.569037 2 6 0 -1.959021 1.125927 -0.532754 3 6 0 -0.732600 0.829405 0.076541 4 6 0 -0.528039 -0.439335 0.655100 5 6 0 -1.550549 -1.398994 0.609025 6 6 0 -2.768311 -1.093762 -0.001314 7 1 0 0.426178 2.342960 1.101518 8 1 0 -3.924519 0.401294 -1.047412 9 1 0 -2.119491 2.102412 -0.988165 10 6 0 0.360469 1.855336 0.106516 11 6 0 0.798891 -0.749705 1.244935 12 1 0 -1.390608 -2.385720 1.039287 13 1 0 -3.557894 -1.843065 -0.041216 14 1 0 0.910331 -1.813554 1.515343 15 16 0 2.062545 -0.290240 -0.012200 16 8 0 1.674291 1.333356 -0.147890 17 8 0 1.752028 -1.056154 -1.213415 18 1 0 0.238939 2.633150 -0.675464 19 1 0 0.985082 -0.171944 2.167933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396367 0.000000 3 C 2.425199 1.401169 0.000000 4 C 2.802792 2.430793 1.409353 0.000000 5 C 2.423702 2.801024 2.432764 1.403066 0.000000 6 C 1.399540 2.421652 2.801562 2.424453 1.395932 7 H 4.368773 3.137067 2.164300 2.975060 4.260542 8 H 1.088395 2.157116 3.410996 3.891180 3.408894 9 H 2.155675 1.089345 2.162779 3.419578 3.890316 10 C 3.798214 2.514108 1.499411 2.521092 3.807252 11 C 4.286713 3.779451 2.490822 1.484916 2.519092 12 H 3.409068 3.889225 3.420070 2.163340 1.088271 13 H 2.159956 3.407774 3.890790 3.411061 2.156258 14 H 4.834187 4.590036 3.428499 2.167349 2.655033 15 S 5.088932 4.295289 3.012361 2.679300 3.830105 16 O 4.811396 3.659522 2.469304 2.938960 4.293979 17 O 4.925434 4.358516 3.375306 3.011730 3.787590 18 H 4.051455 2.668917 2.182406 3.434941 4.594602 19 H 4.825871 4.200705 2.885663 2.156315 3.219513 6 7 8 9 10 6 C 0.000000 7 H 4.819964 0.000000 8 H 2.160169 5.226522 0.000000 9 H 3.407399 3.302282 2.481016 0.000000 10 C 4.300938 1.110011 4.669787 2.722053 0.000000 11 C 3.794263 3.118342 5.374965 4.651694 2.876534 12 H 2.156403 5.066063 4.306096 4.978470 4.682188 13 H 1.089261 5.890796 2.486764 4.304940 5.390136 14 H 4.043606 4.205028 5.903307 5.548167 3.968362 15 S 4.897238 3.294208 6.115130 4.915966 2.741287 16 O 5.064494 2.034233 5.746699 3.961097 1.436424 17 O 4.680178 4.320968 5.863011 5.001593 3.486464 18 H 4.836104 1.810230 4.738556 2.437551 1.109620 19 H 4.432080 2.788253 5.896713 4.977150 2.957946 11 12 13 14 15 11 C 0.000000 12 H 2.740938 0.000000 13 H 4.672386 2.481751 0.000000 14 H 1.103320 2.418330 4.731678 0.000000 15 S 1.840739 4.173838 5.831076 2.445704 0.000000 16 O 2.654323 4.963318 6.121829 3.640470 1.674879 17 O 2.654405 4.088835 5.494410 2.954357 1.458068 18 H 3.930036 5.548410 5.903788 5.002357 3.508799 19 H 1.104717 3.437811 5.320866 1.768147 2.434728 16 17 18 19 16 O 0.000000 17 O 2.617469 0.000000 18 H 2.006996 4.023654 0.000000 19 H 2.846748 3.578204 4.063273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335682 0.8048926 0.6714142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0521355482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 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) = -0.767849578510E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-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 -0.000149365 0.000062288 0.000170574 2 6 -0.000065487 -0.000123937 -0.000141237 3 6 0.000028518 -0.000134461 -0.000249185 4 6 -0.000070049 -0.000122575 -0.000154779 5 6 -0.000180799 0.000058555 0.000138570 6 6 -0.000255847 0.000113935 0.000335576 7 1 -0.000028951 -0.000014046 -0.000159267 8 1 -0.000010679 0.000011678 0.000026618 9 1 -0.000001295 -0.000019827 -0.000020080 10 6 0.000058471 -0.000045856 -0.000396242 11 6 -0.000054297 -0.000229836 -0.000198236 12 1 -0.000018082 0.000013796 0.000020234 13 1 -0.000011583 0.000038078 0.000052716 14 1 -0.000007489 -0.000011561 -0.000039455 15 16 0.000287911 -0.000011692 0.000194264 16 8 0.000053407 0.000096257 0.000620353 17 8 0.000390777 0.000476280 -0.000180180 18 1 0.000046646 -0.000112993 -0.000003295 19 1 -0.000011808 -0.000044082 -0.000016949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620353 RMS 0.000173001 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069104403 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.35476 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980538 0.170214 -0.563746 2 6 0 -1.960248 1.123017 -0.537013 3 6 0 -0.731991 0.824941 0.068451 4 6 0 -0.529398 -0.442414 0.650259 5 6 0 -1.556473 -1.397883 0.613554 6 6 0 -2.776503 -1.090289 0.009180 7 1 0 0.411697 2.357135 1.081227 8 1 0 -3.931548 0.404846 -1.038223 9 1 0 -2.119043 2.098068 -0.996141 10 6 0 0.359435 1.852977 0.093474 11 6 0 0.797195 -0.757126 1.238664 12 1 0 -1.398407 -2.383324 1.047483 13 1 0 -3.569804 -1.836037 -0.022073 14 1 0 0.907265 -1.822909 1.502340 15 16 0 2.066118 -0.290119 -0.009427 16 8 0 1.679112 1.334019 -0.133830 17 8 0 1.761056 -1.045485 -1.218749 18 1 0 0.243796 2.617428 -0.702644 19 1 0 0.981340 -0.185576 2.166155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396259 0.000000 3 C 2.425759 1.401446 0.000000 4 C 2.803072 2.430539 1.409160 0.000000 5 C 2.423412 2.800317 2.432664 1.403265 0.000000 6 C 1.399551 2.421430 2.802080 2.424914 1.395835 7 H 4.358420 3.125360 2.163644 2.984772 4.265275 8 H 1.088393 2.157082 3.411506 3.891459 3.408692 9 H 2.155402 1.089376 2.162897 3.419306 3.889637 10 C 3.797242 2.512227 1.499564 2.523658 3.809104 11 C 4.287180 3.780404 2.492136 1.484962 2.518151 12 H 3.408776 3.888536 3.419880 2.163353 1.088289 13 H 2.160020 3.407614 3.891296 3.411494 2.156271 14 H 4.832832 4.589125 3.428455 2.166981 2.653412 15 S 5.097835 4.299642 3.013111 2.682365 3.839064 16 O 4.821993 3.667700 2.472549 2.940753 4.300103 17 O 4.938590 4.360650 3.372041 3.017129 3.806247 18 H 4.050244 2.668053 2.181687 3.433774 4.593045 19 H 4.824461 4.203863 2.890848 2.155512 3.212592 6 7 8 9 10 6 C 0.000000 7 H 4.816497 0.000000 8 H 2.160234 5.212224 0.000000 9 H 3.407132 3.284391 2.480715 0.000000 10 C 4.301631 1.110209 4.668014 2.718489 0.000000 11 C 3.793935 3.141977 5.375445 4.653056 2.883701 12 H 2.156191 5.074404 4.305910 4.977810 4.684697 13 H 1.089240 5.886622 2.486961 4.304730 5.390834 14 H 4.041832 4.230330 5.901819 5.547523 3.974564 15 S 4.908319 3.306749 6.124818 4.918599 2.741572 16 O 5.074469 2.032110 5.758541 3.969047 1.436152 17 O 4.700985 4.323018 5.877227 4.998665 3.476716 18 H 4.834880 1.810563 4.737259 2.436983 1.109758 19 H 4.426334 2.822576 5.895176 4.982722 2.972956 11 12 13 14 15 11 C 0.000000 12 H 2.738931 0.000000 13 H 4.671637 2.481620 0.000000 14 H 1.103419 2.416006 4.729499 0.000000 15 S 1.840106 4.183479 5.844112 2.444959 0.000000 16 O 2.652246 4.968427 6.132933 3.638543 1.674239 17 O 2.655383 4.111913 5.520423 2.955956 1.458116 18 H 3.932244 5.546827 5.902548 5.001873 3.500748 19 H 1.104907 3.427057 5.312747 1.768332 2.433275 16 17 18 19 16 O 0.000000 17 O 2.616449 0.000000 18 H 2.007690 3.998172 0.000000 19 H 2.843587 3.578404 4.078088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392669 0.8020919 0.6694519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9578165552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 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) = -0.768761692095E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-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 -0.000121542 0.000057118 0.000147421 2 6 -0.000060306 -0.000105177 -0.000110988 3 6 0.000025746 -0.000108433 -0.000206128 4 6 -0.000060379 -0.000105491 -0.000129279 5 6 -0.000147459 0.000053165 0.000113991 6 6 -0.000208809 0.000097254 0.000280565 7 1 -0.000020938 -0.000023407 -0.000163494 8 1 -0.000007837 0.000010365 0.000023096 9 1 -0.000001859 -0.000016973 -0.000015729 10 6 0.000071235 -0.000033402 -0.000353710 11 6 -0.000044822 -0.000198573 -0.000169687 12 1 -0.000014379 0.000012388 0.000016427 13 1 -0.000006955 0.000033700 0.000043701 14 1 -0.000006293 -0.000007361 -0.000035208 15 16 0.000237355 -0.000014326 0.000161133 16 8 -0.000000627 0.000093601 0.000543484 17 8 0.000329776 0.000412090 -0.000141895 18 1 0.000048227 -0.000116580 0.000013175 19 1 -0.000010133 -0.000039960 -0.000016875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543484 RMS 0.000148766 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086686972 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.62050 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985973 0.171840 -0.558390 2 6 0 -1.961564 1.120253 -0.540891 3 6 0 -0.731409 0.820570 0.060583 4 6 0 -0.530689 -0.445415 0.645523 5 6 0 -1.562146 -1.396767 0.617912 6 6 0 -2.784347 -1.086857 0.019378 7 1 0 0.397331 2.372183 1.059288 8 1 0 -3.938422 0.408463 -1.028970 9 1 0 -2.118834 2.093954 -1.003471 10 6 0 0.358529 1.850546 0.079803 11 6 0 0.795564 -0.764598 1.232413 12 1 0 -1.405828 -2.380966 1.055324 13 1 0 -3.581134 -1.829150 -0.003596 14 1 0 0.904229 -1.832309 1.489190 15 16 0 2.069589 -0.290031 -0.006648 16 8 0 1.683600 1.334582 -0.119503 17 8 0 1.769858 -1.034792 -1.223928 18 1 0 0.249192 2.600517 -0.731041 19 1 0 0.977731 -0.199435 2.164421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396140 0.000000 3 C 2.426322 1.401735 0.000000 4 C 2.803361 2.430287 1.408958 0.000000 5 C 2.423117 2.799597 2.432555 1.403473 0.000000 6 C 1.399567 2.421200 2.802594 2.425383 1.395730 7 H 4.348003 3.113243 2.163092 2.995210 4.270755 8 H 1.088392 2.157044 3.412022 3.891746 3.408484 9 H 2.155121 1.089407 2.163022 3.419032 3.888947 10 C 3.796187 2.510262 1.499727 2.526299 3.810983 11 C 4.287646 3.781404 2.493509 1.485013 2.517150 12 H 3.408482 3.887837 3.419677 2.163369 1.088308 13 H 2.160086 3.407443 3.891795 3.411933 2.156279 14 H 4.831446 4.588204 3.428411 2.166619 2.651760 15 S 5.106510 4.304010 3.013891 2.685315 3.847653 16 O 4.832132 3.675693 2.475663 2.942232 4.305684 17 O 4.951447 4.362827 3.368779 3.022371 3.824349 18 H 4.049021 2.667355 2.180930 3.432324 4.591176 19 H 4.823121 4.207106 2.896154 2.154737 3.205663 6 7 8 9 10 6 C 0.000000 7 H 4.813465 0.000000 8 H 2.160302 5.197670 0.000000 9 H 3.406859 3.265497 2.480409 0.000000 10 C 4.302285 1.110406 4.666130 2.714784 0.000000 11 C 3.793556 3.166695 5.375923 4.654482 2.891105 12 H 2.155972 5.083683 4.305721 4.977140 4.687248 13 H 1.089217 5.882950 2.487159 4.304510 5.391480 14 H 4.040005 4.256703 5.900294 5.546874 3.980902 15 S 4.918974 3.319646 6.134267 4.921374 2.741764 16 O 5.083819 2.029939 5.769919 3.977002 1.435881 17 O 4.721155 4.324856 5.891133 4.995955 3.466517 18 H 4.833448 1.810900 4.736030 2.436878 1.109901 19 H 4.420630 2.858567 5.893713 4.988375 2.988556 11 12 13 14 15 11 C 0.000000 12 H 2.736811 0.000000 13 H 4.670810 2.481485 0.000000 14 H 1.103517 2.413634 4.727251 0.000000 15 S 1.839463 4.192650 5.856582 2.444221 0.000000 16 O 2.650064 4.972936 6.143293 3.636552 1.673647 17 O 2.656287 4.134266 5.545568 2.957424 1.458176 18 H 3.934167 5.544851 5.901061 5.000845 3.491970 19 H 1.105095 3.416216 5.304670 1.768508 2.431852 16 17 18 19 16 O 0.000000 17 O 2.615555 0.000000 18 H 2.008506 3.971250 0.000000 19 H 2.840382 3.578574 4.093190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449058 0.7994130 0.6675547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8681805968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000247 -0.000065 0.000051 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) = -0.769541731481E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-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 -0.000097763 0.000052113 0.000127004 2 6 -0.000054733 -0.000088455 -0.000084991 3 6 0.000024090 -0.000084248 -0.000169222 4 6 -0.000051134 -0.000090039 -0.000107295 5 6 -0.000118382 0.000047456 0.000091905 6 6 -0.000167981 0.000081483 0.000232328 7 1 -0.000013174 -0.000034032 -0.000169779 8 1 -0.000005380 0.000009143 0.000020089 9 1 -0.000002254 -0.000014300 -0.000012024 10 6 0.000084285 -0.000021199 -0.000314956 11 6 -0.000036635 -0.000169745 -0.000143520 12 1 -0.000011185 0.000010891 0.000013073 13 1 -0.000003332 0.000029363 0.000035836 14 1 -0.000005215 -0.000003647 -0.000031122 15 16 0.000193478 -0.000016906 0.000132588 16 8 -0.000049268 0.000093891 0.000475082 17 8 0.000273098 0.000355955 -0.000109289 18 1 0.000050196 -0.000121791 0.000031016 19 1 -0.000008712 -0.000035934 -0.000016724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475082 RMS 0.000128151 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110235973 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.88623 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991258 0.173523 -0.552962 2 6 0 -1.962963 1.117655 -0.544354 3 6 0 -0.730843 0.816310 0.052947 4 6 0 -0.531895 -0.448327 0.640899 5 6 0 -1.567527 -1.395666 0.622057 6 6 0 -2.791805 -1.083503 0.029230 7 1 0 0.383122 2.388152 1.035529 8 1 0 -3.945133 0.412134 -1.019631 9 1 0 -2.118873 2.090102 -1.010091 10 6 0 0.357787 1.848025 0.065449 11 6 0 0.794005 -0.772076 1.226228 12 1 0 -1.412813 -2.378682 1.062739 13 1 0 -3.591828 -1.822472 0.014120 14 1 0 0.901233 -1.841693 1.476002 15 16 0 2.072944 -0.289989 -0.003859 16 8 0 1.687758 1.335048 -0.104878 17 8 0 1.778310 -1.024053 -1.228945 18 1 0 0.255208 2.582269 -0.760730 19 1 0 0.974255 -0.213424 2.162744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396012 0.000000 3 C 2.426887 1.402033 0.000000 4 C 2.803653 2.430037 1.408750 0.000000 5 C 2.422815 2.798869 2.432440 1.403688 0.000000 6 C 1.399587 2.420965 2.803108 2.425856 1.395616 7 H 4.337548 3.100694 2.162654 3.006427 4.277063 8 H 1.088390 2.156999 3.412542 3.892036 3.408268 9 H 2.154832 1.089437 2.163151 3.418755 3.888247 10 C 3.795062 2.508223 1.499903 2.529014 3.812897 11 C 4.288111 3.782448 2.494939 1.485071 2.516092 12 H 3.408186 3.887131 3.419465 2.163385 1.088328 13 H 2.160154 3.407263 3.892289 3.412377 2.156281 14 H 4.830039 4.587286 3.428372 2.166269 2.650082 15 S 5.114929 4.308380 3.014688 2.688117 3.855817 16 O 4.841809 3.683499 2.478634 2.943378 4.310698 17 O 4.963862 4.364940 3.365416 3.027346 3.841735 18 H 4.047810 2.666870 2.180133 3.430541 4.588947 19 H 4.821834 4.210392 2.901543 2.153992 3.198761 6 7 8 9 10 6 C 0.000000 7 H 4.810944 0.000000 8 H 2.160372 5.182868 0.000000 9 H 3.406581 3.245515 2.480100 0.000000 10 C 4.302917 1.110601 4.664151 2.710946 0.000000 11 C 3.793128 3.192528 5.376399 4.655968 2.898728 12 H 2.155748 5.094000 4.305528 4.976463 4.689848 13 H 1.089193 5.879869 2.487354 4.304282 5.392091 14 H 4.038134 4.284162 5.898744 5.546233 3.987357 15 S 4.929152 3.332906 6.143453 4.924293 2.741837 16 O 5.092529 2.027716 5.780831 3.984966 1.435611 17 O 4.740515 4.326376 5.904595 4.993384 3.455745 18 H 4.831791 1.811240 4.734911 2.437348 1.110049 19 H 4.414989 2.896248 5.892301 4.994052 3.004705 11 12 13 14 15 11 C 0.000000 12 H 2.734585 0.000000 13 H 4.669911 2.481347 0.000000 14 H 1.103614 2.411214 4.724941 0.000000 15 S 1.838805 4.201282 5.868430 2.443498 0.000000 16 O 2.647756 4.976813 6.152896 3.634486 1.673116 17 O 2.657108 4.155731 5.569656 2.958807 1.458251 18 H 3.935726 5.542416 5.899307 4.999176 3.482368 19 H 1.105280 3.405356 5.296673 1.768673 2.430462 16 17 18 19 16 O 0.000000 17 O 2.614782 0.000000 18 H 2.009453 3.942667 0.000000 19 H 2.837069 3.578711 4.108483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504789 0.7968717 0.6657354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7842621073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 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) = -0.770207323984E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077861 0.000047373 0.000109058 2 6 -0.000048780 -0.000073984 -0.000063591 3 6 0.000023467 -0.000062221 -0.000138327 4 6 -0.000042640 -0.000076409 -0.000088646 5 6 -0.000094099 0.000041887 0.000073190 6 6 -0.000133727 0.000067337 0.000191411 7 1 -0.000005619 -0.000045993 -0.000177793 8 1 -0.000003313 0.000008019 0.000017503 9 1 -0.000002447 -0.000011896 -0.000009005 10 6 0.000097155 -0.000009514 -0.000279888 11 6 -0.000029742 -0.000144211 -0.000120467 12 1 -0.000008566 0.000009422 0.000010282 13 1 -0.000000697 0.000025251 0.000029201 14 1 -0.000004268 -0.000000526 -0.000027395 15 16 0.000156403 -0.000019044 0.000108223 16 8 -0.000093140 0.000096734 0.000414792 17 8 0.000222981 0.000308276 -0.000082281 18 1 0.000052401 -0.000128335 0.000050216 19 1 -0.000007508 -0.000032167 -0.000016484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414792 RMS 0.000111481 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140689661 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.15196 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996373 0.175253 -0.547473 2 6 0 -1.964429 1.115233 -0.547391 3 6 0 -0.730283 0.812170 0.045558 4 6 0 -0.533006 -0.451142 0.636402 5 6 0 -1.572595 -1.394595 0.625976 6 6 0 -2.798851 -1.080252 0.038703 7 1 0 0.369138 2.405008 1.009848 8 1 0 -3.951657 0.415844 -1.010222 9 1 0 -2.119144 2.086535 -1.015977 10 6 0 0.357247 1.845386 0.050401 11 6 0 0.792526 -0.779528 1.220146 12 1 0 -1.419337 -2.376494 1.069702 13 1 0 -3.601861 -1.816054 0.031012 14 1 0 0.898287 -1.851010 1.462862 15 16 0 2.076173 -0.289998 -0.001060 16 8 0 1.691575 1.335423 -0.089956 17 8 0 1.786319 -1.013245 -1.233805 18 1 0 0.261905 2.562573 -0.791679 19 1 0 0.970916 -0.227465 2.161132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395876 0.000000 3 C 2.427450 1.402338 0.000000 4 C 2.803945 2.429788 1.408536 0.000000 5 C 2.422509 2.798136 2.432322 1.403908 0.000000 6 C 1.399611 2.420728 2.803620 2.426330 1.395495 7 H 4.327092 3.087726 2.162340 3.018430 4.284235 8 H 1.088388 2.156950 3.413063 3.892327 3.408046 9 H 2.154536 1.089466 2.163284 3.418478 3.887543 10 C 3.793885 2.506124 1.500093 2.531796 3.814847 11 C 4.288570 3.783531 2.496418 1.485136 2.514983 12 H 3.407889 3.886422 3.419247 2.163403 1.088350 13 H 2.160223 3.407078 3.892780 3.412822 2.156278 14 H 4.828620 4.586378 3.428341 2.165934 2.648386 15 S 5.123060 4.312727 3.015483 2.690751 3.863523 16 O 4.850997 3.691083 2.481442 2.944176 4.315132 17 O 4.975713 4.366886 3.361874 3.031980 3.858305 18 H 4.046642 2.666653 2.179292 3.428378 4.586319 19 H 4.820592 4.213691 2.906987 2.153280 3.191918 6 7 8 9 10 6 C 0.000000 7 H 4.808983 0.000000 8 H 2.160443 5.167856 0.000000 9 H 3.406302 3.224429 2.479787 0.000000 10 C 4.303539 1.110791 4.662099 2.706996 0.000000 11 C 3.792655 3.219433 5.376870 4.657508 2.906534 12 H 2.155519 5.105388 4.305332 4.975783 4.692494 13 H 1.089169 5.877442 2.487548 4.304049 5.392686 14 H 4.036227 4.312645 5.897181 5.545611 3.993885 15 S 4.938819 3.346484 6.152345 4.927336 2.741754 16 O 5.100585 2.025443 5.791251 3.992902 1.435337 17 O 4.758944 4.327451 5.917487 4.990864 3.444300 18 H 4.829901 1.811581 4.733954 2.438508 1.110201 19 H 4.409432 2.935559 5.890931 4.999709 3.021339 11 12 13 14 15 11 C 0.000000 12 H 2.732265 0.000000 13 H 4.668947 2.481206 0.000000 14 H 1.103708 2.408753 4.722580 0.000000 15 S 1.838133 4.209345 5.879621 2.442794 0.000000 16 O 2.645311 4.980051 6.161730 3.632342 1.672666 17 O 2.657842 4.176222 5.592562 2.960146 1.458342 18 H 3.936830 5.539467 5.897278 4.996764 3.471859 19 H 1.105464 3.394532 5.288792 1.768828 2.429111 16 17 18 19 16 O 0.000000 17 O 2.614117 0.000000 18 H 2.010539 3.912261 0.000000 19 H 2.833614 3.578817 4.123846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559794 0.7944794 0.6640056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7069395333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 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) = -0.770776734751E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061779 0.000042970 0.000093632 2 6 -0.000042629 -0.000061838 -0.000046758 3 6 0.000023669 -0.000042570 -0.000113353 4 6 -0.000035227 -0.000064914 -0.000073252 5 6 -0.000074681 0.000036855 0.000058290 6 6 -0.000106210 0.000055459 0.000157981 7 1 0.000001695 -0.000059073 -0.000186895 8 1 -0.000001648 0.000007011 0.000015296 9 1 -0.000002449 -0.000009833 -0.000006659 10 6 0.000109191 0.000001266 -0.000248733 11 6 -0.000024152 -0.000122669 -0.000101029 12 1 -0.000006529 0.000008088 0.000008079 13 1 0.000001041 0.000021543 0.000023814 14 1 -0.000003465 0.000001969 -0.000024125 15 16 0.000126301 -0.000020340 0.000088043 16 8 -0.000132238 0.000101496 0.000362320 17 8 0.000181047 0.000269028 -0.000060815 18 1 0.000054598 -0.000135629 0.000070370 19 1 -0.000006533 -0.000028819 -0.000016204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362320 RMS 0.000098918 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 = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177824480 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.41768 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001298 0.177020 -0.541949 2 6 0 -1.965937 1.112991 -0.550015 3 6 0 -0.729722 0.808155 0.038426 4 6 0 -0.534021 -0.453859 0.632046 5 6 0 -1.577352 -1.393560 0.629679 6 6 0 -2.805487 -1.077115 0.047787 7 1 0 0.355468 2.422625 0.982232 8 1 0 -3.957969 0.419581 -1.000785 9 1 0 -2.119610 2.083256 -1.021149 10 6 0 0.356938 1.842590 0.034699 11 6 0 0.791129 -0.786930 1.214189 12 1 0 -1.425417 -2.374407 1.076232 13 1 0 -3.611244 -1.809911 0.047067 14 1 0 0.895405 -1.860231 1.449823 15 16 0 2.079272 -0.290056 0.001746 16 8 0 1.695027 1.335716 -0.074772 17 8 0 1.793844 -1.002350 -1.238515 18 1 0 0.269325 2.541373 -0.823737 19 1 0 0.967714 -0.241507 2.159592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395735 0.000000 3 C 2.428009 1.402647 0.000000 4 C 2.804234 2.429541 1.408319 0.000000 5 C 2.422201 2.797405 2.432202 1.404131 0.000000 6 C 1.399638 2.420490 2.804127 2.426801 1.395368 7 H 4.316682 3.074385 2.162156 3.031168 4.292243 8 H 1.088387 2.156896 3.413581 3.892616 3.407819 9 H 2.154238 1.089495 2.163417 3.418202 3.886841 10 C 3.792677 2.503988 1.500300 2.534623 3.816824 11 C 4.289024 3.784644 2.497939 1.485210 2.513833 12 H 3.407594 3.885715 3.419025 2.163421 1.088372 13 H 2.160294 3.406889 3.893265 3.413265 2.156270 14 H 4.827199 4.585486 3.428318 2.165618 2.646686 15 S 5.130883 4.317024 3.016265 2.693215 3.870777 16 O 4.859661 3.698395 2.484057 2.944626 4.318988 17 O 4.986934 4.368599 3.358108 3.036247 3.874036 18 H 4.045558 2.666758 2.178409 3.425797 4.583267 19 H 4.819393 4.216983 2.912460 2.152602 3.185156 6 7 8 9 10 6 C 0.000000 7 H 4.807598 0.000000 8 H 2.160513 5.152696 0.000000 9 H 3.406023 3.202299 2.479474 0.000000 10 C 4.304158 1.110974 4.660001 2.702966 0.000000 11 C 3.792143 3.247283 5.377333 4.659089 2.914463 12 H 2.155286 5.117802 4.305135 4.975105 4.695173 13 H 1.089144 5.875686 2.487739 4.303813 5.393272 14 H 4.034300 4.342007 5.895614 5.545008 4.000426 15 S 4.947974 3.360281 6.160920 4.930470 2.741477 16 O 5.107974 2.023128 5.801135 4.000738 1.435057 17 O 4.776401 4.327944 5.929735 4.988320 3.432121 18 H 4.827782 1.811918 4.733219 2.440461 1.110354 19 H 4.403976 2.976344 5.889599 5.005318 3.038368 11 12 13 14 15 11 C 0.000000 12 H 2.729871 0.000000 13 H 4.667928 2.481064 0.000000 14 H 1.103799 2.406276 4.720185 0.000000 15 S 1.837447 4.216857 5.890160 2.442113 0.000000 16 O 2.642740 4.982669 6.169791 3.630132 1.672314 17 O 2.658496 4.195741 5.614255 2.961472 1.458451 18 H 3.937388 5.535967 5.894980 4.993513 3.460393 19 H 1.105647 3.383785 5.281051 1.768973 2.427801 16 17 18 19 16 O 0.000000 17 O 2.613545 0.000000 18 H 2.011762 3.879971 0.000000 19 H 2.830017 3.578897 4.139134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614044 0.7922389 0.6623726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6367287401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 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) = -0.771268297352E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-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 -0.000049317 0.000039266 0.000080872 2 6 -0.000036884 -0.000052019 -0.000034106 3 6 0.000024546 -0.000025718 -0.000093979 4 6 -0.000029017 -0.000055485 -0.000061075 5 6 -0.000060060 0.000032545 0.000047037 6 6 -0.000085049 0.000046018 0.000131940 7 1 0.000008675 -0.000072765 -0.000196127 8 1 -0.000000399 0.000006152 0.000013468 9 1 -0.000002310 -0.000008141 -0.000004911 10 6 0.000119722 0.000010777 -0.000222077 11 6 -0.000019808 -0.000105459 -0.000085528 12 1 -0.000005035 0.000006961 0.000006434 13 1 0.000002039 0.000018382 0.000019628 14 1 -0.000002819 0.000003869 -0.000021448 15 16 0.000102961 -0.000020825 0.000072016 16 8 -0.000166184 0.000107267 0.000317424 17 8 0.000148205 0.000238032 -0.000044258 18 1 0.000056506 -0.000142849 0.000090629 19 1 -0.000005770 -0.000026009 -0.000015939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317424 RMS 0.000090288 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219598150 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.68340 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006030 0.178827 -0.536409 2 6 0 -1.967465 1.110925 -0.552254 3 6 0 -0.729159 0.804260 0.031556 4 6 0 -0.534949 -0.456488 0.627836 5 6 0 -1.581827 -1.392559 0.633191 6 6 0 -2.811740 -1.074080 0.056501 7 1 0 0.342202 2.440796 0.952756 8 1 0 -3.964055 0.423343 -0.991361 9 1 0 -2.120224 2.080259 -1.025662 10 6 0 0.356878 1.839595 0.018419 11 6 0 0.789813 -0.794277 1.208356 12 1 0 -1.431102 -2.372417 1.082373 13 1 0 -3.620028 -1.804023 0.062327 14 1 0 0.892594 -1.869348 1.436886 15 16 0 2.082250 -0.290153 0.004562 16 8 0 1.698080 1.335937 -0.059397 17 8 0 1.800917 -0.991358 -1.243081 18 1 0 0.277470 2.518677 -0.856660 19 1 0 0.964641 -0.255539 2.158120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395591 0.000000 3 C 2.428557 1.402954 0.000000 4 C 2.804520 2.429301 1.408102 0.000000 5 C 2.421894 2.796682 2.432081 1.404354 0.000000 6 C 1.399667 2.420254 2.804626 2.427267 1.395237 7 H 4.306364 3.060747 2.162099 3.044539 4.301002 8 H 1.088385 2.156839 3.414090 3.892900 3.407591 9 H 2.153942 1.089522 2.163549 3.417929 3.886146 10 C 3.791455 2.501839 1.500523 2.537467 3.818813 11 C 4.289471 3.785780 2.499491 1.485294 2.512654 12 H 3.407301 3.885018 3.418803 2.163442 1.088396 13 H 2.160365 3.406699 3.893740 3.413703 2.156259 14 H 4.825783 4.584609 3.428296 2.165320 2.644997 15 S 5.138403 4.321256 3.017033 2.695527 3.877619 16 O 4.867760 3.705369 2.486452 2.944740 4.322286 17 O 4.997545 4.370074 3.354136 3.040179 3.888999 18 H 4.044604 2.667238 2.177488 3.422770 4.579782 19 H 4.818235 4.220261 2.917946 2.151957 3.178478 6 7 8 9 10 6 C 0.000000 7 H 4.806764 0.000000 8 H 2.160583 5.137466 0.000000 9 H 3.405749 3.179255 2.479166 0.000000 10 C 4.304776 1.111145 4.657885 2.698900 0.000000 11 C 3.791602 3.275879 5.377789 4.660699 2.922441 12 H 2.155053 5.131123 4.304938 4.974437 4.697863 13 H 1.089119 5.874574 2.487925 4.303578 5.393855 14 H 4.032369 4.372031 5.894052 5.544421 4.006906 15 S 4.956650 3.374155 6.169177 4.933660 2.740971 16 O 5.114694 2.020785 5.810435 4.008382 1.434764 17 O 4.792949 4.327728 5.941350 4.985725 3.419199 18 H 4.825451 1.812247 4.732769 2.443298 1.110505 19 H 4.398621 3.018369 5.888307 5.010869 3.055696 11 12 13 14 15 11 C 0.000000 12 H 2.727428 0.000000 13 H 4.666870 2.480920 0.000000 14 H 1.103887 2.403814 4.717779 0.000000 15 S 1.836751 4.223878 5.900095 2.441453 0.000000 16 O 2.640068 4.984707 6.177090 3.627881 1.672078 17 O 2.659082 4.214381 5.634817 2.962793 1.458578 18 H 3.937315 5.531895 5.892433 4.989337 3.447964 19 H 1.105828 3.373128 5.273457 1.769110 2.426533 16 17 18 19 16 O 0.000000 17 O 2.613042 0.000000 18 H 2.013115 3.845849 0.000000 19 H 2.826324 3.578961 4.154199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667593 0.7901426 0.6608358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5736168761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000062 0.000049 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) = -0.771699732127E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040301 0.000036299 0.000071040 2 6 -0.000031810 -0.000044262 -0.000024836 3 6 0.000025657 -0.000011737 -0.000079913 4 6 -0.000024119 -0.000048297 -0.000051920 5 6 -0.000049524 0.000029116 0.000038982 6 6 -0.000069711 0.000039117 0.000112594 7 1 0.000015175 -0.000086357 -0.000204476 8 1 0.000000458 0.000005474 0.000012038 9 1 -0.000002101 -0.000006810 -0.000003645 10 6 0.000128193 0.000018627 -0.000200640 11 6 -0.000016585 -0.000092589 -0.000073944 12 1 -0.000004002 0.000006059 0.000005257 13 1 0.000002495 0.000015844 0.000016532 14 1 -0.000002336 0.000005283 -0.000019420 15 16 0.000085853 -0.000020623 0.000060135 16 8 -0.000194449 0.000113047 0.000279904 17 8 0.000124463 0.000214771 -0.000031841 18 1 0.000057862 -0.000149138 0.000109930 19 1 -0.000005217 -0.000023826 -0.000015778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279904 RMS 0.000085004 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262090513 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.94913 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010583 0.180685 -0.530862 2 6 0 -1.969001 1.109035 -0.554143 3 6 0 -0.728604 0.800474 0.024937 4 6 0 -0.535807 -0.459046 0.623760 5 6 0 -1.586065 -1.391585 0.636539 6 6 0 -2.817664 -1.071122 0.064885 7 1 0 0.329428 2.459267 0.921560 8 1 0 -3.969925 0.427146 -0.981966 9 1 0 -2.120946 2.077536 -1.029574 10 6 0 0.357071 1.836355 0.001662 11 6 0 0.788568 -0.801579 1.202623 12 1 0 -1.436464 -2.370514 1.088174 13 1 0 -3.628300 -1.798344 0.076879 14 1 0 0.889853 -1.878374 1.424005 15 16 0 2.085127 -0.290270 0.007391 16 8 0 1.700696 1.336097 -0.043934 17 8 0 1.807640 -0.980277 -1.247502 18 1 0 0.286312 2.494545 -0.890148 19 1 0 0.961675 -0.269583 2.156702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395446 0.000000 3 C 2.429090 1.403256 0.000000 4 C 2.804803 2.429069 1.407888 0.000000 5 C 2.421592 2.795973 2.431958 1.404577 0.000000 6 C 1.399697 2.420023 2.805110 2.427725 1.395106 7 H 4.296177 3.046900 2.162165 3.058409 4.310384 8 H 1.088383 2.156781 3.414585 3.893181 3.407364 9 H 2.153651 1.089548 2.163677 3.417663 3.885464 10 C 3.790240 2.499705 1.500761 2.540296 3.820792 11 C 4.289913 3.786933 2.501065 1.485389 2.511462 12 H 3.407013 3.884335 3.418582 2.163463 1.088419 13 H 2.160435 3.406511 3.894200 3.414134 2.156246 14 H 4.824378 4.583746 3.428268 2.165039 2.643339 15 S 5.145656 4.325428 3.017799 2.697720 3.884119 16 O 4.875266 3.711946 2.488600 2.944537 4.325054 17 O 5.007661 4.371383 3.350031 3.043854 3.903334 18 H 4.043829 2.668141 2.176537 3.419283 4.575869 19 H 4.817113 4.223522 2.923438 2.151340 3.171871 6 7 8 9 10 6 C 0.000000 7 H 4.806425 0.000000 8 H 2.160651 5.122242 0.000000 9 H 3.405482 3.155467 2.478866 0.000000 10 C 4.305388 1.111303 4.655781 2.694844 0.000000 11 C 3.791043 3.304985 5.378239 4.662325 2.930392 12 H 2.154821 5.145184 4.304742 4.973783 4.700535 13 H 1.089095 5.874040 2.488106 4.303348 5.394431 14 H 4.030452 4.402460 5.892501 5.543842 4.013245 15 S 4.964917 3.387939 6.177150 4.936887 2.740209 16 O 5.120754 2.018431 5.819110 4.015739 1.434456 17 O 4.808747 4.326708 5.952446 4.983121 3.405581 18 H 4.822939 1.812563 4.732666 2.447086 1.110651 19 H 4.393355 3.061362 5.887050 5.016361 3.073227 11 12 13 14 15 11 C 0.000000 12 H 2.724962 0.000000 13 H 4.665786 2.480774 0.000000 14 H 1.103973 2.401403 4.715386 0.000000 15 S 1.836051 4.230498 5.909515 2.440810 0.000000 16 O 2.637336 4.986221 6.183649 3.625622 1.671972 17 O 2.659616 4.232298 5.654438 2.964096 1.458721 18 H 3.936545 5.527252 5.889672 4.984174 3.434604 19 H 1.106008 3.362549 5.265990 1.769240 2.425306 16 17 18 19 16 O 0.000000 17 O 2.612585 0.000000 18 H 2.014587 3.810056 0.000000 19 H 2.822616 3.579015 4.168911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720602 0.7881728 0.6593854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5170380337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 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) = -0.772087494558E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034317 0.000034329 0.000064173 2 6 -0.000027789 -0.000038297 -0.000018102 3 6 0.000026755 -0.000000690 -0.000070534 4 6 -0.000020434 -0.000043120 -0.000045543 5 6 -0.000042473 0.000026515 0.000033418 6 6 -0.000059218 0.000034442 0.000099116 7 1 0.000021056 -0.000099148 -0.000211171 8 1 0.000000990 0.000004991 0.000011024 9 1 -0.000001882 -0.000005788 -0.000002740 10 6 0.000134326 0.000024507 -0.000184942 11 6 -0.000014314 -0.000083780 -0.000065982 12 1 -0.000003337 0.000005365 0.000004447 13 1 0.000002590 0.000013917 0.000014366 14 1 -0.000002006 0.000006343 -0.000018036 15 16 0.000074183 -0.000019888 0.000052316 16 8 -0.000216795 0.000118006 0.000249477 17 8 0.000109022 0.000198467 -0.000022786 18 1 0.000058507 -0.000153865 0.000127301 19 1 -0.000004863 -0.000022304 -0.000015802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249477 RMS 0.000082208 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300657178 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 12.21486 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001397 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820324 0.158478 -0.748019 2 6 0 -1.980075 1.183205 -0.479155 3 6 0 -0.805983 1.011816 0.374705 4 6 0 -0.531293 -0.326046 0.904023 5 6 0 -1.470057 -1.393686 0.560469 6 6 0 -2.556634 -1.162966 -0.211502 7 1 0 0.847630 2.051236 1.313063 8 1 0 -3.703040 0.286505 -1.370857 9 1 0 -2.154130 2.181290 -0.882365 10 6 0 0.070811 2.040127 0.556357 11 6 0 0.625283 -0.610826 1.580004 12 1 0 -1.256422 -2.385563 0.957883 13 1 0 -3.260930 -1.957628 -0.457914 14 1 0 0.860332 -1.616528 1.904180 15 16 0 2.028622 -0.270991 -0.276207 16 8 0 1.741575 1.136405 -0.436804 17 8 0 1.777466 -1.375423 -1.139758 18 1 0 -0.006819 2.972526 0.010897 19 1 0 1.205088 0.141040 2.102438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352174 0.000000 3 C 2.458916 1.461828 0.000000 4 C 2.864206 2.507986 1.464756 0.000000 5 C 2.438150 2.825120 2.502387 1.462587 0.000000 6 C 1.450379 2.430757 2.852735 2.459032 1.352708 7 H 4.613511 3.458531 2.166874 2.778527 4.219663 8 H 1.087890 2.137244 3.459191 3.950985 3.396951 9 H 2.133924 1.090434 2.182978 3.480160 3.915377 10 C 3.687908 2.452088 1.363521 2.466208 3.763691 11 C 4.228916 3.774464 2.476739 1.369569 2.458205 12 H 3.439192 3.914698 3.476374 2.184107 1.089678 13 H 2.180871 3.392031 3.941778 3.459458 2.135968 14 H 4.871554 4.646149 3.467577 2.145291 2.699246 15 S 4.890739 4.269136 3.178720 2.819422 3.768451 16 O 4.675909 3.722185 2.676588 3.017037 4.208384 17 O 4.862714 4.593700 3.829715 3.257085 3.665721 18 H 4.051004 2.708423 2.148349 3.457358 4.637553 19 H 4.932479 4.230365 2.790648 2.160876 3.448109 6 7 8 9 10 6 C 0.000000 7 H 4.923861 0.000000 8 H 2.181587 5.570125 0.000000 9 H 3.434547 3.721207 2.495587 0.000000 10 C 4.213417 1.084516 4.585989 2.653339 0.000000 11 C 3.693095 2.684635 5.314806 4.645891 2.895314 12 H 2.133719 4.923248 4.306846 5.004852 4.637835 13 H 1.090064 6.007296 2.462734 4.305322 5.302008 14 H 4.044438 3.715114 5.930579 5.592426 3.976317 15 S 4.671657 3.051763 5.861826 4.886360 3.141250 16 O 4.879802 2.167508 5.589151 4.057933 2.143487 17 O 4.437479 4.315428 5.731610 5.307909 4.177973 18 H 4.863467 1.809557 4.773468 2.456607 1.083014 19 H 4.604921 2.097555 6.014537 4.935181 2.698793 11 12 13 14 15 11 C 0.000000 12 H 2.660365 0.000000 13 H 4.590168 2.491117 0.000000 14 H 1.082485 2.442855 4.762419 0.000000 15 S 2.351673 4.097061 5.554918 2.815930 0.000000 16 O 2.892479 4.830880 5.882052 3.719601 1.445320 17 O 3.051104 3.824259 5.117549 3.188232 1.424278 18 H 3.962582 5.582778 5.925828 5.039433 3.840032 19 H 1.083703 3.708472 5.559238 1.802001 2.550673 16 17 18 19 16 O 0.000000 17 O 2.608584 0.000000 18 H 2.574618 4.838629 0.000000 19 H 2.779626 3.624791 3.722979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487189 0.8073668 0.6867490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6961468813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= 0.012930 0.005899 0.008280 Rot= 0.999984 -0.005553 -0.000730 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553557148083E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-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 -0.000066110 -0.000146063 -0.000079065 2 6 -0.000115193 0.000091020 0.000046650 3 6 -0.000462219 -0.000010673 0.000172328 4 6 -0.000350814 0.000120082 0.000081806 5 6 0.000060993 -0.000031969 0.000014386 6 6 -0.000049517 -0.000014046 -0.000110840 7 1 -0.000147685 0.000059631 -0.000109221 8 1 0.000004438 -0.000016329 -0.000018483 9 1 -0.000020058 -0.000000671 -0.000010370 10 6 -0.000876571 0.000840123 0.000969308 11 6 -0.000618603 0.000088412 0.001213315 12 1 0.000002023 -0.000008151 -0.000010350 13 1 0.000004704 -0.000004891 -0.000012747 14 1 -0.000089259 0.000012438 0.000135945 15 16 0.001140184 -0.000567375 -0.001535471 16 8 0.001660609 -0.000083279 -0.000836571 17 8 0.000204977 -0.000367841 -0.000121273 18 1 -0.000209969 0.000092903 0.000214564 19 1 -0.000071930 -0.000053321 -0.000003910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660609 RMS 0.000469188 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 = 0.000002815 at pt 18 Maximum DWI gradient std dev = 0.072671266 at pt 20 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820759 0.158220 -0.749179 2 6 0 -1.983117 1.183547 -0.479303 3 6 0 -0.808600 1.015325 0.377309 4 6 0 -0.532307 -0.325738 0.907199 5 6 0 -1.470713 -1.394453 0.559740 6 6 0 -2.556288 -1.164208 -0.212169 7 1 0 0.847697 2.052753 1.307417 8 1 0 -3.702766 0.284298 -1.373531 9 1 0 -2.157405 2.181432 -0.883023 10 6 0 0.055001 2.048574 0.567951 11 6 0 0.613966 -0.609620 1.593935 12 1 0 -1.256164 -2.386388 0.956686 13 1 0 -3.260261 -1.958694 -0.459856 14 1 0 0.850424 -1.614308 1.919513 15 16 0 2.033748 -0.272217 -0.283475 16 8 0 1.757664 1.132559 -0.444140 17 8 0 1.779402 -1.378808 -1.140950 18 1 0 -0.031726 2.986504 0.033856 19 1 0 1.204530 0.143514 2.101618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351211 0.000000 3 C 2.460159 1.463411 0.000000 4 C 2.866150 2.511011 1.468186 0.000000 5 C 2.438582 2.826349 2.505734 1.464066 0.000000 6 C 1.451599 2.431427 2.855216 2.460187 1.351787 7 H 4.612635 3.458525 2.164412 2.778813 4.221051 8 H 1.087956 2.136699 3.460641 3.952934 3.396734 9 H 2.133387 1.090477 2.183464 3.483065 3.916639 10 C 3.684869 2.449273 1.360057 2.469287 3.765941 11 C 4.228131 3.776056 2.478774 1.366066 2.455893 12 H 3.439907 3.915988 3.479604 2.184651 1.089740 13 H 2.181329 3.391925 3.944144 3.460798 2.135515 14 H 4.872510 4.648791 3.470695 2.144093 2.699073 15 S 4.895753 4.277009 3.189568 2.829347 3.775139 16 O 4.690879 3.741294 2.697079 3.032608 4.220899 17 O 4.865945 4.599999 3.838586 3.263108 3.668220 18 H 4.048585 2.705904 2.146402 3.461828 4.641123 19 H 4.932566 4.231301 2.790338 2.159498 3.449588 6 7 8 9 10 6 C 0.000000 7 H 4.923930 0.000000 8 H 2.182050 5.569706 0.000000 9 H 3.435470 3.720917 2.495567 0.000000 10 C 4.213002 1.084064 4.582885 2.649097 0.000000 11 C 3.690541 2.687926 5.314049 4.648203 2.903632 12 H 2.133136 4.924958 4.306778 5.006170 4.641030 13 H 1.090016 6.007518 2.462037 4.305346 5.301466 14 H 4.043803 3.717795 5.931305 5.595434 3.984485 15 S 4.676447 3.056655 5.865622 4.893426 3.166456 16 O 4.892763 2.177785 5.603536 4.076827 2.182310 17 O 4.439245 4.317196 5.733601 5.314159 4.200102 18 H 4.864396 1.807549 4.770659 2.450984 1.082816 19 H 4.605160 2.098399 6.014817 4.935969 2.702371 11 12 13 14 15 11 C 0.000000 12 H 2.657138 0.000000 13 H 4.587777 2.491168 0.000000 14 H 1.082271 2.441486 4.762114 0.000000 15 S 2.377875 4.102589 5.558943 2.838066 0.000000 16 O 2.914958 4.840296 5.893697 3.735668 1.440636 17 O 3.070747 3.824913 5.118433 3.207007 1.422849 18 H 3.972766 5.587381 5.926396 5.049887 3.871194 19 H 1.083382 3.710295 5.560106 1.802357 2.559122 16 17 18 19 16 O 0.000000 17 O 2.606335 0.000000 18 H 2.620593 4.869939 0.000000 19 H 2.786584 3.627973 3.726467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395860 0.8037452 0.6844367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3036895013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000391 0.000183 0.000271 Rot= 1.000000 -0.000031 0.000032 -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) = -0.585277097497E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084117 -0.000131797 -0.000138716 2 6 -0.000306544 0.000087223 0.000048804 3 6 -0.000533661 0.000215924 0.000316163 4 6 -0.000347695 0.000139959 0.000271843 5 6 -0.000001120 -0.000062093 -0.000033740 6 6 -0.000010768 -0.000095375 -0.000141999 7 1 -0.000112357 0.000059337 -0.000098259 8 1 0.000005709 -0.000024932 -0.000028910 9 1 -0.000035875 0.000000225 -0.000007921 10 6 -0.001667826 0.001155694 0.001450844 11 6 -0.001197205 0.000186884 0.001785546 12 1 0.000003565 -0.000008990 -0.000014360 13 1 0.000008872 -0.000011002 -0.000022816 14 1 -0.000126251 0.000025269 0.000192006 15 16 0.001773428 -0.000644387 -0.002448659 16 8 0.002654110 -0.000390534 -0.001230950 17 8 0.000330167 -0.000593734 -0.000202271 18 1 -0.000288883 0.000115187 0.000299026 19 1 -0.000063549 -0.000022858 0.000004370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654110 RMS 0.000734500 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 = 0.000001789 at pt 14 Maximum DWI gradient std dev = 0.039696449 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.53136 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821300 0.157781 -0.750385 2 6 0 -1.986372 1.183913 -0.479135 3 6 0 -0.811661 1.018657 0.380083 4 6 0 -0.533737 -0.325144 0.910340 5 6 0 -1.471355 -1.395055 0.559079 6 6 0 -2.555953 -1.165450 -0.213049 7 1 0 0.846575 2.055004 1.302877 8 1 0 -3.702434 0.281970 -1.376452 9 1 0 -2.161051 2.181581 -0.883319 10 6 0 0.039689 2.056706 0.579438 11 6 0 0.602795 -0.607953 1.607759 12 1 0 -1.255768 -2.387060 0.955431 13 1 0 -3.259302 -1.959979 -0.462171 14 1 0 0.839767 -1.611541 1.935696 15 16 0 2.039077 -0.273653 -0.290914 16 8 0 1.773876 1.129171 -0.451264 17 8 0 1.781414 -1.382495 -1.142253 18 1 0 -0.056991 3.000177 0.057317 19 1 0 1.202926 0.146196 2.101902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350418 0.000000 3 C 2.461242 1.464756 0.000000 4 C 2.867782 2.513572 1.471127 0.000000 5 C 2.438924 2.827404 2.508634 1.465340 0.000000 6 C 1.452611 2.432022 2.857391 2.461194 1.351020 7 H 4.611795 3.458317 2.162247 2.779289 4.222433 8 H 1.088016 2.136246 3.461891 3.954573 3.396529 9 H 2.132925 1.090513 2.183902 3.485546 3.917719 10 C 3.682337 2.446890 1.357235 2.472149 3.768067 11 C 4.227484 3.777526 2.480672 1.363114 2.453846 12 H 3.440483 3.917093 3.482408 2.185146 1.089792 13 H 2.181701 3.391857 3.946214 3.461961 2.135145 14 H 4.873289 4.651133 3.473484 2.143055 2.698745 15 S 4.901073 4.285343 3.201095 2.839900 3.781952 16 O 4.706242 3.760750 2.718152 3.048619 4.233679 17 O 4.869394 4.606777 3.847996 3.269718 3.670858 18 H 4.046357 2.703536 2.144791 3.465934 4.644380 19 H 4.932553 4.232048 2.790056 2.158235 3.450730 6 7 8 9 10 6 C 0.000000 7 H 4.924079 0.000000 8 H 2.182418 5.569195 0.000000 9 H 3.436252 3.720388 2.495509 0.000000 10 C 4.212800 1.083712 4.580249 2.645469 0.000000 11 C 3.688338 2.691416 5.313424 4.650357 2.911175 12 H 2.132642 4.926713 4.306690 5.007297 4.643990 13 H 1.089971 6.007803 2.461424 4.305350 5.301136 14 H 4.043145 3.720760 5.931888 5.598172 3.991942 15 S 4.681417 3.063474 5.869587 4.901040 3.191495 16 O 4.906063 2.189535 5.618157 4.096082 2.220376 17 O 4.441091 4.320762 5.735667 5.320970 4.222077 18 H 4.865220 1.805881 4.767976 2.445805 1.082634 19 H 4.605278 2.099755 6.014976 4.936666 2.705746 11 12 13 14 15 11 C 0.000000 12 H 2.654244 0.000000 13 H 4.585671 2.491213 0.000000 14 H 1.082076 2.440003 4.761674 0.000000 15 S 2.404084 4.108024 5.562898 2.861133 0.000000 16 O 2.937449 4.849888 5.905577 3.752552 1.436649 17 O 3.090570 3.825428 5.119064 3.226908 1.421513 18 H 3.982185 5.591601 5.926872 5.059687 3.902913 19 H 1.083086 3.711733 5.560748 1.802540 2.569239 16 17 18 19 16 O 0.000000 17 O 2.604994 0.000000 18 H 2.666719 4.901685 0.000000 19 H 2.794795 3.632642 3.730004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304590 0.8000215 0.6820460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9038699593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627880354165E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-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 -0.000109888 -0.000149381 -0.000178041 2 6 -0.000443243 0.000089969 0.000093134 3 6 -0.000631955 0.000321315 0.000415708 4 6 -0.000400470 0.000183097 0.000373505 5 6 -0.000033731 -0.000057311 -0.000050833 6 6 0.000008173 -0.000141221 -0.000187903 7 1 -0.000110377 0.000065022 -0.000081766 8 1 0.000006979 -0.000031102 -0.000037592 9 1 -0.000049137 0.000000972 -0.000002185 10 6 -0.002031693 0.001286360 0.001705639 11 6 -0.001493565 0.000303181 0.002086901 12 1 0.000005947 -0.000007848 -0.000017112 13 1 0.000014651 -0.000016810 -0.000032503 14 1 -0.000153195 0.000040107 0.000229948 15 16 0.002191124 -0.000767265 -0.003007578 16 8 0.003223051 -0.000469613 -0.001407394 17 8 0.000411275 -0.000772469 -0.000267583 18 1 -0.000333067 0.000126400 0.000346747 19 1 -0.000070879 -0.000003403 0.000018908 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223051 RMS 0.000887955 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 = 0.000001222 at pt 14 Maximum DWI gradient std dev = 0.022563543 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.79705 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821977 0.157157 -0.751646 2 6 0 -1.989936 1.184313 -0.478597 3 6 0 -0.815210 1.021853 0.383055 4 6 0 -0.535610 -0.324241 0.913495 5 6 0 -1.472000 -1.395480 0.558491 6 6 0 -2.555605 -1.166724 -0.214183 7 1 0 0.844239 2.057806 1.299598 8 1 0 -3.702077 0.279499 -1.379621 9 1 0 -2.165223 2.181778 -0.883093 10 6 0 0.024906 2.064438 0.590790 11 6 0 0.591772 -0.605716 1.621408 12 1 0 -1.255233 -2.387554 0.954149 13 1 0 -3.257981 -1.961534 -0.464955 14 1 0 0.828536 -1.608093 1.952579 15 16 0 2.044617 -0.275298 -0.298543 16 8 0 1.790263 1.126201 -0.458093 17 8 0 1.783515 -1.386493 -1.143678 18 1 0 -0.082154 3.013308 0.080945 19 1 0 1.200271 0.149300 2.103200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349777 0.000000 3 C 2.462185 1.465884 0.000000 4 C 2.869130 2.515694 1.473606 0.000000 5 C 2.439176 2.828276 2.511106 1.466427 0.000000 6 C 1.453438 2.432544 2.859289 2.462074 1.350390 7 H 4.610988 3.457963 2.160329 2.779786 4.223671 8 H 1.088070 2.135875 3.462964 3.955932 3.396333 9 H 2.132532 1.090541 2.184283 3.487621 3.918610 10 C 3.680298 2.444952 1.354965 2.474693 3.769987 11 C 4.226943 3.778815 2.482358 1.360647 2.452076 12 H 3.440927 3.918008 3.484800 2.185582 1.089837 13 H 2.182004 3.391825 3.948018 3.462968 2.134850 14 H 4.873929 4.653164 3.475907 2.142164 2.698361 15 S 4.906736 4.294240 3.213377 2.851141 3.788919 16 O 4.722074 3.780701 2.739874 3.065081 4.246726 17 O 4.873100 4.614143 3.858034 3.276993 3.673668 18 H 4.044432 2.701469 2.143486 3.469582 4.647272 19 H 4.932411 4.232534 2.789697 2.157063 3.451594 6 7 8 9 10 6 C 0.000000 7 H 4.924232 0.000000 8 H 2.182706 5.568625 0.000000 9 H 3.436903 3.719728 2.495421 0.000000 10 C 4.212769 1.083402 4.578092 2.642492 0.000000 11 C 3.686476 2.694746 5.312902 4.652277 2.917744 12 H 2.132227 4.928321 4.306588 5.008227 4.646613 13 H 1.089928 6.008074 2.460907 4.305345 5.300980 14 H 4.042533 3.723634 5.932371 5.600603 3.998471 15 S 4.686555 3.072188 5.873758 4.909346 3.216288 16 O 4.919712 2.202800 5.633110 4.115914 2.257638 17 O 4.442997 4.326088 5.737850 5.328509 4.243821 18 H 4.865976 1.804523 4.765586 2.441309 1.082478 19 H 4.605299 2.101174 6.014982 4.937151 2.708619 11 12 13 14 15 11 C 0.000000 12 H 2.651718 0.000000 13 H 4.583858 2.491254 0.000000 14 H 1.081892 2.438548 4.761199 0.000000 15 S 2.430256 4.113377 5.566743 2.884917 0.000000 16 O 2.959770 4.859624 5.917679 3.769963 1.433301 17 O 3.110557 3.825832 5.119377 3.247754 1.420276 18 H 3.990556 5.595347 5.927304 5.068503 3.934730 19 H 1.082794 3.712875 5.561209 1.802582 2.581002 16 17 18 19 16 O 0.000000 17 O 2.604555 0.000000 18 H 2.712505 4.933425 0.000000 19 H 2.804041 3.638826 3.733185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213987 0.7961890 0.6795723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4979628783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675991210682E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-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 -0.000133617 -0.000166676 -0.000200829 2 6 -0.000546656 0.000091359 0.000148500 3 6 -0.000711469 0.000375596 0.000482990 4 6 -0.000451610 0.000226216 0.000434626 5 6 -0.000054495 -0.000038094 -0.000054749 6 6 0.000025799 -0.000170707 -0.000232550 7 1 -0.000110126 0.000068492 -0.000058615 8 1 0.000007455 -0.000034840 -0.000042981 9 1 -0.000060222 0.000002020 0.000005905 10 6 -0.002163553 0.001291086 0.001794810 11 6 -0.001622839 0.000414765 0.002183582 12 1 0.000008179 -0.000005441 -0.000018130 13 1 0.000020890 -0.000021734 -0.000041119 14 1 -0.000167100 0.000053542 0.000247730 15 16 0.002422771 -0.000856245 -0.003293859 16 8 0.003500883 -0.000481292 -0.001437645 17 8 0.000459461 -0.000884373 -0.000313839 18 1 -0.000345251 0.000122619 0.000362629 19 1 -0.000078501 0.000013706 0.000033544 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500883 RMS 0.000959424 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 = 0.000000838 at pt 33 Maximum DWI gradient std dev = 0.015863269 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.06276 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822795 0.156371 -0.752955 2 6 0 -1.993851 1.184756 -0.477684 3 6 0 -0.819246 1.024964 0.386239 4 6 0 -0.537906 -0.323038 0.916712 5 6 0 -1.472654 -1.395736 0.557971 6 6 0 -2.555205 -1.168047 -0.215583 7 1 0 0.840809 2.061001 1.297537 8 1 0 -3.701739 0.276890 -1.382984 9 1 0 -2.169998 2.182057 -0.882269 10 6 0 0.010594 2.071758 0.601974 11 6 0 0.580904 -0.602899 1.634804 12 1 0 -1.254569 -2.387864 0.952873 13 1 0 -3.256257 -1.963369 -0.468250 14 1 0 0.816965 -1.603963 1.969863 15 16 0 2.050350 -0.277133 -0.306325 16 8 0 1.806851 1.123526 -0.464612 17 8 0 1.785709 -1.390740 -1.145232 18 1 0 -0.106852 3.025722 0.104365 19 1 0 1.196678 0.152907 2.105353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349258 0.000000 3 C 2.463011 1.466831 0.000000 4 C 2.870250 2.517451 1.475690 0.000000 5 C 2.439353 2.828987 2.513209 1.467354 0.000000 6 C 1.454117 2.433002 2.860950 2.462849 1.349869 7 H 4.610220 3.457530 2.158616 2.780203 4.224701 8 H 1.088119 2.135573 3.463889 3.957063 3.396145 9 H 2.132198 1.090562 2.184607 3.489349 3.919334 10 C 3.678672 2.443406 1.353128 2.476884 3.771667 11 C 4.226470 3.779905 2.483802 1.358571 2.450563 12 H 3.441267 3.918756 3.486829 2.185960 1.089875 13 H 2.182256 3.391821 3.949595 3.463847 2.134614 14 H 4.874461 4.654904 3.477975 2.141395 2.697991 15 S 4.912733 4.303725 3.226404 2.863039 3.796029 16 O 4.738370 3.801218 2.762255 3.081962 4.259989 17 O 4.877063 4.622107 3.868698 3.284933 3.676663 18 H 4.042835 2.699759 2.142427 3.472738 4.649781 19 H 4.932149 4.232761 2.789227 2.155962 3.452248 6 7 8 9 10 6 C 0.000000 7 H 4.924347 0.000000 8 H 2.182935 5.568033 0.000000 9 H 3.437448 3.719028 2.495317 0.000000 10 C 4.212844 1.083135 4.576355 2.640100 0.000000 11 C 3.684903 2.697715 5.312448 4.653934 2.923317 12 H 2.131877 4.929686 4.306481 5.008986 4.648870 13 H 1.089886 6.008287 2.460477 4.305336 5.300937 14 H 4.041996 3.726198 5.932780 5.602727 4.004033 15 S 4.691812 3.082570 5.878151 4.918401 3.240817 16 O 4.933645 2.217491 5.648430 4.136454 2.294185 17 O 4.444927 4.332953 5.740174 5.336820 4.265284 18 H 4.866672 1.803443 4.763559 2.437579 1.082338 19 H 4.605246 2.102387 6.014844 4.937392 2.710891 11 12 13 14 15 11 C 0.000000 12 H 2.649546 0.000000 13 H 4.582305 2.491293 0.000000 14 H 1.081720 2.437216 4.760746 0.000000 15 S 2.456293 4.118647 5.570429 2.909080 0.000000 16 O 2.981784 4.869437 5.929923 3.787576 1.430452 17 O 3.130631 3.826171 5.119338 3.269211 1.419127 18 H 3.997767 5.598583 5.927703 5.076170 3.966237 19 H 1.082514 3.713804 5.561536 1.802535 2.594201 16 17 18 19 16 O 0.000000 17 O 2.604847 0.000000 18 H 2.757597 4.964717 0.000000 19 H 2.814095 3.646383 3.735801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124726 0.7922584 0.6770227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0884914754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725995929304E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-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 -0.000154300 -0.000179841 -0.000210384 2 6 -0.000623591 0.000092891 0.000204367 3 6 -0.000771870 0.000397513 0.000525275 4 6 -0.000495674 0.000264204 0.000469323 5 6 -0.000066665 -0.000013982 -0.000050750 6 6 0.000043989 -0.000188818 -0.000272641 7 1 -0.000110617 0.000069251 -0.000034771 8 1 0.000007073 -0.000036720 -0.000045404 9 1 -0.000069451 0.000003335 0.000014965 10 6 -0.002151299 0.001223346 0.001776224 11 6 -0.001640052 0.000510213 0.002146559 12 1 0.000009997 -0.000002603 -0.000017838 13 1 0.000027083 -0.000025599 -0.000048500 14 1 -0.000170078 0.000064439 0.000249697 15 16 0.002518704 -0.000914222 -0.003380389 16 8 0.003583510 -0.000465079 -0.001380347 17 8 0.000483378 -0.000937710 -0.000345915 18 1 -0.000335468 0.000111322 0.000355057 19 1 -0.000084668 0.000028059 0.000045472 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583510 RMS 0.000975593 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= -0.0002765883 Current lowest Hessian eigenvalue = 0.0000117457 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 67 Maximum DWI gradient std dev = 0.012438213 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32848 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823763 0.155444 -0.754300 2 6 0 -1.998160 1.185253 -0.476393 3 6 0 -0.823774 1.028028 0.389647 4 6 0 -0.540612 -0.321541 0.920033 5 6 0 -1.473319 -1.395831 0.557521 6 6 0 -2.554722 -1.169431 -0.217263 7 1 0 0.836383 2.064468 1.296638 8 1 0 -3.701461 0.274148 -1.386482 9 1 0 -2.175448 2.182448 -0.880781 10 6 0 -0.003294 2.078672 0.612950 11 6 0 0.570203 -0.599507 1.647883 12 1 0 -1.253783 -2.387993 0.951627 13 1 0 -3.254087 -1.965490 -0.472103 14 1 0 0.805276 -1.599173 1.987262 15 16 0 2.056261 -0.279150 -0.314216 16 8 0 1.823661 1.121045 -0.470815 17 8 0 1.787995 -1.395173 -1.146927 18 1 0 -0.130800 3.037319 0.127241 19 1 0 1.192248 0.157074 2.108223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348837 0.000000 3 C 2.463732 1.467627 0.000000 4 C 2.871182 2.518905 1.477439 0.000000 5 C 2.439473 2.829564 2.514992 1.468147 0.000000 6 C 1.454678 2.433403 2.862403 2.463534 1.349437 7 H 4.609489 3.457064 2.157072 2.780466 4.225481 8 H 1.088163 2.135325 3.464687 3.958008 3.395968 9 H 2.131914 1.090577 2.184879 3.490786 3.919921 10 C 3.677394 2.442203 1.351631 2.478717 3.773092 11 C 4.226044 3.780795 2.484995 1.356813 2.449287 12 H 3.441525 3.919366 3.488542 2.186283 1.089908 13 H 2.182470 3.391836 3.950973 3.464615 2.134425 14 H 4.874912 4.656380 3.479707 2.140732 2.697685 15 S 4.919064 4.313827 3.240176 2.875573 3.803267 16 O 4.755134 3.822364 2.785311 3.099243 4.273432 17 O 4.881279 4.630678 3.879986 3.293542 3.679852 18 H 4.041580 2.698436 2.141570 3.475401 4.651916 19 H 4.931773 4.232741 2.788621 2.154918 3.452744 6 7 8 9 10 6 C 0.000000 7 H 4.924388 0.000000 8 H 2.183118 5.567442 0.000000 9 H 3.437907 3.718360 2.495208 0.000000 10 C 4.212982 1.082907 4.574985 2.638230 0.000000 11 C 3.683578 2.700183 5.312040 4.655322 2.927906 12 H 2.131581 4.930744 4.306376 5.009602 4.650755 13 H 1.089846 6.008407 2.460123 4.305330 5.300967 14 H 4.041559 3.728296 5.933141 5.604556 4.008624 15 S 4.697145 3.094430 5.882794 4.928268 3.265077 16 O 4.947809 2.233530 5.664156 4.157826 2.330099 17 O 4.446844 4.341162 5.742660 5.345941 4.286430 18 H 4.867323 1.802602 4.761943 2.434645 1.082209 19 H 4.605137 2.103203 6.014571 4.937374 2.712508 11 12 13 14 15 11 C 0.000000 12 H 2.647713 0.000000 13 H 4.580988 2.491331 0.000000 14 H 1.081558 2.436083 4.760367 0.000000 15 S 2.482102 4.123830 5.573910 2.933295 0.000000 16 O 3.003388 4.879278 5.942241 3.805107 1.427996 17 O 3.150724 3.826491 5.118910 3.290971 1.418056 18 H 4.003782 5.601314 5.928089 5.082615 3.997135 19 H 1.082251 3.714586 5.561767 1.802438 2.608643 16 17 18 19 16 O 0.000000 17 O 2.605715 0.000000 18 H 2.801731 4.995224 0.000000 19 H 2.824776 3.655186 3.737721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037308 0.7882387 0.6744007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6772656367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775545433004E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-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 -0.000171293 -0.000187032 -0.000209346 2 6 -0.000679165 0.000094642 0.000254535 3 6 -0.000812862 0.000400306 0.000548142 4 6 -0.000529013 0.000293912 0.000486581 5 6 -0.000072855 0.000009526 -0.000042773 6 6 0.000062988 -0.000198882 -0.000305795 7 1 -0.000110003 0.000067591 -0.000013081 8 1 0.000005954 -0.000037190 -0.000045344 9 1 -0.000076932 0.000004746 0.000023964 10 6 -0.002055720 0.001119024 0.001688842 11 6 -0.001585878 0.000583226 0.002026433 12 1 0.000011345 0.000000184 -0.000016692 13 1 0.000032880 -0.000028324 -0.000054519 14 1 -0.000164660 0.000072154 0.000240016 15 16 0.002518964 -0.000945468 -0.003322919 16 8 0.003537682 -0.000442368 -0.001275312 17 8 0.000489139 -0.000942932 -0.000368245 18 1 -0.000312176 0.000097226 0.000331645 19 1 -0.000088397 0.000039662 0.000053869 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537682 RMS 0.000955476 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 = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010544807 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59419 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824892 0.154394 -0.755664 2 6 0 -2.002897 1.185816 -0.474718 3 6 0 -0.828793 1.031081 0.393285 4 6 0 -0.543718 -0.319763 0.923491 5 6 0 -1.473994 -1.395779 0.557139 6 6 0 -2.554126 -1.170887 -0.219230 7 1 0 0.831060 2.068125 1.296807 8 1 0 -3.701288 0.271280 -1.390054 9 1 0 -2.181636 2.182977 -0.878579 10 6 0 -0.016803 2.085207 0.623672 11 6 0 0.559689 -0.595564 1.660587 12 1 0 -1.252881 -2.387946 0.950429 13 1 0 -3.251435 -1.967899 -0.476549 14 1 0 0.793671 -1.593767 2.004510 15 16 0 2.062342 -0.281347 -0.322161 16 8 0 1.840710 1.118672 -0.476709 17 8 0 1.790370 -1.399725 -1.148783 18 1 0 -0.153809 3.048066 0.149286 19 1 0 1.187076 0.161824 2.111687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348494 0.000000 3 C 2.464360 1.468296 0.000000 4 C 2.871958 2.520112 1.478907 0.000000 5 C 2.439551 2.830036 2.516502 1.468823 0.000000 6 C 1.455145 2.433758 2.863671 2.464136 1.349077 7 H 4.608794 3.456600 2.155673 2.780536 4.225992 8 H 1.088202 2.135123 3.465375 3.958797 3.395804 9 H 2.131674 1.090587 2.185105 3.491982 3.920400 10 C 3.676407 2.441298 1.350403 2.480204 3.774268 11 C 4.225647 3.781494 2.485944 1.355317 2.448226 12 H 3.441724 3.919865 3.489986 2.186554 1.089937 13 H 2.182652 3.391868 3.952175 3.465285 2.134275 14 H 4.875308 4.657623 3.481130 2.140163 2.697479 15 S 4.925733 4.324582 3.254688 2.888715 3.810616 16 O 4.772367 3.844194 2.809058 3.116913 4.287023 17 O 4.885741 4.639856 3.891890 3.302818 3.683240 18 H 4.040662 2.697495 2.140880 3.477599 4.653707 19 H 4.931292 4.232492 2.787875 2.153923 3.453121 6 7 8 9 10 6 C 0.000000 7 H 4.924332 0.000000 8 H 2.183267 5.566871 0.000000 9 H 3.438298 3.717772 2.495102 0.000000 10 C 4.213151 1.082716 4.573933 2.636820 0.000000 11 C 3.682466 2.702076 5.311663 4.656449 2.931565 12 H 2.131331 4.931465 4.306279 5.010109 4.652285 13 H 1.089808 6.008414 2.459833 4.305330 5.301038 14 H 4.041237 3.729838 5.933475 5.606108 4.012286 15 S 4.702515 3.107593 5.887718 4.939012 3.289076 16 O 4.962152 2.250825 5.680318 4.180133 2.365456 17 O 4.448716 4.350537 5.745326 5.355893 4.307229 18 H 4.867945 1.801959 4.760748 2.432482 1.082086 19 H 4.604985 2.103511 6.014173 4.937102 2.713469 11 12 13 14 15 11 C 0.000000 12 H 2.646199 0.000000 13 H 4.579883 2.491370 0.000000 14 H 1.081406 2.435197 4.760096 0.000000 15 S 2.507586 4.128916 5.577142 2.957257 0.000000 16 O 3.024509 4.889110 5.954566 3.822311 1.425854 17 O 3.170775 3.826833 5.118058 3.312751 1.417054 18 H 4.008635 5.603572 5.928479 5.087848 4.027230 19 H 1.082009 3.715271 5.561931 1.802320 2.624139 16 17 18 19 16 O 0.000000 17 O 2.607018 0.000000 18 H 2.844739 5.024705 0.000000 19 H 2.835945 3.665114 3.738902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952111 0.7841389 0.6717081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2656358192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823173781356E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184551 -0.000188210 -0.000199939 2 6 -0.000716947 0.000096227 0.000296174 3 6 -0.000835544 0.000391881 0.000555625 4 6 -0.000550375 0.000314383 0.000491116 5 6 -0.000074704 0.000029802 -0.000033622 6 6 0.000081794 -0.000202947 -0.000330623 7 1 -0.000107807 0.000064344 0.000004780 8 1 0.000004312 -0.000036611 -0.000043382 9 1 -0.000082707 0.000006024 0.000032175 10 6 -0.001916018 0.001001815 0.001560031 11 6 -0.001488659 0.000631633 0.001859407 12 1 0.000012292 0.000002658 -0.000015130 13 1 0.000038021 -0.000029909 -0.000059052 14 1 -0.000153481 0.000076533 0.000222596 15 16 0.002454908 -0.000956077 -0.003164814 16 8 0.003409865 -0.000421689 -0.001148850 17 8 0.000481274 -0.000911539 -0.000384385 18 1 -0.000282095 0.000083229 0.000299012 19 1 -0.000089578 0.000048454 0.000058881 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409865 RMS 0.000912518 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 = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009165455 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.85991 # 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 -2.826191 0.153238 -0.757024 2 6 0 -2.008093 1.186454 -0.472657 3 6 0 -0.834303 1.034151 0.397151 4 6 0 -0.547208 -0.317713 0.927105 5 6 0 -1.474676 -1.395591 0.556819 6 6 0 -2.553394 -1.172418 -0.221485 7 1 0 0.824935 2.071928 1.297918 8 1 0 -3.701262 0.268293 -1.393637 9 1 0 -2.188617 2.183660 -0.875627 10 6 0 -0.029978 2.091402 0.634085 11 6 0 0.549382 -0.591110 1.672867 12 1 0 -1.251861 -2.387733 0.949282 13 1 0 -3.248274 -1.970592 -0.481609 14 1 0 0.782323 -1.587811 2.021372 15 16 0 2.068584 -0.283730 -0.330099 16 8 0 1.858007 1.116331 -0.482302 17 8 0 1.792826 -1.404331 -1.150827 18 1 0 -0.175787 3.057982 0.170275 19 1 0 1.181252 0.167151 2.115641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.464904 1.468859 0.000000 4 C 2.872603 2.521118 1.480139 0.000000 5 C 2.439601 2.830427 2.517781 1.469398 0.000000 6 C 1.455536 2.434075 2.864775 2.464663 1.348776 7 H 4.608132 3.456161 2.154398 2.780407 4.226243 8 H 1.088238 2.134958 3.465965 3.959457 3.395656 9 H 2.131473 1.090592 2.185292 3.492983 3.920797 10 C 3.675660 2.440645 1.349391 2.481375 3.775215 11 C 4.225272 3.782021 2.486666 1.354037 2.447358 12 H 3.441879 3.920282 3.491202 2.186781 1.089962 13 H 2.182810 3.391913 3.953221 3.465868 2.134153 14 H 4.875665 4.658664 3.482277 2.139678 2.697388 15 S 4.932751 4.336019 3.269932 2.902428 3.818056 16 O 4.790066 3.866748 2.833500 3.134959 4.300733 17 O 4.890442 4.649631 3.904387 3.312748 3.686827 18 H 4.040058 2.696910 2.140329 3.479377 4.655196 19 H 4.930720 4.232043 2.786998 2.152971 3.453410 6 7 8 9 10 6 C 0.000000 7 H 4.924173 0.000000 8 H 2.183390 5.566329 0.000000 9 H 3.438636 3.717294 2.495006 0.000000 10 C 4.213330 1.082557 4.573151 2.635804 0.000000 11 C 3.681536 2.703384 5.311308 4.657338 2.934381 12 H 2.131120 4.931856 4.306194 5.010532 4.653493 13 H 1.089772 6.008304 2.459593 4.305337 5.301132 14 H 4.041035 3.730803 5.933796 5.607412 4.015097 15 S 4.707892 3.121894 5.892959 4.950694 3.312833 16 O 4.976631 2.269269 5.696944 4.203458 2.400327 17 O 4.450515 4.360910 5.748184 5.366684 4.327664 18 H 4.868550 1.801479 4.759954 2.431016 1.081969 19 H 4.604800 2.103285 6.013668 4.936598 2.713821 11 12 13 14 15 11 C 0.000000 12 H 2.644977 0.000000 13 H 4.578966 2.491410 0.000000 14 H 1.081263 2.434575 4.759952 0.000000 15 S 2.532653 4.133884 5.580094 2.980690 0.000000 16 O 3.045095 4.898895 5.966842 3.838992 1.423966 17 O 3.190725 3.827225 5.116756 3.334311 1.416116 18 H 4.012421 5.605408 5.928886 5.091947 4.056429 19 H 1.081789 3.715893 5.562046 1.802199 2.640511 16 17 18 19 16 O 0.000000 17 O 2.608623 0.000000 18 H 2.886552 5.053017 0.000000 19 H 2.847498 3.676057 3.739372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869421 0.7799679 0.6689457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8546049546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 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) = -0.868029000463E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194416 -0.000184238 -0.000184097 2 6 -0.000739636 0.000097095 0.000328351 3 6 -0.000841647 0.000376958 0.000550700 4 6 -0.000559596 0.000325964 0.000485194 5 6 -0.000073133 0.000045927 -0.000025361 6 6 0.000098969 -0.000202227 -0.000346432 7 1 -0.000104078 0.000060368 0.000018131 8 1 0.000002337 -0.000035284 -0.000040063 9 1 -0.000086825 0.000006975 0.000039173 10 6 -0.001757528 0.000886415 0.001409288 11 6 -0.001368223 0.000656246 0.001670810 12 1 0.000012961 0.000004709 -0.000013513 13 1 0.000042300 -0.000030405 -0.000061989 14 1 -0.000138905 0.000077800 0.000200760 15 16 0.002350008 -0.000951595 -0.002940396 16 8 0.003232570 -0.000405691 -0.001017418 17 8 0.000463414 -0.000854316 -0.000396548 18 1 -0.000250068 0.000070781 0.000262348 19 1 -0.000088500 0.000054518 0.000061063 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232570 RMS 0.000856223 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008096120 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.12563 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827675 0.151992 -0.758354 2 6 0 -2.013768 1.187174 -0.470207 3 6 0 -0.840289 1.037261 0.401237 4 6 0 -0.551060 -0.315406 0.930875 5 6 0 -1.475354 -1.395280 0.556552 6 6 0 -2.552512 -1.174025 -0.224021 7 1 0 0.818107 2.075870 1.299814 8 1 0 -3.701423 0.265200 -1.397167 9 1 0 -2.196430 2.184504 -0.871905 10 6 0 -0.042865 2.097310 0.644136 11 6 0 0.539304 -0.586195 1.684679 12 1 0 -1.250713 -2.387365 0.948175 13 1 0 -3.244593 -1.973557 -0.487280 14 1 0 0.771368 -1.581382 2.037648 15 16 0 2.074984 -0.286303 -0.337962 16 8 0 1.875558 1.113960 -0.487608 17 8 0 1.795352 -1.408926 -1.153088 18 1 0 -0.196724 3.067128 0.190048 19 1 0 1.174860 0.173023 2.119997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347988 0.000000 3 C 2.465371 1.469334 0.000000 4 C 2.873140 2.521961 1.481174 0.000000 5 C 2.439632 2.830758 2.518866 1.469886 0.000000 6 C 1.455867 2.434360 2.865735 2.465121 1.348524 7 H 4.607503 3.455760 2.153236 2.780096 4.226261 8 H 1.088270 2.134823 3.466471 3.960008 3.395525 9 H 2.131307 1.090594 2.185447 3.493824 3.921134 10 C 3.675106 2.440198 1.348550 2.482273 3.775960 11 C 4.224912 3.782400 2.487189 1.352938 2.446658 12 H 3.442004 3.920636 3.492227 2.186968 1.089984 13 H 2.182948 3.391967 3.954132 3.466374 2.134056 14 H 4.875995 4.659530 3.483184 2.139266 2.697413 15 S 4.940132 4.348163 3.285887 2.916660 3.825557 16 O 4.808231 3.890054 2.858627 3.153356 4.314529 17 O 4.895371 4.659984 3.917443 3.323302 3.690605 18 H 4.039726 2.696630 2.139892 3.480792 4.656426 19 H 4.930074 4.231431 2.786012 2.152062 3.453630 6 7 8 9 10 6 C 0.000000 7 H 4.923917 0.000000 8 H 2.183491 5.565823 0.000000 9 H 3.438934 3.716934 2.494921 0.000000 10 C 4.213508 1.082426 4.572591 2.635113 0.000000 11 C 3.680762 2.704153 5.310971 4.658018 2.936469 12 H 2.130943 4.931950 4.306124 5.010894 4.654422 13 H 1.089740 6.008086 2.459394 4.305352 5.301237 14 H 4.040949 3.731230 5.934111 5.608496 4.017167 15 S 4.713253 3.137183 5.898555 4.963362 3.336377 16 O 4.991208 2.288744 5.714053 4.227864 2.434782 17 O 4.452220 4.372132 5.751243 5.378301 4.347728 18 H 4.869144 1.801126 4.759513 2.430142 1.081858 19 H 4.604591 2.102570 6.013074 4.935902 2.713651 11 12 13 14 15 11 C 0.000000 12 H 2.644014 0.000000 13 H 4.578215 2.491450 0.000000 14 H 1.081129 2.434208 4.759937 0.000000 15 S 2.557211 4.138704 5.582743 3.003360 0.000000 16 O 3.065116 4.908596 5.979022 3.855000 1.422288 17 O 3.210524 3.827683 5.114992 3.355455 1.415240 18 H 4.015275 5.606884 5.929316 5.095045 4.084723 19 H 1.081593 3.716470 5.562127 1.802089 2.657587 16 17 18 19 16 O 0.000000 17 O 2.610412 0.000000 18 H 2.927189 5.080102 0.000000 19 H 2.859361 3.687906 3.739224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789463 0.7757354 0.6661135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4449441395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 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) = -0.909680329539E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.76D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201508 -0.000176261 -0.000163463 2 6 -0.000749526 0.000096751 0.000351086 3 6 -0.000833277 0.000358441 0.000535631 4 6 -0.000557166 0.000329624 0.000470094 5 6 -0.000068650 0.000057908 -0.000019503 6 6 0.000113160 -0.000197599 -0.000353071 7 1 -0.000099163 0.000056322 0.000027003 8 1 0.000000181 -0.000033449 -0.000035849 9 1 -0.000089369 0.000007464 0.000044734 10 6 -0.001596206 0.000780943 0.001250586 11 6 -0.001238264 0.000660009 0.001477794 12 1 0.000013485 0.000006321 -0.000012124 13 1 0.000045566 -0.000029911 -0.000063271 14 1 -0.000122860 0.000076468 0.000177114 15 16 0.002221297 -0.000936359 -0.002676877 16 8 0.003028575 -0.000394215 -0.000890528 17 8 0.000438573 -0.000780888 -0.000405854 18 1 -0.000219213 0.000060367 0.000225428 19 1 -0.000085634 0.000058065 0.000061071 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028575 RMS 0.000793272 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007244479 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.39135 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829359 0.150672 -0.759622 2 6 0 -2.019937 1.187975 -0.467372 3 6 0 -0.846731 1.040426 0.405524 4 6 0 -0.555240 -0.312856 0.934784 5 6 0 -1.476014 -1.394855 0.556317 6 6 0 -2.551476 -1.175702 -0.226817 7 1 0 0.810668 2.079971 1.302324 8 1 0 -3.701815 0.262010 -1.400575 9 1 0 -2.205100 2.185509 -0.867413 10 6 0 -0.055513 2.102990 0.653771 11 6 0 0.529474 -0.580879 1.695992 12 1 0 -1.249417 -2.386855 0.947082 13 1 0 -3.240398 -1.976775 -0.493529 14 1 0 0.760907 -1.574569 2.053184 15 16 0 2.081538 -0.289078 -0.345681 16 8 0 1.893360 1.111507 -0.492641 17 8 0 1.797934 -1.413449 -1.155593 18 1 0 -0.216687 3.075591 0.208509 19 1 0 1.167981 0.179387 2.124682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347803 0.000000 3 C 2.465773 1.469737 0.000000 4 C 2.873584 2.522672 1.482045 0.000000 5 C 2.439650 2.831043 2.519788 1.470301 0.000000 6 C 1.456148 2.434619 2.866571 2.465518 1.348312 7 H 4.606908 3.455401 2.152179 2.779642 4.226092 8 H 1.088300 2.134712 3.466904 3.960468 3.395412 9 H 2.131169 1.090593 2.185577 3.494536 3.921426 10 C 3.674703 2.439913 1.347849 2.482944 3.776539 11 C 4.224567 3.782656 2.487545 1.351991 2.446099 12 H 3.442106 3.920942 3.493093 2.187122 1.090003 13 H 2.183069 3.392028 3.954926 3.466811 2.133977 14 H 4.876304 4.660251 3.483889 2.138920 2.697540 15 S 4.947891 4.361030 3.302521 2.931339 3.833082 16 O 4.826858 3.914125 2.884416 3.172065 4.328377 17 O 4.900522 4.670888 3.931011 3.334428 3.694552 18 H 4.039614 2.696594 2.139549 3.481906 4.657442 19 H 4.929376 4.230698 2.784952 2.151197 3.453797 6 7 8 9 10 6 C 0.000000 7 H 4.923584 0.000000 8 H 2.183576 5.565352 0.000000 9 H 3.439197 3.716685 2.494848 0.000000 10 C 4.213679 1.082321 4.572205 2.634679 0.000000 11 C 3.680117 2.704471 5.310649 4.658524 2.937957 12 H 2.130795 4.931802 4.306069 5.011211 4.655121 13 H 1.089710 6.007778 2.459227 4.305374 5.301346 14 H 4.040963 3.731209 5.934421 5.609391 4.018624 15 S 4.718585 3.153319 5.904546 4.977052 3.359744 16 O 5.005852 2.309122 5.731664 4.253388 2.468887 17 O 4.453821 4.384066 5.754513 5.390717 4.367426 18 H 4.869727 1.800874 4.759360 2.429741 1.081752 19 H 4.604364 2.101467 6.012418 4.935061 2.713073 11 12 13 14 15 11 C 0.000000 12 H 2.643269 0.000000 13 H 4.577604 2.491491 0.000000 14 H 1.081002 2.434065 4.760037 0.000000 15 S 2.581178 4.143327 5.585085 3.025079 0.000000 16 O 3.084554 4.918169 5.991073 3.870229 1.420790 17 O 3.230124 3.828199 5.112774 3.376038 1.414425 18 H 4.017355 5.608060 5.929763 5.097303 4.112172 19 H 1.081420 3.717008 5.562181 1.801994 2.675208 16 17 18 19 16 O 0.000000 17 O 2.612282 0.000000 18 H 2.966738 5.105973 0.000000 19 H 2.871480 3.700564 3.738585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712424 0.7714511 0.6632115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0372736513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 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) = -0.947979968981E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 -0.000206598 -0.000165442 -0.000139412 2 6 -0.000748647 0.000094893 0.000364847 3 6 -0.000812808 0.000338125 0.000512341 4 6 -0.000544153 0.000326666 0.000446854 5 6 -0.000061528 0.000066176 -0.000017000 6 6 0.000123343 -0.000189756 -0.000350931 7 1 -0.000093491 0.000052592 0.000031936 8 1 -0.000002068 -0.000031297 -0.000031091 9 1 -0.000090451 0.000007423 0.000048792 10 6 -0.001441589 0.000688827 0.001093796 11 6 -0.001108005 0.000647089 0.001291393 12 1 0.000014012 0.000007522 -0.000011161 13 1 0.000047731 -0.000028570 -0.000062928 14 1 -0.000106764 0.000073199 0.000153552 15 16 0.002080661 -0.000913568 -0.002395765 16 8 0.002813751 -0.000386057 -0.000772957 17 8 0.000409352 -0.000699194 -0.000412501 18 1 -0.000191244 0.000051913 0.000190728 19 1 -0.000081505 0.000059457 0.000059509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813751 RMS 0.000728300 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006574123 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.65707 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.831263 0.149292 -0.760789 2 6 0 -2.026604 1.188857 -0.464159 3 6 0 -0.853600 1.043659 0.409978 4 6 0 -0.559703 -0.310082 0.938797 5 6 0 -1.476633 -1.394328 0.556086 6 6 0 -2.550291 -1.177441 -0.229841 7 1 0 0.802702 2.084265 1.305271 8 1 0 -3.702486 0.258739 -1.403788 9 1 0 -2.214634 2.186664 -0.862168 10 6 0 -0.067970 2.108506 0.662948 11 6 0 0.519910 -0.575223 1.706782 12 1 0 -1.247941 -2.386218 0.945954 13 1 0 -3.235718 -1.980218 -0.500293 14 1 0 0.751006 -1.567454 2.067866 15 16 0 2.088239 -0.292060 -0.353191 16 8 0 1.911411 1.108928 -0.497411 17 8 0 1.800560 -1.417848 -1.158369 18 1 0 -0.235788 3.083472 0.225625 19 1 0 1.160690 0.186185 2.129634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347650 0.000000 3 C 2.466118 1.470081 0.000000 4 C 2.873953 2.523273 1.482781 0.000000 5 C 2.439661 2.831292 2.520575 1.470652 0.000000 6 C 1.456390 2.434855 2.867301 2.465860 1.348133 7 H 4.606346 3.455084 2.151219 2.779091 4.225785 8 H 1.088327 2.134620 3.467276 3.960852 3.395314 9 H 2.131054 1.090589 2.185688 3.495142 3.921682 10 C 3.674416 2.439748 1.347259 2.483438 3.776983 11 C 4.224238 3.782816 2.487771 1.351171 2.445654 12 H 3.442193 3.921211 3.493827 2.187249 1.090019 13 H 2.183176 3.392094 3.955618 3.467188 2.133913 14 H 4.876592 4.660849 3.484431 2.138630 2.697745 15 S 4.956049 4.374627 3.319787 2.946379 3.840585 16 O 4.845949 3.938966 2.910825 3.191032 4.342233 17 O 4.905893 4.682309 3.945034 3.346056 3.698636 18 H 4.039668 2.696737 2.139279 3.482779 4.658283 19 H 4.928650 4.229888 2.783853 2.150377 3.453918 6 7 8 9 10 6 C 0.000000 7 H 4.923195 0.000000 8 H 2.183647 5.564913 0.000000 9 H 3.439433 3.716530 2.494784 0.000000 10 C 4.213838 1.082237 4.571951 2.634436 0.000000 11 C 3.679580 2.704451 5.310345 4.658890 2.938978 12 H 2.130669 4.931476 4.306027 5.011491 4.655638 13 H 1.089682 6.007406 2.459086 4.305400 5.301455 14 H 4.041055 3.730854 5.934724 5.610127 4.019602 15 S 4.723883 3.170176 5.910975 4.991778 3.382971 16 O 5.020544 2.330275 5.749798 4.280048 2.502706 17 O 4.455319 4.396593 5.758011 5.403890 4.386772 18 H 4.870293 1.800698 4.759422 2.429690 1.081653 19 H 4.604126 2.100104 6.011723 4.934127 2.712212 11 12 13 14 15 11 C 0.000000 12 H 2.642699 0.000000 13 H 4.577111 2.491531 0.000000 14 H 1.080884 2.434101 4.760230 0.000000 15 S 2.604481 4.147694 5.587132 3.045708 0.000000 16 O 3.103402 4.927560 6.002980 3.884612 1.419449 17 O 3.249487 3.828743 5.110130 3.395959 1.413672 18 H 4.018825 5.608996 5.930219 5.098895 4.138882 19 H 1.081269 3.717506 5.562214 1.801917 2.693229 16 17 18 19 16 O 0.000000 17 O 2.614143 0.000000 18 H 3.005340 5.130695 0.000000 19 H 2.883817 3.713935 3.737603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638471 0.7671250 0.6602399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6321361691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 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) = -0.982963801874E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210482 -0.000152859 -0.000113083 2 6 -0.000738829 0.000091483 0.000370373 3 6 -0.000782767 0.000317084 0.000482556 4 6 -0.000522151 0.000318460 0.000416715 5 6 -0.000051977 0.000071269 -0.000018247 6 6 0.000128964 -0.000179337 -0.000340935 7 1 -0.000087469 0.000049316 0.000033756 8 1 -0.000004371 -0.000028982 -0.000026041 9 1 -0.000090218 0.000006863 0.000051383 10 6 -0.001298736 0.000610489 0.000945603 11 6 -0.000983371 0.000622115 0.001118105 12 1 0.000014637 0.000008369 -0.000010741 13 1 0.000048770 -0.000026558 -0.000061096 14 1 -0.000091547 0.000068686 0.000131321 15 16 0.001936125 -0.000885351 -0.002113518 16 8 0.002598932 -0.000379752 -0.000666450 17 8 0.000377922 -0.000615552 -0.000416232 18 1 -0.000166865 0.000045102 0.000159643 19 1 -0.000076568 0.000059153 0.000056890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598932 RMS 0.000664421 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006074556 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.92279 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.833412 0.147867 -0.761813 2 6 0 -2.033766 1.189812 -0.460588 3 6 0 -0.860857 1.046964 0.414560 4 6 0 -0.564396 -0.307103 0.942863 5 6 0 -1.477185 -1.393709 0.555819 6 6 0 -2.548974 -1.179228 -0.233051 7 1 0 0.794284 2.088792 1.308494 8 1 0 -3.703490 0.255402 -1.406726 9 1 0 -2.225024 2.187949 -0.856211 10 6 0 -0.080285 2.113916 0.671635 11 6 0 0.510626 -0.569281 1.717031 12 1 0 -1.246240 -2.385469 0.944727 13 1 0 -3.230604 -1.983852 -0.507484 14 1 0 0.741699 -1.560114 2.081625 15 16 0 2.095082 -0.295257 -0.360431 16 8 0 1.929705 1.106189 -0.501923 17 8 0 1.803216 -1.422077 -1.161433 18 1 0 -0.254169 3.090874 0.241413 19 1 0 1.153053 0.193355 2.134801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347524 0.000000 3 C 2.466415 1.470376 0.000000 4 C 2.874257 2.523783 1.483405 0.000000 5 C 2.439665 2.831510 2.521249 1.470952 0.000000 6 C 1.456597 2.435070 2.867938 2.466156 1.347980 7 H 4.605816 3.454805 2.150352 2.778490 4.225388 8 H 1.088352 2.134544 3.467595 3.961173 3.395229 9 H 2.130958 1.090584 2.185785 3.495659 3.921908 10 C 3.674212 2.439669 1.346761 2.483799 3.777323 11 C 4.223927 3.782904 2.487899 1.350461 2.445298 12 H 3.442265 3.921447 3.494452 2.187355 1.090034 13 H 2.183271 3.392163 3.956225 3.467515 2.133860 14 H 4.876860 4.661346 3.484846 2.138387 2.698003 15 S 4.964627 4.388945 3.337625 2.961678 3.848012 16 O 4.865512 3.964568 2.937802 3.210193 4.356054 17 O 4.911491 4.694207 3.959444 3.358097 3.702809 18 H 4.039832 2.696999 2.139069 3.483463 4.658980 19 H 4.927916 4.229041 2.782753 2.149606 3.453999 6 7 8 9 10 6 C 0.000000 7 H 4.922772 0.000000 8 H 2.183708 5.564504 0.000000 9 H 3.439644 3.716449 2.494728 0.000000 10 C 4.213986 1.082169 4.571791 2.634331 0.000000 11 C 3.679131 2.704204 5.310059 4.659149 2.939655 12 H 2.130562 4.931032 4.305997 5.011741 4.656017 13 H 1.089657 6.006990 2.458966 4.305430 5.301559 14 H 4.041204 3.730283 5.935014 5.610731 4.020227 15 S 4.729152 3.187645 5.917887 5.007536 3.406097 16 O 5.035274 2.352084 5.768482 4.307841 2.536299 17 O 4.456728 4.409613 5.761763 5.417764 4.405787 18 H 4.870833 1.800578 4.759630 2.429880 1.081561 19 H 4.603880 2.098614 6.011013 4.933149 2.711186 11 12 13 14 15 11 C 0.000000 12 H 2.642265 0.000000 13 H 4.576710 2.491568 0.000000 14 H 1.080774 2.434265 4.760486 0.000000 15 S 2.627058 4.151729 5.588909 3.065150 0.000000 16 O 3.121657 4.936709 6.014746 3.898109 1.418246 17 O 3.268578 3.829258 5.107111 3.415157 1.412980 18 H 4.019837 5.609740 5.930670 5.099982 4.164982 19 H 1.081138 3.717959 5.562225 1.801858 2.711520 16 17 18 19 16 O 0.000000 17 O 2.615929 0.000000 18 H 3.043161 5.154371 0.000000 19 H 2.896337 3.727934 3.736416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567768 0.7627671 0.6571994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2300437740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 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) = -0.101478071362E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-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 -0.000213829 -0.000139422 -0.000085457 2 6 -0.000721743 0.000086686 0.000368593 3 6 -0.000745647 0.000296022 0.000447968 4 6 -0.000493117 0.000306317 0.000381234 5 6 -0.000040302 0.000073744 -0.000023098 6 6 0.000129928 -0.000166986 -0.000324410 7 1 -0.000081418 0.000046475 0.000033348 8 1 -0.000006708 -0.000026623 -0.000020891 9 1 -0.000088832 0.000005848 0.000052615 10 6 -0.001169737 0.000544566 0.000810118 11 6 -0.000867799 0.000589496 0.000961188 12 1 0.000015417 0.000008927 -0.000010899 13 1 0.000048729 -0.000024076 -0.000058023 14 1 -0.000077735 0.000063549 0.000111133 15 16 0.001792870 -0.000853130 -0.001842209 16 8 0.002391214 -0.000374060 -0.000570987 17 8 0.000346066 -0.000534513 -0.000416570 18 1 -0.000146104 0.000039565 0.000132748 19 1 -0.000071252 0.000057616 0.000053598 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391214 RMS 0.000603617 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005744357 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.18851 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.835837 0.146412 -0.762648 2 6 0 -2.041411 1.190831 -0.456685 3 6 0 -0.868460 1.050343 0.419218 4 6 0 -0.569261 -0.303938 0.946922 5 6 0 -1.477637 -1.393007 0.555472 6 6 0 -2.547550 -1.181048 -0.236395 7 1 0 0.785472 2.093589 1.311856 8 1 0 -3.704887 0.252016 -1.409301 9 1 0 -2.236240 2.189340 -0.849599 10 6 0 -0.092503 2.119271 0.679817 11 6 0 0.501629 -0.563103 1.726730 12 1 0 -1.244257 -2.384628 0.943319 13 1 0 -3.225120 -1.987638 -0.514990 14 1 0 0.733000 -1.552608 2.094428 15 16 0 2.102056 -0.298671 -0.367353 16 8 0 1.948235 1.103268 -0.506173 17 8 0 1.805890 -1.426104 -1.164795 18 1 0 -0.271980 3.097892 0.255932 19 1 0 1.145130 0.200845 2.140136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347419 0.000000 3 C 2.466672 1.470632 0.000000 4 C 2.874510 2.524217 1.483936 0.000000 5 C 2.439664 2.831700 2.521829 1.471208 0.000000 6 C 1.456777 2.435265 2.868498 2.466412 1.347849 7 H 4.605317 3.454559 2.149571 2.777879 4.224942 8 H 1.088376 2.134480 3.467871 3.961442 3.395156 9 H 2.130876 1.090578 2.185871 3.496103 3.922106 10 C 3.674065 2.439647 1.346339 2.484066 3.777586 11 C 4.223635 3.782941 2.487959 1.349842 2.445011 12 H 3.442326 3.921655 3.494987 2.187443 1.090047 13 H 2.183356 3.392231 3.956756 3.467797 2.133816 14 H 4.877104 4.661759 3.485163 2.138185 2.698291 15 S 4.973645 4.403966 3.355965 2.977126 3.855305 16 O 4.885559 3.990914 2.965285 3.229473 4.369791 17 O 4.917332 4.706538 3.974171 3.370453 3.707016 18 H 4.040063 2.697330 2.138904 3.484005 4.659561 19 H 4.927191 4.228190 2.781681 2.148884 3.454045 6 7 8 9 10 6 C 0.000000 7 H 4.922334 0.000000 8 H 2.183760 5.564119 0.000000 9 H 3.439833 3.716423 2.494677 0.000000 10 C 4.214120 1.082116 4.571693 2.634318 0.000000 11 C 3.678751 2.703831 5.309792 4.659329 2.940094 12 H 2.130470 4.930523 4.305974 5.011963 4.656295 13 H 1.089634 6.006549 2.458865 4.305461 5.301656 14 H 4.041386 3.729602 5.935287 5.611226 4.020607 15 S 4.734404 3.205627 5.925327 5.024298 3.429154 16 O 5.050046 2.374443 5.787751 4.336741 2.569717 17 O 4.458074 4.423041 5.765808 5.432274 4.424497 18 H 4.871338 1.800501 4.759923 2.430223 1.081476 19 H 4.603631 2.097112 6.010307 4.932169 2.710097 11 12 13 14 15 11 C 0.000000 12 H 2.641932 0.000000 13 H 4.576381 2.491603 0.000000 14 H 1.080673 2.434514 4.760780 0.000000 15 S 2.648863 4.155345 5.590457 3.083348 0.000000 16 O 3.139318 4.945549 6.026390 3.910703 1.417168 17 O 3.287368 3.829662 5.103786 3.433604 1.412350 18 H 4.020523 5.610335 5.931102 5.100707 4.190605 19 H 1.081025 3.718362 5.562215 1.801816 2.729968 16 17 18 19 16 O 0.000000 17 O 2.617588 0.000000 18 H 3.080370 5.177118 0.000000 19 H 2.909003 3.742478 3.735144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500477 0.7583871 0.6540910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8315109800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 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) = -0.104364306820E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217061 -0.000125888 -0.000057455 2 6 -0.000698921 0.000080837 0.000360673 3 6 -0.000703795 0.000275373 0.000410219 4 6 -0.000459110 0.000291445 0.000342190 5 6 -0.000027031 0.000074110 -0.000030949 6 6 0.000126606 -0.000153351 -0.000302983 7 1 -0.000075542 0.000043955 0.000031500 8 1 -0.000009072 -0.000024311 -0.000015773 9 1 -0.000086480 0.000004484 0.000052673 10 6 -0.001054772 0.000488971 0.000689359 11 6 -0.000762975 0.000552917 0.000821682 12 1 0.000016353 0.000009270 -0.000011583 13 1 0.000047705 -0.000021321 -0.000054010 14 1 -0.000065537 0.000058276 0.000093280 15 16 0.001654129 -0.000817823 -0.001589981 16 8 0.002194892 -0.000368054 -0.000485701 17 8 0.000315129 -0.000459125 -0.000413114 18 1 -0.000128636 0.000034974 0.000110056 19 1 -0.000065881 0.000055261 0.000049918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194892 RMS 0.000547031 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005575177 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.45423 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838569 0.144939 -0.763244 2 6 0 -2.049523 1.191902 -0.452481 3 6 0 -0.876364 1.053792 0.423898 4 6 0 -0.574239 -0.300608 0.950904 5 6 0 -1.477953 -1.392236 0.554994 6 6 0 -2.546052 -1.182885 -0.239819 7 1 0 0.776319 2.098678 1.315244 8 1 0 -3.706745 0.248599 -1.411421 9 1 0 -2.248241 2.190808 -0.842408 10 6 0 -0.104663 2.124612 0.687487 11 6 0 0.492927 -0.556727 1.735875 12 1 0 -1.241932 -2.383714 0.941638 13 1 0 -3.219346 -1.991535 -0.522692 14 1 0 0.724908 -1.544982 2.106267 15 16 0 2.109150 -0.302302 -0.373920 16 8 0 1.966994 1.100149 -0.510151 17 8 0 1.808575 -1.429907 -1.168455 18 1 0 -0.289358 3.104612 0.269267 19 1 0 1.136967 0.208614 2.145595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347331 0.000000 3 C 2.466894 1.470855 0.000000 4 C 2.874719 2.524587 1.484390 0.000000 5 C 2.439658 2.831866 2.522330 1.471427 0.000000 6 C 1.456933 2.435442 2.868989 2.466634 1.347735 7 H 4.604848 3.454342 2.148871 2.777286 4.224476 8 H 1.088398 2.134426 3.468110 3.961667 3.395091 9 H 2.130806 1.090571 2.185951 3.496484 3.922279 10 C 3.673958 2.439662 1.345978 2.484266 3.777790 11 C 4.223363 3.782943 2.487974 1.349303 2.444774 12 H 3.442377 3.921837 3.495447 2.187518 1.090060 13 H 2.183432 3.392298 3.957223 3.468042 2.133780 14 H 4.877325 4.662102 3.485408 2.138016 2.698588 15 S 4.983123 4.419658 3.374730 2.992614 3.862402 16 O 4.906110 4.017978 2.993206 3.248794 4.383397 17 O 4.923441 4.719260 3.989142 3.383017 3.711194 18 H 4.040324 2.697695 2.138773 3.484438 4.660047 19 H 4.926488 4.227360 2.780660 2.148212 3.454061 6 7 8 9 10 6 C 0.000000 7 H 4.921892 0.000000 8 H 2.183806 5.563754 0.000000 9 H 3.440001 3.716438 2.494632 0.000000 10 C 4.214239 1.082073 4.571634 2.634366 0.000000 11 C 3.678427 2.703408 5.309545 4.659451 2.940376 12 H 2.130390 4.929986 4.305957 5.012158 4.656499 13 H 1.089614 6.006096 2.458780 4.305491 5.301740 14 H 4.041586 3.728889 5.935539 5.611633 4.020826 15 S 4.739653 3.224038 5.933341 5.042016 3.452168 16 O 5.064869 2.397256 5.807645 4.366708 2.603002 17 O 4.459390 4.436804 5.770196 5.447351 4.442927 18 H 4.871803 1.800455 4.760258 2.430654 1.081397 19 H 4.603379 2.095684 6.009618 4.931215 2.709017 11 12 13 14 15 11 C 0.000000 12 H 2.641671 0.000000 13 H 4.576108 2.491633 0.000000 14 H 1.080580 2.434809 4.761090 0.000000 15 S 2.669859 4.158452 5.591826 3.100276 0.000000 16 O 3.156381 4.954008 6.037946 3.922389 1.416204 17 O 3.305829 3.829861 5.100238 3.451287 1.411781 18 H 4.020984 5.610812 5.931504 5.101179 4.215873 19 H 1.080928 3.718715 5.562182 1.801787 2.748479 16 17 18 19 16 O 0.000000 17 O 2.619092 0.000000 18 H 3.117128 5.199060 0.000000 19 H 2.921775 3.757492 3.733874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436763 0.7539942 0.6509166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4370685208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 0.000049 -0.000084 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) = -0.106979283178E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-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 -0.000220337 -0.000112866 -0.000029944 2 6 -0.000671786 0.000074337 0.000347936 3 6 -0.000659263 0.000255419 0.000370939 4 6 -0.000422208 0.000274826 0.000301428 5 6 -0.000012796 0.000072873 -0.000040905 6 6 0.000119640 -0.000139041 -0.000278349 7 1 -0.000069969 0.000041638 0.000028836 8 1 -0.000011411 -0.000022118 -0.000010826 9 1 -0.000083356 0.000002906 0.000051764 10 6 -0.000952903 0.000441597 0.000583712 11 6 -0.000669329 0.000515101 0.000699204 12 1 0.000017393 0.000009485 -0.000012686 13 1 0.000045859 -0.000018478 -0.000049410 14 1 -0.000054973 0.000053197 0.000077802 15 16 0.001521845 -0.000780137 -0.001361634 16 8 0.002012181 -0.000361216 -0.000409479 17 8 0.000286056 -0.000391012 -0.000405681 18 1 -0.000113968 0.000031072 0.000091245 19 1 -0.000060675 0.000052417 0.000046049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012181 RMS 0.000495195 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005556739 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.71995 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.841642 0.143460 -0.763555 2 6 0 -2.058076 1.193012 -0.448015 3 6 0 -0.884525 1.057305 0.428545 4 6 0 -0.579271 -0.297134 0.954745 5 6 0 -1.478102 -1.391404 0.554336 6 6 0 -2.544514 -1.184722 -0.243267 7 1 0 0.766865 2.104069 1.318574 8 1 0 -3.709129 0.245167 -1.412998 9 1 0 -2.260974 2.192323 -0.834716 10 6 0 -0.116794 2.129967 0.694649 11 6 0 0.484521 -0.550182 1.744464 12 1 0 -1.239202 -2.382746 0.939594 13 1 0 -3.213365 -1.995505 -0.530471 14 1 0 0.717413 -1.537263 2.117158 15 16 0 2.116349 -0.306142 -0.380110 16 8 0 1.985974 1.096824 -0.513837 17 8 0 1.811263 -1.433474 -1.172402 18 1 0 -0.306424 3.111103 0.281518 19 1 0 1.128605 0.216630 2.151137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347256 0.000000 3 C 2.467088 1.471053 0.000000 4 C 2.874891 2.524903 1.484780 0.000000 5 C 2.439649 2.832010 2.522763 1.471615 0.000000 6 C 1.457070 2.435603 2.869422 2.466826 1.347637 7 H 4.604407 3.454150 2.148244 2.776730 4.224011 8 H 1.088418 2.134379 3.468319 3.961856 3.395033 9 H 2.130745 1.090563 2.186024 3.496811 3.922429 10 C 3.673875 2.439701 1.345669 2.484422 3.777949 11 C 4.223110 3.782920 2.487960 1.348830 2.444575 12 H 3.442418 3.921996 3.495843 2.187582 1.090071 13 H 2.183502 3.392363 3.957633 3.468254 2.133748 14 H 4.877520 4.662387 3.485599 2.137876 2.698883 15 S 4.993080 4.435978 3.393841 3.008037 3.869245 16 O 4.927183 4.045729 3.021491 3.268078 4.396827 17 O 4.929849 4.732331 4.004284 3.395686 3.715282 18 H 4.040595 2.698069 2.138668 3.484789 4.660453 19 H 4.925813 4.226564 2.779703 2.147591 3.454051 6 7 8 9 10 6 C 0.000000 7 H 4.921456 0.000000 8 H 2.183845 5.563409 0.000000 9 H 3.440151 3.716484 2.494590 0.000000 10 C 4.214342 1.082038 4.571598 2.634454 0.000000 11 C 3.678148 2.702989 5.309317 4.659532 2.940559 12 H 2.130319 4.929446 4.305944 5.012329 4.656648 13 H 1.089594 6.005639 2.458709 4.305521 5.301810 14 H 4.041789 3.728200 5.935767 5.611965 4.020946 15 S 4.744921 3.242800 5.941969 5.060627 3.475150 16 O 5.079762 2.420434 5.828208 4.397687 2.636183 17 O 4.460714 4.450836 5.774985 5.462925 4.461099 18 H 4.872223 1.800431 4.760606 2.431131 1.081326 19 H 4.603126 2.094383 6.008955 4.930306 2.707994 11 12 13 14 15 11 C 0.000000 12 H 2.641463 0.000000 13 H 4.575877 2.491659 0.000000 14 H 1.080494 2.435126 4.761401 0.000000 15 S 2.690025 4.160964 5.593068 3.115931 0.000000 16 O 3.172840 4.962018 6.049455 3.933166 1.415342 17 O 3.323937 3.829750 5.096553 3.468211 1.411270 18 H 4.021295 5.611195 5.931869 5.101482 4.240890 19 H 1.080846 3.719019 5.562128 1.801770 2.766973 16 17 18 19 16 O 0.000000 17 O 2.620427 0.000000 18 H 3.153569 5.220313 0.000000 19 H 2.934605 3.772901 3.732661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376785 0.7495971 0.6476789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0472606866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 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) = -0.109347913759E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-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 -0.000223529 -0.000100803 -0.000003753 2 6 -0.000641630 0.000067598 0.000331813 3 6 -0.000613774 0.000236320 0.000331588 4 6 -0.000384228 0.000257313 0.000260658 5 6 0.000001621 0.000070500 -0.000051909 6 6 0.000109908 -0.000124598 -0.000252153 7 1 -0.000064738 0.000039423 0.000025776 8 1 -0.000013658 -0.000020095 -0.000006159 9 1 -0.000079662 0.000001240 0.000050136 10 6 -0.000862669 0.000400579 0.000492435 11 6 -0.000586523 0.000477824 0.000592589 12 1 0.000018455 0.000009649 -0.000014071 13 1 0.000043373 -0.000015689 -0.000044536 14 1 -0.000045934 0.000048493 0.000064552 15 16 0.001397169 -0.000740563 -0.001159194 16 8 0.001843800 -0.000353317 -0.000341260 17 8 0.000259386 -0.000330862 -0.000394446 18 1 -0.000101599 0.000027676 0.000075814 19 1 -0.000055770 0.000049311 0.000042120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843800 RMS 0.000448217 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668417 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.98567 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845086 0.141988 -0.763538 2 6 0 -2.067045 1.194147 -0.443323 3 6 0 -0.892897 1.060874 0.433106 4 6 0 -0.584307 -0.293536 0.958382 5 6 0 -1.478054 -1.390522 0.553453 6 6 0 -2.542975 -1.186546 -0.246690 7 1 0 0.757151 2.109758 1.321776 8 1 0 -3.712099 0.241736 -1.413950 9 1 0 -2.274380 2.193857 -0.826602 10 6 0 -0.128917 2.135353 0.701314 11 6 0 0.476413 -0.543490 1.752498 12 1 0 -1.236013 -2.381738 0.937100 13 1 0 -3.207261 -1.999511 -0.538218 14 1 0 0.710498 -1.529471 2.127124 15 16 0 2.123639 -0.310183 -0.385910 16 8 0 2.005165 1.093292 -0.517208 17 8 0 1.813955 -1.436803 -1.176616 18 1 0 -0.323276 3.117419 0.292786 19 1 0 1.120079 0.224869 2.156719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347192 0.000000 3 C 2.467255 1.471228 0.000000 4 C 2.875033 2.525171 1.485115 0.000000 5 C 2.439636 2.832134 2.523139 1.471778 0.000000 6 C 1.457190 2.435749 2.869804 2.466992 1.347550 7 H 4.603995 3.453984 2.147686 2.776218 4.223556 8 H 1.088438 2.134340 3.468501 3.962014 3.394980 9 H 2.130692 1.090555 2.186095 3.497090 3.922557 10 C 3.673809 2.439755 1.345402 2.484545 3.778072 11 C 4.222875 3.782882 2.487929 1.348415 2.444405 12 H 3.442452 3.922134 3.496186 2.187639 1.090082 13 H 2.183565 3.392426 3.957992 3.468436 2.133722 14 H 4.877692 4.662621 3.485751 2.137759 2.699168 15 S 5.003528 4.452880 3.413220 3.023304 3.875787 16 O 4.948797 4.074129 3.050068 3.287251 4.410041 17 O 4.936585 4.745712 4.019532 3.408362 3.719221 18 H 4.040859 2.698437 2.138583 3.485078 4.660793 19 H 4.925170 4.225811 2.778816 2.147018 3.454019 6 7 8 9 10 6 C 0.000000 7 H 4.921030 0.000000 8 H 2.183880 5.563084 0.000000 9 H 3.440285 3.716556 2.494551 0.000000 10 C 4.214428 1.082010 4.571577 2.634571 0.000000 11 C 3.677904 2.702602 5.309106 4.659580 2.940682 12 H 2.130257 4.928916 4.305932 5.012476 4.656755 13 H 1.089576 6.005184 2.458649 4.305550 5.301862 14 H 4.041989 3.727566 5.935970 5.612233 4.021006 15 S 4.750229 3.261839 5.951245 5.080059 3.498101 16 O 5.094744 2.443891 5.849479 4.429613 2.669268 17 O 4.462088 4.465074 5.780232 5.478931 4.479026 18 H 4.872598 1.800424 4.760947 2.431626 1.081260 19 H 4.602872 2.093239 6.008319 4.929449 2.707054 11 12 13 14 15 11 C 0.000000 12 H 2.641294 0.000000 13 H 4.575678 2.491681 0.000000 14 H 1.080416 2.435451 4.761703 0.000000 15 S 2.709350 4.162807 5.594240 3.130331 0.000000 16 O 3.188684 4.969516 6.060962 3.943037 1.414573 17 O 3.341667 3.829230 5.092818 3.484380 1.410813 18 H 4.021507 5.611502 5.932193 5.101673 4.265732 19 H 1.080776 3.719280 5.562052 1.801761 2.785385 16 17 18 19 16 O 0.000000 17 O 2.621595 0.000000 18 H 3.189798 5.240976 0.000000 19 H 2.947443 3.788633 3.731536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320690 0.7452037 0.6443809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6626341795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 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) = -0.111494402092E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226331 -0.000089981 0.000020391 2 6 -0.000609634 0.000060961 0.000313691 3 6 -0.000568679 0.000218202 0.000293418 4 6 -0.000346673 0.000239541 0.000221333 5 6 0.000015442 0.000067417 -0.000062958 6 6 0.000098364 -0.000110472 -0.000225797 7 1 -0.000059837 0.000037243 0.000022565 8 1 -0.000015723 -0.000018273 -0.000001863 9 1 -0.000075591 -0.000000406 0.000048034 10 6 -0.000782430 0.000364462 0.000414082 11 6 -0.000513767 0.000442063 0.000500282 12 1 0.000019426 0.000009839 -0.000015573 13 1 0.000040450 -0.000013054 -0.000039667 14 1 -0.000038262 0.000044238 0.000053301 15 16 0.001280727 -0.000699639 -0.000982664 16 8 0.001689443 -0.000344341 -0.000280191 17 8 0.000235361 -0.000278540 -0.000379816 18 1 -0.000091063 0.000024657 0.000063211 19 1 -0.000051223 0.000046085 0.000038222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689443 RMS 0.000405930 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005889007 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.25139 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848927 0.140528 -0.763159 2 6 0 -2.076404 1.195298 -0.438435 3 6 0 -0.901442 1.064487 0.437536 4 6 0 -0.589301 -0.289833 0.961763 5 6 0 -1.477790 -1.389597 0.552308 6 6 0 -2.541469 -1.188342 -0.250046 7 1 0 0.747221 2.115728 1.324792 8 1 0 -3.715706 0.238317 -1.414210 9 1 0 -2.288404 2.195386 -0.818135 10 6 0 -0.141040 2.140778 0.707490 11 6 0 0.468602 -0.536671 1.759980 12 1 0 -1.232325 -2.380704 0.934088 13 1 0 -3.201110 -2.003522 -0.545842 14 1 0 0.704144 -1.521621 2.136196 15 16 0 2.131003 -0.314409 -0.391319 16 8 0 2.024552 1.089559 -0.520237 17 8 0 1.816649 -1.439896 -1.181071 18 1 0 -0.339981 3.123599 0.303164 19 1 0 1.111423 0.233310 2.162297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347137 0.000000 3 C 2.467401 1.471385 0.000000 4 C 2.875147 2.525400 1.485405 0.000000 5 C 2.439621 2.832242 2.523466 1.471919 0.000000 6 C 1.457296 2.435881 2.870139 2.467135 1.347474 7 H 4.603611 3.453841 2.147188 2.775753 4.223116 8 H 1.088456 2.134306 3.468660 3.962145 3.394932 9 H 2.130645 1.090546 2.186162 3.497327 3.922666 10 C 3.673753 2.439818 1.345172 2.484645 3.778165 11 C 4.222656 3.782830 2.487888 1.348050 2.444257 12 H 3.442478 3.922255 3.496483 2.187690 1.090093 13 H 2.183623 3.392485 3.958306 3.468594 2.133698 14 H 4.877839 4.662813 3.485873 2.137661 2.699439 15 S 5.014473 4.470315 3.432795 3.038337 3.881991 16 O 4.970963 4.103135 3.078863 3.306248 4.423005 17 O 4.943681 4.759371 4.034828 3.420962 3.722964 18 H 4.041109 2.698792 2.138512 3.485316 4.661075 19 H 4.924558 4.225100 2.777999 2.146491 3.453971 6 7 8 9 10 6 C 0.000000 7 H 4.920617 0.000000 8 H 2.183911 5.562780 0.000000 9 H 3.440404 3.716651 2.494517 0.000000 10 C 4.214496 1.081987 4.571565 2.634708 0.000000 11 C 3.677690 2.702265 5.308909 4.659602 2.940771 12 H 2.130201 4.928402 4.305921 5.012602 4.656828 13 H 1.089560 6.004732 2.458600 4.305578 5.301895 14 H 4.042181 3.727001 5.936147 5.612446 4.021032 15 S 4.755598 3.281075 5.961193 5.100235 3.521009 16 O 5.109832 2.467535 5.871488 4.462419 2.702252 17 O 4.463549 4.479451 5.785992 5.495311 4.496714 18 H 4.872928 1.800427 4.761276 2.432127 1.081200 19 H 4.602620 2.092260 6.007712 4.928645 2.706208 11 12 13 14 15 11 C 0.000000 12 H 2.641156 0.000000 13 H 4.575505 2.491701 0.000000 14 H 1.080344 2.435775 4.761992 0.000000 15 S 2.727832 4.163923 5.595392 3.143505 0.000000 16 O 3.203903 4.976447 6.072508 3.952009 1.413887 17 O 3.358992 3.828218 5.089115 3.499801 1.410407 18 H 4.021654 5.611746 5.932473 5.101791 4.290451 19 H 1.080717 3.719506 5.561958 1.801760 2.803658 16 17 18 19 16 O 0.000000 17 O 2.622607 0.000000 18 H 3.225884 5.261130 0.000000 19 H 2.960229 3.804612 3.730512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268602 0.7408213 0.6410266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2837214821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 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) = -0.113441384129E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-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 -0.000228342 -0.000080507 0.000041919 2 6 -0.000576825 0.000054665 0.000294797 3 6 -0.000524979 0.000201103 0.000257375 4 6 -0.000310696 0.000221999 0.000184565 5 6 0.000027960 0.000063975 -0.000073221 6 6 0.000085933 -0.000097002 -0.000200368 7 1 -0.000055232 0.000035064 0.000019331 8 1 -0.000017520 -0.000016665 0.000002000 9 1 -0.000071317 -0.000001963 0.000045681 10 6 -0.000710574 0.000332157 0.000346895 11 6 -0.000450053 0.000408251 0.000420632 12 1 0.000020208 0.000010111 -0.000017056 13 1 0.000037277 -0.000010635 -0.000035005 14 1 -0.000031779 0.000040432 0.000043789 15 16 0.001172799 -0.000657863 -0.000830626 16 8 0.001548169 -0.000334407 -0.000225602 17 8 0.000213990 -0.000233466 -0.000362424 18 1 -0.000081968 0.000021928 0.000052901 19 1 -0.000047052 0.000042822 0.000034416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548169 RMS 0.000368001 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006210242 at pt 95 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.51711 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.853183 0.139088 -0.762391 2 6 0 -2.086128 1.196455 -0.433378 3 6 0 -0.910122 1.068137 0.441800 4 6 0 -0.594221 -0.286042 0.964848 5 6 0 -1.477297 -1.388635 0.550877 6 6 0 -2.540025 -1.190102 -0.253301 7 1 0 0.737124 2.121953 1.327561 8 1 0 -3.719987 0.234919 -1.413729 9 1 0 -2.302992 2.196892 -0.809366 10 6 0 -0.153160 2.146241 0.713183 11 6 0 0.461086 -0.529744 1.766912 12 1 0 -1.228112 -2.379650 0.930509 13 1 0 -3.194978 -2.007513 -0.553273 14 1 0 0.698332 -1.513721 2.144408 15 16 0 2.138429 -0.318805 -0.396345 16 8 0 2.044117 1.085630 -0.522896 17 8 0 1.819348 -1.442760 -1.185737 18 1 0 -0.356586 3.129669 0.312730 19 1 0 1.102667 0.241932 2.167830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.467528 1.471526 0.000000 4 C 2.875239 2.525593 1.485656 0.000000 5 C 2.439605 2.832335 2.523750 1.472042 0.000000 6 C 1.457390 2.436002 2.870434 2.467259 1.347407 7 H 4.603255 3.453723 2.146747 2.775334 4.222692 8 H 1.088473 2.134277 3.468801 3.962252 3.394887 9 H 2.130604 1.090537 2.186227 3.497527 3.922759 10 C 3.673705 2.439889 1.344972 2.484728 3.778232 11 C 4.222450 3.782768 2.487842 1.347727 2.444129 12 H 3.442500 3.922360 3.496739 2.187736 1.090103 13 H 2.183677 3.392541 3.958580 3.468730 2.133678 14 H 4.877963 4.662966 3.485971 2.137581 2.699695 15 S 5.025917 4.488236 3.452500 3.053079 3.887833 16 O 4.993681 4.132701 3.107809 3.325011 4.435689 17 O 4.951162 4.773284 4.050121 3.433413 3.726476 18 H 4.041344 2.699131 2.138452 3.485515 4.661307 19 H 4.923975 4.224430 2.777250 2.146008 3.453912 6 7 8 9 10 6 C 0.000000 7 H 4.920217 0.000000 8 H 2.183939 5.562500 0.000000 9 H 3.440512 3.716770 2.494487 0.000000 10 C 4.214547 1.081968 4.571560 2.634862 0.000000 11 C 3.677499 2.701984 5.308724 4.659600 2.940840 12 H 2.130151 4.927903 4.305910 5.012710 4.656870 13 H 1.089544 6.004286 2.458560 4.305606 5.301909 14 H 4.042363 3.726509 5.936297 5.612609 4.021041 15 S 4.761045 3.300424 5.971827 5.121087 3.543851 16 O 5.125037 2.491261 5.894251 4.496034 2.735107 17 O 4.465132 4.493890 5.792307 5.512023 4.514156 18 H 4.873215 1.800438 4.761587 2.432626 1.081146 19 H 4.602369 2.091448 6.007130 4.927888 2.705457 11 12 13 14 15 11 C 0.000000 12 H 2.641043 0.000000 13 H 4.575354 2.491718 0.000000 14 H 1.080278 2.436097 4.762266 0.000000 15 S 2.745479 4.164279 5.596570 3.155492 0.000000 16 O 3.218485 4.982774 6.084125 3.960085 1.413276 17 O 3.375886 3.826652 5.085510 3.514481 1.410045 18 H 4.021758 5.611934 5.932712 5.101860 4.315074 19 H 1.080669 3.719702 5.561849 1.801764 2.821741 16 17 18 19 16 O 0.000000 17 O 2.623478 0.000000 18 H 3.261862 5.280833 0.000000 19 H 2.972905 3.820763 3.729591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220622 0.7364561 0.6376203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9110235285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 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) = -0.115209462874E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229216 -0.000072363 0.000060515 2 6 -0.000544034 0.000048853 0.000276093 3 6 -0.000483339 0.000185030 0.000224080 4 6 -0.000277070 0.000205020 0.000151085 5 6 0.000038640 0.000060434 -0.000082120 6 6 0.000073399 -0.000084405 -0.000176613 7 1 -0.000050872 0.000032870 0.000016113 8 1 -0.000018970 -0.000015270 0.000005389 9 1 -0.000066978 -0.000003397 0.000043264 10 6 -0.000645670 0.000302877 0.000289095 11 6 -0.000394343 0.000376485 0.000352061 12 1 0.000020720 0.000010495 -0.000018407 13 1 0.000034027 -0.000008451 -0.000030691 14 1 -0.000026318 0.000037038 0.000035760 15 16 0.001073403 -0.000615734 -0.000700818 16 8 0.001418713 -0.000323675 -0.000176957 17 8 0.000195138 -0.000194811 -0.000343000 18 1 -0.000073993 0.000019434 0.000044406 19 1 -0.000043237 0.000039569 0.000030746 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418713 RMS 0.000334013 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006623526 at pt 95 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.78283 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857864 0.137670 -0.761220 2 6 0 -2.096196 1.197611 -0.428164 3 6 0 -0.918909 1.071812 0.445870 4 6 0 -0.599039 -0.282180 0.967609 5 6 0 -1.476574 -1.387640 0.549143 6 6 0 -2.538670 -1.191817 -0.256433 7 1 0 0.726920 2.128398 1.330016 8 1 0 -3.724963 0.231548 -1.412477 9 1 0 -2.318103 2.198362 -0.800327 10 6 0 -0.165263 2.151735 0.718390 11 6 0 0.453861 -0.522724 1.773299 12 1 0 -1.223369 -2.378578 0.926336 13 1 0 -3.188919 -2.011461 -0.560466 14 1 0 0.693040 -1.505785 2.151790 15 16 0 2.145906 -0.323350 -0.401000 16 8 0 2.063836 1.081518 -0.525159 17 8 0 1.822056 -1.445403 -1.190583 18 1 0 -0.373111 3.135645 0.321542 19 1 0 1.093843 0.250710 2.173276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347048 0.000000 3 C 2.467637 1.471654 0.000000 4 C 2.875311 2.525756 1.485874 0.000000 5 C 2.439587 2.832417 2.523997 1.472149 0.000000 6 C 1.457474 2.436112 2.870692 2.467364 1.347348 7 H 4.602927 3.453628 2.146355 2.774958 4.222282 8 H 1.088490 2.134252 3.468924 3.962338 3.394846 9 H 2.130569 1.090528 2.186290 3.497694 3.922837 10 C 3.673663 2.439967 1.344798 2.484796 3.778274 11 C 4.222254 3.782695 2.487793 1.347441 2.444016 12 H 3.442517 3.922451 3.496961 2.187779 1.090112 13 H 2.183727 3.392594 3.958817 3.468848 2.133661 14 H 4.878062 4.663084 3.486051 2.137514 2.699937 15 S 5.037858 4.506605 3.472284 3.067492 3.893307 16 O 5.016942 4.162782 3.136839 3.343491 4.448074 17 O 4.959045 4.787432 4.065371 3.445661 3.729737 18 H 4.041562 2.699454 2.138400 3.485680 4.661495 19 H 4.923416 4.223797 2.776564 2.145566 3.453844 6 7 8 9 10 6 C 0.000000 7 H 4.919830 0.000000 8 H 2.183964 5.562245 0.000000 9 H 3.440609 3.716910 2.494462 0.000000 10 C 4.214580 1.081953 4.571562 2.635032 0.000000 11 C 3.677328 2.701760 5.308546 4.659576 2.940898 12 H 2.130108 4.927414 4.305900 5.012802 4.656883 13 H 1.089530 6.003845 2.458528 4.305632 5.301902 14 H 4.042532 3.726090 5.936420 5.612725 4.021041 15 S 4.766590 3.319790 5.983152 5.142555 3.566592 16 O 5.140362 2.514950 5.917768 4.530392 2.767790 17 O 4.466864 4.508302 5.799209 5.529036 4.531337 18 H 4.873462 1.800454 4.761881 2.433122 1.081095 19 H 4.602121 2.090797 6.006570 4.927173 2.704799 11 12 13 14 15 11 C 0.000000 12 H 2.640954 0.000000 13 H 4.575220 2.491734 0.000000 14 H 1.080218 2.436417 4.762525 0.000000 15 S 2.762308 4.163868 5.597812 3.166340 0.000000 16 O 3.232417 4.988468 6.095835 3.967275 1.412729 17 O 3.392328 3.824497 5.082061 3.528425 1.409724 18 H 4.021833 5.612073 5.932909 5.101897 4.339604 19 H 1.080629 3.719877 5.561727 1.801771 2.839591 16 17 18 19 16 O 0.000000 17 O 2.624228 0.000000 18 H 3.297735 5.300121 0.000000 19 H 2.985411 3.837009 3.728769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176822 0.7321130 0.6341670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5449943101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 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) = -0.116817017787E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228716 -0.000065434 0.000076089 2 6 -0.000511879 0.000043575 0.000258239 3 6 -0.000444138 0.000169938 0.000193847 4 6 -0.000246265 0.000188787 0.000121266 5 6 0.000047174 0.000056969 -0.000089324 6 6 0.000061344 -0.000072777 -0.000154970 7 1 -0.000046721 0.000030663 0.000012926 8 1 -0.000020029 -0.000014073 0.000008304 9 1 -0.000062680 -0.000004704 0.000040921 10 6 -0.000586485 0.000276043 0.000239010 11 6 -0.000345645 0.000346704 0.000293126 12 1 0.000020915 0.000011002 -0.000019559 13 1 0.000030832 -0.000006498 -0.000026797 14 1 -0.000021725 0.000034002 0.000028990 15 16 0.000982355 -0.000573729 -0.000590607 16 8 0.001299715 -0.000312304 -0.000133784 17 8 0.000178588 -0.000161666 -0.000322276 18 1 -0.000066892 0.000017137 0.000037342 19 1 -0.000039749 0.000036363 0.000027257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299715 RMS 0.000303523 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007143644 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.04855 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.862974 0.136277 -0.759636 2 6 0 -2.106592 1.198761 -0.422800 3 6 0 -0.927776 1.075504 0.449729 4 6 0 -0.603741 -0.278259 0.970029 5 6 0 -1.475625 -1.386613 0.547100 6 6 0 -2.537422 -1.193483 -0.259432 7 1 0 0.716677 2.135023 1.332082 8 1 0 -3.730644 0.228208 -1.410438 9 1 0 -2.333705 2.199790 -0.791028 10 6 0 -0.177327 2.157247 0.723102 11 6 0 0.446921 -0.515631 1.779149 12 1 0 -1.218107 -2.377487 0.921559 13 1 0 -3.182973 -2.015353 -0.567393 14 1 0 0.688244 -1.497823 2.158375 15 16 0 2.153426 -0.328026 -0.405300 16 8 0 2.083680 1.077231 -0.527000 17 8 0 1.824781 -1.447832 -1.195579 18 1 0 -0.389560 3.141530 0.329641 19 1 0 1.084977 0.259621 2.178596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347013 0.000000 3 C 2.467732 1.471770 0.000000 4 C 2.875364 2.525891 1.486064 0.000000 5 C 2.439568 2.832488 2.524211 1.472243 0.000000 6 C 1.457550 2.436214 2.870918 2.467455 1.347296 7 H 4.602627 3.453556 2.146009 2.774620 4.221884 8 H 1.088506 2.134232 3.469034 3.962405 3.394807 9 H 2.130538 1.090518 2.186351 3.497831 3.922904 10 C 3.673626 2.440051 1.344646 2.484852 3.778292 11 C 4.222063 3.782612 2.487742 1.347186 2.443918 12 H 3.442530 3.922532 3.497151 2.187819 1.090122 13 H 2.183774 3.392644 3.959021 3.468948 2.133647 14 H 4.878137 4.663169 3.486116 2.137458 2.700167 15 S 5.050288 4.525389 3.492102 3.081555 3.898421 16 O 5.040724 4.193329 3.165891 3.361649 4.460142 17 O 4.967343 4.801806 4.080543 3.457670 3.732741 18 H 4.041763 2.699762 2.138354 3.485818 4.661641 19 H 4.922879 4.223194 2.775937 2.145162 3.453773 6 7 8 9 10 6 C 0.000000 7 H 4.919454 0.000000 8 H 2.183987 5.562016 0.000000 9 H 3.440697 3.717072 2.494441 0.000000 10 C 4.214595 1.081940 4.571568 2.635217 0.000000 11 C 3.677172 2.701593 5.308371 4.659528 2.940951 12 H 2.130069 4.926933 4.305891 5.012881 4.656867 13 H 1.089517 6.003407 2.458503 4.305659 5.301874 14 H 4.042689 3.725740 5.936512 5.612798 4.021039 15 S 4.772248 3.339065 5.995163 5.164590 3.589190 16 O 5.155804 2.538465 5.942025 4.565429 2.800239 17 O 4.468767 4.522589 5.806722 5.546333 4.548227 18 H 4.873670 1.800473 4.762159 2.433614 1.081049 19 H 4.601877 2.090303 6.006027 4.926491 2.704230 11 12 13 14 15 11 C 0.000000 12 H 2.640887 0.000000 13 H 4.575102 2.491750 0.000000 14 H 1.080162 2.436739 4.762769 0.000000 15 S 2.778340 4.162702 5.599153 3.176101 0.000000 16 O 3.245691 4.993516 6.107646 3.973586 1.412241 17 O 3.408299 3.821741 5.078809 3.541641 1.409438 18 H 4.021890 5.612165 5.933066 5.101914 4.364027 19 H 1.080597 3.720037 5.561597 1.801781 2.857172 16 17 18 19 16 O 0.000000 17 O 2.624876 0.000000 18 H 3.333478 5.319008 0.000000 19 H 2.997690 3.853280 3.728041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137255 0.7277961 0.6306717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1860315736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 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) = -0.118280214539E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-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 -0.000226749 -0.000059558 0.000088747 2 6 -0.000480768 0.000038829 0.000241642 3 6 -0.000407535 0.000155769 0.000166719 4 6 -0.000218459 0.000173393 0.000095170 5 6 0.000053470 0.000053672 -0.000094753 6 6 0.000050136 -0.000062149 -0.000135598 7 1 -0.000042750 0.000028446 0.000009772 8 1 -0.000020688 -0.000013053 0.000010773 9 1 -0.000058486 -0.000005903 0.000038741 10 6 -0.000532023 0.000251253 0.000195223 11 6 -0.000303089 0.000318780 0.000242599 12 1 0.000020784 0.000011621 -0.000020481 13 1 0.000027781 -0.000004754 -0.000023346 14 1 -0.000017875 0.000031275 0.000023283 15 16 0.000899283 -0.000532293 -0.000497302 16 8 0.001189889 -0.000300400 -0.000095626 17 8 0.000164108 -0.000133161 -0.000300910 18 1 -0.000060470 0.000015009 0.000031389 19 1 -0.000036558 0.000033226 0.000023957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189889 RMS 0.000276101 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007786922 at pt 143 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.31427 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868515 0.134912 -0.757635 2 6 0 -2.117305 1.199903 -0.417283 3 6 0 -0.936702 1.079204 0.453364 4 6 0 -0.608318 -0.274292 0.972103 5 6 0 -1.474463 -1.385555 0.544750 6 6 0 -2.536298 -1.195095 -0.262291 7 1 0 0.706474 2.141784 1.333668 8 1 0 -3.737028 0.224901 -1.407607 9 1 0 -2.349778 2.201171 -0.781464 10 6 0 -0.189321 2.162760 0.727300 11 6 0 0.440258 -0.508482 1.784470 12 1 0 -1.212349 -2.376372 0.916181 13 1 0 -3.177171 -2.019176 -0.574047 14 1 0 0.683917 -1.489848 2.164195 15 16 0 2.160988 -0.332812 -0.409263 16 8 0 2.103615 1.072785 -0.528396 17 8 0 1.827529 -1.450054 -1.200699 18 1 0 -0.405916 3.147322 0.337045 19 1 0 1.076097 0.268637 2.183755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346983 0.000000 3 C 2.467814 1.471876 0.000000 4 C 2.875400 2.526002 1.486229 0.000000 5 C 2.439550 2.832551 2.524395 1.472325 0.000000 6 C 1.457618 2.436307 2.871115 2.467531 1.347250 7 H 4.602351 3.453506 2.145703 2.774317 4.221492 8 H 1.088521 2.134215 3.469131 3.962453 3.394770 9 H 2.130512 1.090508 2.186411 3.497942 3.922960 10 C 3.673592 2.440140 1.344512 2.484897 3.778287 11 C 4.221875 3.782516 2.487691 1.346958 2.443833 12 H 3.442541 3.922604 3.497311 2.187857 1.090131 13 H 2.183819 3.392692 3.959195 3.469035 2.133634 14 H 4.878186 4.663221 3.486169 2.137412 2.700386 15 S 5.063203 4.544565 3.511923 3.095263 3.903193 16 O 5.065001 4.224296 3.194906 3.379452 4.471881 17 O 4.976068 4.816402 4.095613 3.469414 3.735493 18 H 4.041947 2.700057 2.138312 3.485931 4.661750 19 H 4.922359 4.222615 2.775362 2.144791 3.453700 6 7 8 9 10 6 C 0.000000 7 H 4.919087 0.000000 8 H 2.184008 5.561811 0.000000 9 H 3.440778 3.717256 2.494426 0.000000 10 C 4.214591 1.081930 4.571580 2.635416 0.000000 11 C 3.677030 2.701482 5.308194 4.659457 2.941006 12 H 2.130036 4.926450 4.305882 5.012948 4.656821 13 H 1.089504 6.002971 2.458484 4.305685 5.301824 14 H 4.042833 3.725457 5.936572 5.612827 4.021039 15 S 4.778036 3.358131 6.007856 5.187159 3.611594 16 O 5.171352 2.561649 5.966995 4.601088 2.832380 17 O 4.470861 4.536638 5.814859 5.563910 4.564788 18 H 4.873840 1.800493 4.762422 2.434105 1.081006 19 H 4.601635 2.089964 6.005495 4.925833 2.703747 11 12 13 14 15 11 C 0.000000 12 H 2.640842 0.000000 13 H 4.574996 2.491765 0.000000 14 H 1.080111 2.437066 4.762999 0.000000 15 S 2.793607 4.160810 5.600618 3.184832 0.000000 16 O 3.258299 4.997910 6.119559 3.979029 1.411803 17 O 3.423787 3.818390 5.075787 3.554144 1.409182 18 H 4.021934 5.612213 5.933182 5.101917 4.388315 19 H 1.080571 3.720189 5.561461 1.801793 2.874452 16 17 18 19 16 O 0.000000 17 O 2.625439 0.000000 18 H 3.369042 5.337490 0.000000 19 H 3.009686 3.869506 3.727402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101959 0.7235079 0.6271394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8344764478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 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) = -0.119613158550E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-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 -0.000223386 -0.000054566 0.000098777 2 6 -0.000450936 0.000034581 0.000226479 3 6 -0.000373509 0.000142444 0.000142547 4 6 -0.000193621 0.000158847 0.000072650 5 6 0.000057610 0.000050568 -0.000098508 6 6 0.000039955 -0.000052467 -0.000118475 7 1 -0.000038945 0.000026238 0.000006643 8 1 -0.000020961 -0.000012186 0.000012844 9 1 -0.000054434 -0.000007019 0.000036775 10 6 -0.000481512 0.000228195 0.000156551 11 6 -0.000265920 0.000292572 0.000199377 12 1 0.000020342 0.000012332 -0.000021165 13 1 0.000024929 -0.000003191 -0.000020326 14 1 -0.000014661 0.000028809 0.000018483 15 16 0.000823694 -0.000491818 -0.000418358 16 8 0.001088112 -0.000288056 -0.000062025 17 8 0.000151472 -0.000108498 -0.000279457 18 1 -0.000054593 0.000013036 0.000026306 19 1 -0.000033635 0.000030179 0.000020882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088112 RMS 0.000251354 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 = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008570120 at pt 143 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.57999 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874483 0.133573 -0.755215 2 6 0 -2.128328 1.201035 -0.411601 3 6 0 -0.945669 1.082901 0.456769 4 6 0 -0.612768 -0.270293 0.973827 5 6 0 -1.473106 -1.384466 0.542095 6 6 0 -2.535309 -1.196650 -0.265011 7 1 0 0.696398 2.148632 1.334674 8 1 0 -3.744113 0.221630 -1.403981 9 1 0 -2.366309 2.202506 -0.771611 10 6 0 -0.201206 2.168255 0.730954 11 6 0 0.433860 -0.501297 1.789275 12 1 0 -1.206124 -2.375231 0.910209 13 1 0 -3.171535 -2.022919 -0.580432 14 1 0 0.680031 -1.481873 2.169282 15 16 0 2.168591 -0.337691 -0.412906 16 8 0 2.123606 1.068190 -0.529323 17 8 0 1.830311 -1.452071 -1.205920 18 1 0 -0.422151 3.153014 0.343756 19 1 0 1.067223 0.277730 2.188724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346956 0.000000 3 C 2.467883 1.471973 0.000000 4 C 2.875422 2.526092 1.486373 0.000000 5 C 2.439531 2.832607 2.524553 1.472398 0.000000 6 C 1.457680 2.436393 2.871284 2.467595 1.347209 7 H 4.602096 3.453476 2.145434 2.774044 4.221103 8 H 1.088535 2.134201 3.469217 3.962485 3.394735 9 H 2.130491 1.090498 2.186470 3.498027 3.923009 10 C 3.673559 2.440235 1.344395 2.484931 3.778256 11 C 4.221685 3.782406 2.487641 1.346754 2.443760 12 H 3.442551 3.922667 3.497444 2.187895 1.090139 13 H 2.183861 3.392737 3.959341 3.469108 2.133624 14 H 4.878208 4.663243 3.486211 2.137374 2.700597 15 S 5.076600 4.564120 3.531719 3.108622 3.907649 16 O 5.089737 4.255637 3.223825 3.396872 4.483279 17 O 4.985227 4.831225 4.110558 3.480881 3.738006 18 H 4.042115 2.700339 2.138274 3.486023 4.661820 19 H 4.921850 4.222053 2.774834 2.144452 3.453629 6 7 8 9 10 6 C 0.000000 7 H 4.918723 0.000000 8 H 2.184028 5.561628 0.000000 9 H 3.440852 3.717460 2.494415 0.000000 10 C 4.214566 1.081922 4.571596 2.635630 0.000000 11 C 3.676897 2.701428 5.308010 4.659360 2.941064 12 H 2.130007 4.925961 4.305874 5.013005 4.656743 13 H 1.089493 6.002531 2.458471 4.305712 5.301748 14 H 4.042962 3.725239 5.936597 5.612815 4.021045 15 S 4.783969 3.376861 6.021224 5.210239 3.633747 16 O 5.186988 2.584330 5.992647 4.637317 2.864122 17 O 4.473163 4.550323 5.823634 5.581772 4.580972 18 H 4.873973 1.800514 4.762671 2.434597 1.080967 19 H 4.601397 2.089782 6.004968 4.925189 2.703348 11 12 13 14 15 11 C 0.000000 12 H 2.640820 0.000000 13 H 4.574901 2.491782 0.000000 14 H 1.080063 2.437402 4.763215 0.000000 15 S 2.808143 4.158234 5.602232 3.192595 0.000000 16 O 3.270234 5.001650 6.131564 3.983617 1.411410 17 O 3.438786 3.814468 5.073023 3.565954 1.408953 18 H 4.021973 5.612216 5.933256 5.101914 4.412426 19 H 1.080551 3.720337 5.561320 1.801805 2.891408 16 17 18 19 16 O 0.000000 17 O 2.625933 0.000000 18 H 3.404356 5.355548 0.000000 19 H 3.021350 3.885631 3.726849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070968 0.7192499 0.6235751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4906225178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 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) = -0.120828142867E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218799 -0.000050290 0.000106547 2 6 -0.000422475 0.000030787 0.000212791 3 6 -0.000341951 0.000129902 0.000121038 4 6 -0.000171589 0.000145138 0.000053413 5 6 0.000059799 0.000047639 -0.000100802 6 6 0.000030824 -0.000043662 -0.000103433 7 1 -0.000035316 0.000024050 0.000003544 8 1 -0.000020889 -0.000011452 0.000014578 9 1 -0.000050529 -0.000008088 0.000035039 10 6 -0.000434360 0.000206641 0.000122052 11 6 -0.000233492 0.000267948 0.000162517 12 1 0.000019626 0.000013107 -0.000021640 13 1 0.000022294 -0.000001781 -0.000017704 14 1 -0.000011995 0.000026567 0.000014456 15 16 0.000754997 -0.000452637 -0.000351511 16 8 0.000993482 -0.000275326 -0.000032520 17 8 0.000140483 -0.000086992 -0.000258324 18 1 -0.000049154 0.000011206 0.000021909 19 1 -0.000030956 0.000027244 0.000018048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993482 RMS 0.000228942 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009518742 at pt 143 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.84571 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880878 0.132265 -0.752372 2 6 0 -2.139657 1.202156 -0.405738 3 6 0 -0.954660 1.086586 0.459936 4 6 0 -0.617091 -0.266271 0.975206 5 6 0 -1.471572 -1.383346 0.539141 6 6 0 -2.534467 -1.198145 -0.267597 7 1 0 0.686543 2.155517 1.334984 8 1 0 -3.751895 0.218398 -1.399557 9 1 0 -2.383292 2.203797 -0.761437 10 6 0 -0.212936 2.173709 0.734026 11 6 0 0.427712 -0.494094 1.793580 12 1 0 -1.199467 -2.374057 0.903656 13 1 0 -3.166083 -2.026575 -0.586560 14 1 0 0.676551 -1.473914 2.173673 15 16 0 2.176241 -0.342642 -0.416246 16 8 0 2.143612 1.063462 -0.529758 17 8 0 1.833139 -1.453884 -1.211224 18 1 0 -0.438223 3.158593 0.349758 19 1 0 1.058371 0.286871 2.193482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.467942 1.472062 0.000000 4 C 2.875429 2.526161 1.486499 0.000000 5 C 2.439514 2.832658 2.524685 1.472463 0.000000 6 C 1.457738 2.436473 2.871427 2.467647 1.347172 7 H 4.601858 3.453464 2.145197 2.773799 4.220708 8 H 1.088548 2.134190 3.469292 3.962499 3.394703 9 H 2.130474 1.090488 2.186527 3.498089 3.923051 10 C 3.673526 2.440334 1.344291 2.484958 3.778199 11 C 4.221489 3.782280 2.487591 1.346571 2.443699 12 H 3.442560 3.922724 3.497551 2.187931 1.090147 13 H 2.183901 3.392779 3.959459 3.469170 2.133616 14 H 4.878201 4.663232 3.486244 2.137342 2.700801 15 S 5.090478 4.584047 3.551468 3.121645 3.911824 16 O 5.114898 4.287308 3.252586 3.413881 4.494326 17 O 4.994834 4.846283 4.125359 3.492066 3.740303 18 H 4.042266 2.700611 2.138237 3.486097 4.661854 19 H 4.921346 4.221501 2.774350 2.144140 3.453560 6 7 8 9 10 6 C 0.000000 7 H 4.918356 0.000000 8 H 2.184046 5.561464 0.000000 9 H 3.440922 3.717687 2.494410 0.000000 10 C 4.214518 1.081917 4.571614 2.635860 0.000000 11 C 3.676771 2.701433 5.307814 4.659235 2.941132 12 H 2.129982 4.925456 4.305868 5.013055 4.656629 13 H 1.089482 6.002079 2.458463 4.305739 5.301642 14 H 4.043078 3.725086 5.936583 5.612758 4.021060 15 S 4.790067 3.395115 6.035268 5.233818 3.655587 16 O 5.202693 2.606319 6.018944 4.674067 2.895361 17 O 4.475692 4.563511 5.833061 5.599931 4.596722 18 H 4.874067 1.800535 4.762906 2.435094 1.080930 19 H 4.601160 2.089764 6.004438 4.924550 2.703034 11 12 13 14 15 11 C 0.000000 12 H 2.640822 0.000000 13 H 4.574815 2.491800 0.000000 14 H 1.080018 2.437753 4.763418 0.000000 15 S 2.821988 4.155019 5.604022 3.199457 0.000000 16 O 3.281492 5.004736 6.143648 3.987365 1.411056 17 O 3.453298 3.810004 5.070543 3.577097 1.408746 18 H 4.022012 5.612175 5.933285 5.101911 4.436308 19 H 1.080536 3.720487 5.561176 1.801817 2.908023 16 17 18 19 16 O 0.000000 17 O 2.626370 0.000000 18 H 3.439331 5.373145 0.000000 19 H 3.032635 3.901604 3.726378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044324 0.7150228 0.6199836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1547362531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 0.000005 -0.000098 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) = -0.121935944040E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213235 -0.000046626 0.000112458 2 6 -0.000395386 0.000027411 0.000200514 3 6 -0.000312688 0.000118106 0.000101874 4 6 -0.000152111 0.000132197 0.000037086 5 6 0.000060317 0.000044845 -0.000101908 6 6 0.000022668 -0.000035624 -0.000090249 7 1 -0.000031886 0.000021900 0.000000481 8 1 -0.000020519 -0.000010832 0.000016047 9 1 -0.000046772 -0.000009133 0.000033543 10 6 -0.000390155 0.000186407 0.000090974 11 6 -0.000205267 0.000244809 0.000131203 12 1 0.000018678 0.000013932 -0.000021940 13 1 0.000019876 -0.000000500 -0.000015433 14 1 -0.000009799 0.000024512 0.000011092 15 16 0.000692591 -0.000414988 -0.000294767 16 8 0.000905304 -0.000262260 -0.000006661 17 8 0.000130968 -0.000068098 -0.000237840 18 1 -0.000044080 0.000009508 0.000018058 19 1 -0.000028505 0.000024436 0.000015467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905304 RMS 0.000208582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010658939 at pt 143 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.11143 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887702 0.130988 -0.749099 2 6 0 -2.151291 1.203266 -0.399673 3 6 0 -0.963655 1.090248 0.462856 4 6 0 -0.621291 -0.262241 0.976241 5 6 0 -1.469882 -1.382197 0.535892 6 6 0 -2.533785 -1.199579 -0.270052 7 1 0 0.677011 2.162386 1.334470 8 1 0 -3.760376 0.215210 -1.394321 9 1 0 -2.400727 2.205046 -0.750898 10 6 0 -0.224457 2.179098 0.736463 11 6 0 0.421798 -0.486892 1.797400 12 1 0 -1.192414 -2.372848 0.896525 13 1 0 -3.160835 -2.030134 -0.592444 14 1 0 0.673440 -1.465985 2.177403 15 16 0 2.183941 -0.347650 -0.419296 16 8 0 2.163591 1.058615 -0.529675 17 8 0 1.836027 -1.455489 -1.216594 18 1 0 -0.454079 3.164040 0.355018 19 1 0 1.049552 0.296031 2.198012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.467989 1.472144 0.000000 4 C 2.875421 2.526212 1.486608 0.000000 5 C 2.439497 2.832705 2.524794 1.472520 0.000000 6 C 1.457791 2.436548 2.871545 2.467688 1.347139 7 H 4.601632 3.453470 2.144989 2.773577 4.220302 8 H 1.088561 2.134182 3.469358 3.962497 3.394672 9 H 2.130461 1.090478 2.186584 3.498129 3.923087 10 C 3.673489 2.440439 1.344198 2.484976 3.778112 11 C 4.221283 3.782136 2.487541 1.346404 2.443650 12 H 3.442569 3.922775 3.497633 2.187967 1.090154 13 H 2.183939 3.392818 3.959551 3.469222 2.133609 14 H 4.878162 4.663188 3.486270 2.137315 2.701001 15 S 5.104844 4.604342 3.571149 3.134349 3.915750 16 O 5.140447 4.319263 3.281126 3.430453 4.505011 17 O 5.004905 4.861589 4.139994 3.502967 3.742408 18 H 4.042400 2.700874 2.138202 3.486155 4.661849 19 H 4.920841 4.220952 2.773906 2.143853 3.453497 6 7 8 9 10 6 C 0.000000 7 H 4.917978 0.000000 8 H 2.184065 5.561313 0.000000 9 H 3.440987 3.717937 2.494411 0.000000 10 C 4.214442 1.081913 4.571632 2.636108 0.000000 11 C 3.676649 2.701502 5.307600 4.659078 2.941214 12 H 2.129962 4.924926 4.305863 5.013097 4.656476 13 H 1.089472 6.001607 2.458460 4.305766 5.301504 14 H 4.043179 3.725000 5.936527 5.612657 4.021089 15 S 4.796352 3.412743 6.049991 5.257889 3.677039 16 O 5.218446 2.627407 6.045852 4.711289 2.925981 17 O 4.478469 4.576054 5.843163 5.618405 4.611968 18 H 4.874121 1.800556 4.763127 2.435602 1.080896 19 H 4.600923 2.089922 6.003899 4.923905 2.702807 11 12 13 14 15 11 C 0.000000 12 H 2.640849 0.000000 13 H 4.574736 2.491820 0.000000 14 H 1.079976 2.438126 4.763610 0.000000 15 S 2.835185 4.151215 5.606011 3.205484 0.000000 16 O 3.292068 5.007170 6.155795 3.990291 1.410736 17 O 3.467331 3.805033 5.068373 3.587608 1.408559 18 H 4.022056 5.612085 5.933266 5.101913 4.459896 19 H 1.080525 3.720644 5.561029 1.801828 2.924288 16 17 18 19 16 O 0.000000 17 O 2.626762 0.000000 18 H 3.473858 5.390232 0.000000 19 H 3.043500 3.917384 3.725991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022090 0.7108266 0.6163696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8270837353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 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) = -0.122946126980E-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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206976 -0.000043483 0.000116925 2 6 -0.000369622 0.000024424 0.000189568 3 6 -0.000285545 0.000107042 0.000084712 4 6 -0.000134913 0.000119970 0.000023266 5 6 0.000059440 0.000042147 -0.000102103 6 6 0.000015376 -0.000028262 -0.000078676 7 1 -0.000028686 0.000019796 -0.000002552 8 1 -0.000019891 -0.000010316 0.000017316 9 1 -0.000043147 -0.000010182 0.000032270 10 6 -0.000348593 0.000167345 0.000062742 11 6 -0.000180774 0.000223059 0.000104714 12 1 0.000017545 0.000014795 -0.000022112 13 1 0.000017651 0.000000673 -0.000013467 14 1 -0.000008008 0.000022620 0.000008294 15 16 0.000635885 -0.000379048 -0.000246430 16 8 0.000823082 -0.000248917 0.000015967 17 8 0.000122772 -0.000051366 -0.000218227 18 1 -0.000039324 0.000007940 0.000014652 19 1 -0.000026272 0.000021765 0.000013142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823082 RMS 0.000190050 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012022700 at pt 191 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.37715 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894960 0.129748 -0.745382 2 6 0 -2.163231 1.204365 -0.393381 3 6 0 -0.972637 1.093875 0.465518 4 6 0 -0.625373 -0.258215 0.976936 5 6 0 -1.468057 -1.381021 0.532349 6 6 0 -2.533277 -1.200948 -0.272379 7 1 0 0.667911 2.169183 1.332993 8 1 0 -3.769564 0.212076 -1.388252 9 1 0 -2.418614 2.206258 -0.739948 10 6 0 -0.235710 2.184392 0.738204 11 6 0 0.416097 -0.479715 1.800754 12 1 0 -1.184998 -2.371604 0.888818 13 1 0 -3.155811 -2.033587 -0.598099 14 1 0 0.670657 -1.458105 2.180510 15 16 0 2.191700 -0.352694 -0.422065 16 8 0 2.183496 1.053667 -0.529044 17 8 0 1.838991 -1.456879 -1.222019 18 1 0 -0.469655 3.169334 0.359486 19 1 0 1.040770 0.305178 2.202306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346898 0.000000 3 C 2.468026 1.472220 0.000000 4 C 2.875400 2.526246 1.486704 0.000000 5 C 2.439482 2.832748 2.524880 1.472572 0.000000 6 C 1.457841 2.436618 2.871638 2.467718 1.347110 7 H 4.601412 3.453492 2.144807 2.773378 4.219875 8 H 1.088573 2.134177 3.469414 3.962477 3.394643 9 H 2.130453 1.090467 2.186640 3.498147 3.923120 10 C 3.673446 2.440549 1.344115 2.484987 3.777993 11 C 4.221061 3.781969 2.487493 1.346253 2.443613 12 H 3.442579 3.922822 3.497689 2.188003 1.090160 13 H 2.183976 3.392853 3.959615 3.469264 2.133604 14 H 4.878089 4.663108 3.486289 2.137292 2.701199 15 S 5.119707 4.625006 3.590737 3.146749 3.919462 16 O 5.166348 4.351454 3.309372 3.446557 4.515319 17 O 5.015463 4.877155 4.154441 3.513586 3.744346 18 H 4.042515 2.701132 2.138168 3.486199 4.661805 19 H 4.920327 4.220397 2.773496 2.143589 3.453438 6 7 8 9 10 6 C 0.000000 7 H 4.917582 0.000000 8 H 2.184082 5.561172 0.000000 9 H 3.441050 3.718211 2.494419 0.000000 10 C 4.214335 1.081913 4.571649 2.636377 0.000000 11 C 3.676529 2.701643 5.307362 4.658885 2.941315 12 H 2.129946 4.924360 4.305861 5.013134 4.656279 13 H 1.089463 6.001104 2.458462 4.305794 5.301324 14 H 4.043264 3.724985 5.936424 5.612506 4.021136 15 S 4.802848 3.429580 6.065406 5.282450 3.698020 16 O 5.234225 2.647368 6.073338 4.748933 2.955845 17 O 4.481523 4.587793 5.853967 5.637213 4.626632 18 H 4.874131 1.800576 4.763335 2.436127 1.080864 19 H 4.600684 2.090274 6.003340 4.923241 2.702673 11 12 13 14 15 11 C 0.000000 12 H 2.640905 0.000000 13 H 4.574663 2.491843 0.000000 14 H 1.079936 2.438525 4.763791 0.000000 15 S 2.847775 4.146867 5.608232 3.210747 0.000000 16 O 3.301957 5.008949 6.167990 3.992413 1.410447 17 O 3.480896 3.799588 5.066548 3.597528 1.408388 18 H 4.022110 5.611943 5.933194 5.101924 4.483114 19 H 1.080517 3.720814 5.560879 1.801839 2.940196 16 17 18 19 16 O 0.000000 17 O 2.627116 0.000000 18 H 3.507812 5.406741 0.000000 19 H 3.053905 3.932939 3.725689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004358 0.7066614 0.6127379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5079639496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 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) = -0.123867329239E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200294 -0.000040812 0.000120299 2 6 -0.000345121 0.000021813 0.000179863 3 6 -0.000260338 0.000096726 0.000069241 4 6 -0.000119735 0.000108413 0.000011602 5 6 0.000057432 0.000039507 -0.000101662 6 6 0.000008815 -0.000021483 -0.000068463 7 1 -0.000025773 0.000017746 -0.000005556 8 1 -0.000019046 -0.000009895 0.000018455 9 1 -0.000039641 -0.000011248 0.000031213 10 6 -0.000309484 0.000149312 0.000036894 11 6 -0.000159590 0.000202634 0.000082387 12 1 0.000016263 0.000015691 -0.000022201 13 1 0.000015605 0.000001744 -0.000011767 14 1 -0.000006571 0.000020867 0.000005988 15 16 0.000584331 -0.000344976 -0.000205099 16 8 0.000746468 -0.000235345 0.000035753 17 8 0.000115772 -0.000036423 -0.000199621 18 1 -0.000034851 0.000006497 0.000011606 19 1 -0.000024243 0.000019234 0.000011064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746468 RMS 0.000173172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013644270 at pt 191 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.64286 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902663 0.128549 -0.741202 2 6 0 -2.175476 1.205452 -0.386838 3 6 0 -0.981579 1.097452 0.467906 4 6 0 -0.629339 -0.254212 0.977289 5 6 0 -1.466119 -1.379823 0.528507 6 6 0 -2.532962 -1.202249 -0.274580 7 1 0 0.659362 2.175848 1.330397 8 1 0 -3.779474 0.209007 -1.381313 9 1 0 -2.436951 2.207435 -0.728534 10 6 0 -0.246625 2.189560 0.739175 11 6 0 0.410588 -0.472587 1.803660 12 1 0 -1.177254 -2.370328 0.880526 13 1 0 -3.151038 -2.036922 -0.603534 14 1 0 0.668158 -1.450295 2.183032 15 16 0 2.199524 -0.357756 -0.424559 16 8 0 2.203276 1.048638 -0.527835 17 8 0 1.842050 -1.458043 -1.227489 18 1 0 -0.484871 3.174449 0.363096 19 1 0 1.032025 0.314276 2.206360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468051 1.472291 0.000000 4 C 2.875363 2.526262 1.486787 0.000000 5 C 2.439469 2.832789 2.524944 1.472619 0.000000 6 C 1.457888 2.436683 2.871706 2.467737 1.347084 7 H 4.601193 3.453530 2.144649 2.773198 4.219419 8 H 1.088584 2.134173 3.469461 3.962439 3.394615 9 H 2.130449 1.090456 2.186696 3.498142 3.923148 10 C 3.673393 2.440664 1.344041 2.484992 3.777836 11 C 4.220820 3.781775 2.487446 1.346115 2.443588 12 H 3.442590 3.922864 3.497719 2.188041 1.090165 13 H 2.184012 3.392885 3.959651 3.469297 2.133600 14 H 4.877976 4.662990 3.486302 2.137272 2.701399 15 S 5.135081 4.646037 3.610199 3.158855 3.922995 16 O 5.192562 4.383827 3.337243 3.462157 4.525234 17 O 5.026535 4.892996 4.168669 3.523921 3.746148 18 H 4.042610 2.701387 2.138135 3.486232 4.661717 19 H 4.919795 4.219826 2.773119 2.143344 3.453387 6 7 8 9 10 6 C 0.000000 7 H 4.917156 0.000000 8 H 2.184101 5.561034 0.000000 9 H 3.441110 3.718515 2.494434 0.000000 10 C 4.214190 1.081916 4.571661 2.636668 0.000000 11 C 3.676408 2.701865 5.307094 4.658648 2.941442 12 H 2.129935 4.923745 4.305861 5.013165 4.656031 13 H 1.089453 6.000556 2.458469 4.305823 5.301097 14 H 4.043334 3.725048 5.936267 5.612300 4.021206 15 S 4.809582 3.445449 6.081531 5.307495 3.718432 16 O 5.250008 2.665952 6.101370 4.786941 2.984800 17 O 4.484885 4.598554 5.865514 5.656371 4.640618 18 H 4.874094 1.800595 4.763530 2.436676 1.080834 19 H 4.600439 2.090847 6.002750 4.922545 2.702640 11 12 13 14 15 11 C 0.000000 12 H 2.640992 0.000000 13 H 4.574594 2.491870 0.000000 14 H 1.079898 2.438960 4.763962 0.000000 15 S 2.859796 4.142019 5.610716 3.215315 0.000000 16 O 3.311152 5.010069 6.180218 3.993752 1.410186 17 O 3.494005 3.793704 5.065110 3.606901 1.408232 18 H 4.022181 5.611745 5.933061 5.101951 4.505868 19 H 1.080511 3.721001 5.560724 1.801848 2.955742 16 17 18 19 16 O 0.000000 17 O 2.627442 0.000000 18 H 3.541041 5.422592 0.000000 19 H 3.063811 3.948237 3.725477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991258 0.7025274 0.6090937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1977453405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 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) = -0.124707508512E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193426 -0.000038589 0.000122883 2 6 -0.000321817 0.000019584 0.000171339 3 6 -0.000236925 0.000087229 0.000055198 4 6 -0.000106317 0.000097475 0.000001743 5 6 0.000054506 0.000036888 -0.000100825 6 6 0.000002872 -0.000015208 -0.000059387 7 1 -0.000023204 0.000015750 -0.000008549 8 1 -0.000018007 -0.000009568 0.000019528 9 1 -0.000036231 -0.000012343 0.000030360 10 6 -0.000272715 0.000132167 0.000013074 11 6 -0.000141349 0.000183477 0.000063655 12 1 0.000014864 0.000016624 -0.000022245 13 1 0.000013704 0.000002726 -0.000010288 14 1 -0.000005433 0.000019230 0.000004103 15 16 0.000537441 -0.000312880 -0.000169602 16 8 0.000675228 -0.000221606 0.000053045 17 8 0.000109861 -0.000022982 -0.000182115 18 1 -0.000030639 0.000005175 0.000008863 19 1 -0.000022413 0.000016853 0.000009220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675228 RMS 0.000157818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015573938 at pt 191 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.90857 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910822 0.127399 -0.736531 2 6 0 -2.188022 1.206528 -0.380016 3 6 0 -0.990455 1.100960 0.469999 4 6 0 -0.633194 -0.250249 0.977297 5 6 0 -1.464089 -1.378609 0.524364 6 6 0 -2.532861 -1.203477 -0.276652 7 1 0 0.651488 2.182316 1.326517 8 1 0 -3.790129 0.206018 -1.373456 9 1 0 -2.455733 2.208581 -0.716604 10 6 0 -0.257122 2.194564 0.739288 11 6 0 0.405249 -0.465536 1.806135 12 1 0 -1.169214 -2.369024 0.871634 13 1 0 -3.146548 -2.040127 -0.608757 14 1 0 0.665895 -1.442583 2.185006 15 16 0 2.207417 -0.362814 -0.426781 16 8 0 2.222875 1.043553 -0.526012 17 8 0 1.845225 -1.458964 -1.232994 18 1 0 -0.499638 3.179353 0.365767 19 1 0 1.023315 0.323288 2.210173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346871 0.000000 3 C 2.468065 1.472357 0.000000 4 C 2.875311 2.526260 1.486860 0.000000 5 C 2.439458 2.832829 2.524985 1.472662 0.000000 6 C 1.457934 2.436744 2.871747 2.467745 1.347061 7 H 4.600967 3.453582 2.144511 2.773036 4.218922 8 H 1.088594 2.134172 3.469499 3.962381 3.394588 9 H 2.130451 1.090445 2.186753 3.498113 3.923174 10 C 3.673328 2.440785 1.343973 2.484992 3.777635 11 C 4.220551 3.781548 2.487400 1.345988 2.443576 12 H 3.442604 3.922904 3.497722 2.188079 1.090169 13 H 2.184047 3.392914 3.959657 3.469320 2.133598 14 H 4.877820 4.662829 3.486310 2.137254 2.701603 15 S 5.150982 4.667430 3.629495 3.170674 3.926381 16 O 5.219051 4.416320 3.364643 3.477210 4.534739 17 O 5.038154 4.909124 4.182640 3.533969 3.747842 18 H 4.042684 2.701642 2.138102 3.486255 4.661581 19 H 4.919235 4.219227 2.772770 2.143117 3.453344 6 7 8 9 10 6 C 0.000000 7 H 4.916688 0.000000 8 H 2.184119 5.560896 0.000000 9 H 3.441169 3.718851 2.494459 0.000000 10 C 4.214001 1.081923 4.571667 2.636989 0.000000 11 C 3.676282 2.702181 5.306786 4.658361 2.941603 12 H 2.129929 4.923065 4.305864 5.013192 4.655724 13 H 1.089445 5.999949 2.458481 4.305854 5.300813 14 H 4.043387 3.725198 5.936050 5.612032 4.021305 15 S 4.816585 3.460152 6.098387 5.333014 3.738161 16 O 5.265771 2.682891 6.129914 4.825245 3.012672 17 O 4.488597 4.608147 5.877849 5.675895 4.653818 18 H 4.874002 1.800614 4.763712 2.437260 1.080806 19 H 4.600185 2.091671 6.002116 4.921801 2.702720 11 12 13 14 15 11 C 0.000000 12 H 2.641116 0.000000 13 H 4.574528 2.491903 0.000000 14 H 1.079862 2.439440 4.764126 0.000000 15 S 2.871284 4.136713 5.613505 3.219258 0.000000 16 O 3.319642 5.010525 6.192466 3.994331 1.409948 17 O 3.506670 3.787415 5.064111 3.615773 1.408087 18 H 4.022275 5.611481 5.932858 5.101998 4.528049 19 H 1.080507 3.721212 5.560563 1.801855 2.970919 16 17 18 19 16 O 0.000000 17 O 2.627743 0.000000 18 H 3.573372 5.437684 0.000000 19 H 3.073180 3.963251 3.725362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982958 0.6984258 0.6054432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8969024852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 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) = -0.125474144630E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186602 -0.000036794 0.000124949 2 6 -0.000299618 0.000017732 0.000163926 3 6 -0.000215174 0.000078641 0.000042373 4 6 -0.000094467 0.000087140 -0.000006602 5 6 0.000050839 0.000034286 -0.000099796 6 6 -0.000002551 -0.000009379 -0.000051246 7 1 -0.000021047 0.000013799 -0.000011552 8 1 -0.000016787 -0.000009328 0.000020589 9 1 -0.000032909 -0.000013472 0.000029705 10 6 -0.000238233 0.000115762 -0.000009015 11 6 -0.000125709 0.000165544 0.000047999 12 1 0.000013373 0.000017597 -0.000022284 13 1 0.000011931 0.000003615 -0.000009008 14 1 -0.000004550 0.000017691 0.000002578 15 16 0.000494829 -0.000282840 -0.000138968 16 8 0.000609189 -0.000207759 0.000068159 17 8 0.000104929 -0.000010828 -0.000165773 18 1 -0.000026675 0.000003973 0.000006373 19 1 -0.000020766 0.000014621 0.000007592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609189 RMS 0.000143894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017872980 at pt 287 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.17427 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919451 0.126307 -0.731339 2 6 0 -2.200862 1.207592 -0.372888 3 6 0 -0.999230 1.104380 0.471770 4 6 0 -0.636936 -0.246351 0.976953 5 6 0 -1.461990 -1.377388 0.519909 6 6 0 -2.533002 -1.204626 -0.278591 7 1 0 0.644423 2.188513 1.321174 8 1 0 -3.801554 0.203130 -1.364622 9 1 0 -2.474945 2.209699 -0.704103 10 6 0 -0.267111 2.199361 0.738447 11 6 0 0.400057 -0.458597 1.808196 12 1 0 -1.160916 -2.367701 0.862123 13 1 0 -3.142385 -2.043184 -0.613767 14 1 0 0.663817 -1.435001 2.186471 15 16 0 2.215382 -0.367845 -0.428727 16 8 0 2.242224 1.038440 -0.523538 17 8 0 1.848536 -1.459624 -1.238525 18 1 0 -0.513846 3.184009 0.367401 19 1 0 1.014638 0.332168 2.213748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346861 0.000000 3 C 2.468066 1.472420 0.000000 4 C 2.875240 2.526239 1.486923 0.000000 5 C 2.439449 2.832868 2.525003 1.472701 0.000000 6 C 1.457980 2.436802 2.871761 2.467742 1.347040 7 H 4.600728 3.453650 2.144393 2.772892 4.218370 8 H 1.088603 2.134173 3.469526 3.962299 3.394563 9 H 2.130458 1.090433 2.186811 3.498057 3.923197 10 C 3.673245 2.440914 1.343911 2.484987 3.777384 11 C 4.220246 3.781282 2.487355 1.345871 2.443579 12 H 3.442621 3.922940 3.497695 2.188120 1.090172 13 H 2.184082 3.392938 3.959630 3.469333 2.133597 14 H 4.877612 4.662617 3.486313 2.137237 2.701814 15 S 5.167423 4.689171 3.648570 3.182203 3.929650 16 O 5.245766 4.448856 3.391461 3.491665 4.543810 17 O 5.050358 4.925545 4.196307 3.543720 3.749458 18 H 4.042734 2.701902 2.138070 3.486269 4.661392 19 H 4.918634 4.218588 2.772446 2.142905 3.453310 6 7 8 9 10 6 C 0.000000 7 H 4.916164 0.000000 8 H 2.184139 5.560751 0.000000 9 H 3.441227 3.719227 2.494493 0.000000 10 C 4.213758 1.081935 4.571665 2.637344 0.000000 11 C 3.676150 2.702609 5.306429 4.658013 2.941805 12 H 2.129928 4.922303 4.305872 5.013215 4.655346 13 H 1.089436 5.999264 2.458498 4.305886 5.300459 14 H 4.043421 3.725448 5.935762 5.611691 4.021441 15 S 4.823888 3.473475 6.115998 5.358985 3.757075 16 O 5.281489 2.697888 6.158930 4.863757 3.039261 17 O 4.492702 4.616367 5.891025 5.695790 4.666107 18 H 4.873849 1.800634 4.763881 2.437890 1.080779 19 H 4.599917 2.092788 6.001423 4.920992 2.702925 11 12 13 14 15 11 C 0.000000 12 H 2.641282 0.000000 13 H 4.574463 2.491943 0.000000 14 H 1.079827 2.439975 4.764283 0.000000 15 S 2.882267 4.130993 5.616642 3.222643 0.000000 16 O 3.327414 5.010311 6.204721 3.994174 1.409732 17 O 3.518900 3.780757 5.063611 3.624191 1.407953 18 H 4.022398 5.611144 5.932575 5.102074 4.549524 19 H 1.080505 3.721454 5.560393 1.801861 2.985711 16 17 18 19 16 O 0.000000 17 O 2.628026 0.000000 18 H 3.604603 5.451896 0.000000 19 H 3.081967 3.977950 3.725353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979666 0.6943592 0.6017939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6060548371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 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) = -0.126174396397E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179984 -0.000035423 0.000126687 2 6 -0.000278475 0.000016295 0.000157618 3 6 -0.000194964 0.000071098 0.000030586 4 6 -0.000083978 0.000077405 -0.000013674 5 6 0.000046546 0.000031667 -0.000098759 6 6 -0.000007511 -0.000003939 -0.000043874 7 1 -0.000019382 0.000011881 -0.000014596 8 1 -0.000015385 -0.000009182 0.000021689 9 1 -0.000029653 -0.000014634 0.000029235 10 6 -0.000206036 0.000099920 -0.000029610 11 6 -0.000112369 0.000148806 0.000034954 12 1 0.000011803 0.000018612 -0.000022338 13 1 0.000010259 0.000004410 -0.000007888 14 1 -0.000003880 0.000016232 0.000001360 15 16 0.000456136 -0.000254925 -0.000112436 16 8 0.000548219 -0.000193902 0.000081391 17 8 0.000100905 0.000000248 -0.000150601 18 1 -0.000022954 0.000002888 0.000004093 19 1 -0.000019295 0.000012543 0.000006162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548219 RMS 0.000131334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020622057 at pt 287 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.43996 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928562 0.125284 -0.725589 2 6 0 -2.213979 1.208642 -0.365430 3 6 0 -1.007859 1.107688 0.473188 4 6 0 -0.640566 -0.242544 0.976251 5 6 0 -1.459849 -1.376170 0.515138 6 6 0 -2.533415 -1.205690 -0.280387 7 1 0 0.638307 2.194359 1.314184 8 1 0 -3.813774 0.200366 -1.354745 9 1 0 -2.494557 2.210793 -0.690981 10 6 0 -0.276493 2.203904 0.736543 11 6 0 0.394992 -0.451811 1.809857 12 1 0 -1.152401 -2.366371 0.851972 13 1 0 -3.138598 -2.046073 -0.618559 14 1 0 0.661873 -1.427589 2.187461 15 16 0 2.223415 -0.372820 -0.430390 16 8 0 2.261248 1.033333 -0.520375 17 8 0 1.852006 -1.460000 -1.244069 18 1 0 -0.527375 3.188373 0.367888 19 1 0 1.005991 0.340863 2.217085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346852 0.000000 3 C 2.468053 1.472479 0.000000 4 C 2.875149 2.526198 1.486978 0.000000 5 C 2.439444 2.832907 2.524996 1.472737 0.000000 6 C 1.458025 2.436857 2.871744 2.467725 1.347022 7 H 4.600468 3.453733 2.144293 2.772763 4.217749 8 H 1.088611 2.134176 3.469543 3.962191 3.394538 9 H 2.130471 1.090420 2.186870 3.497972 3.923219 10 C 3.673141 2.441053 1.343853 2.484978 3.777073 11 C 4.219898 3.780966 2.487310 1.345761 2.443598 12 H 3.442643 3.922975 3.497635 2.188163 1.090174 13 H 2.184116 3.392958 3.959566 3.469336 2.133597 14 H 4.877346 4.662348 3.486311 2.137220 2.702038 15 S 5.184411 4.711231 3.667355 3.193430 3.932832 16 O 5.272646 4.481338 3.417566 3.505464 4.552422 17 O 5.063179 4.942256 4.209611 3.553158 3.751029 18 H 4.042760 2.702170 2.138038 3.486275 4.661142 19 H 4.917979 4.217894 2.772146 2.142705 3.453288 6 7 8 9 10 6 C 0.000000 7 H 4.915568 0.000000 8 H 2.184160 5.560595 0.000000 9 H 3.441287 3.719650 2.494540 0.000000 10 C 4.213451 1.081952 4.571652 2.637742 0.000000 11 C 3.676006 2.703167 5.306011 4.657590 2.942060 12 H 2.129934 4.921436 4.305885 5.013234 4.654884 13 H 1.089427 5.998481 2.458520 4.305920 5.300023 14 H 4.043437 3.725813 5.935392 5.611266 4.021621 15 S 4.831522 3.485185 6.134380 5.385371 3.775020 16 O 5.297132 2.710632 6.188368 4.902367 3.064345 17 O 4.497252 4.622993 5.905094 5.716051 4.677342 18 H 4.873628 1.800654 4.764039 2.438580 1.080753 19 H 4.599630 2.094247 6.000654 4.920095 2.703275 11 12 13 14 15 11 C 0.000000 12 H 2.641497 0.000000 13 H 4.574399 2.491993 0.000000 14 H 1.079793 2.440580 4.764435 0.000000 15 S 2.892763 4.124903 5.620175 3.225538 0.000000 16 O 3.334448 5.009423 6.216970 3.993308 1.409537 17 O 3.530694 3.773772 5.063682 3.632199 1.407828 18 H 4.022558 5.610719 5.932199 5.102182 4.570140 19 H 1.080503 3.721734 5.560212 1.801865 3.000099 16 17 18 19 16 O 0.000000 17 O 2.628293 0.000000 18 H 3.634504 5.465092 0.000000 19 H 3.090125 3.992298 3.725461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981619 0.6903323 0.5981553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3259942162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 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) = -0.126815213628E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173721 -0.000034443 0.000128262 2 6 -0.000258300 0.000015281 0.000152391 3 6 -0.000176186 0.000064767 0.000019700 4 6 -0.000074690 0.000068286 -0.000019693 5 6 0.000041700 0.000029039 -0.000097852 6 6 -0.000012054 0.000001132 -0.000037108 7 1 -0.000018287 0.000009971 -0.000017716 8 1 -0.000013791 -0.000009124 0.000022871 9 1 -0.000026446 -0.000015819 0.000028941 10 6 -0.000176167 0.000084449 -0.000048906 11 6 -0.000101048 0.000133230 0.000024107 12 1 0.000010172 0.000019659 -0.000022427 13 1 0.000008677 0.000005101 -0.000006916 14 1 -0.000003384 0.000014838 0.000000403 15 16 0.000421105 -0.000229147 -0.000089371 16 8 0.000492177 -0.000180140 0.000093028 17 8 0.000097704 0.000010382 -0.000136615 18 1 -0.000019478 0.000001915 0.000001997 19 1 -0.000017984 0.000010624 0.000004906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492177 RMS 0.000120092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023913292 at pt 287 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.70564 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938163 0.124343 -0.719247 2 6 0 -2.227344 1.209678 -0.357621 3 6 0 -1.016295 1.110856 0.474218 4 6 0 -0.644079 -0.238862 0.975179 5 6 0 -1.457694 -1.374967 0.510044 6 6 0 -2.534133 -1.206661 -0.282029 7 1 0 0.633282 2.199768 1.305362 8 1 0 -3.826806 0.197755 -1.343758 9 1 0 -2.514521 2.211867 -0.677200 10 6 0 -0.285159 2.208137 0.733467 11 6 0 0.390036 -0.445226 1.811131 12 1 0 -1.143718 -2.365046 0.841165 13 1 0 -3.135245 -2.048772 -0.623118 14 1 0 0.660010 -1.420396 2.188012 15 16 0 2.231508 -0.377707 -0.431763 16 8 0 2.279855 1.028273 -0.516484 17 8 0 1.855657 -1.460068 -1.249613 18 1 0 -0.540086 3.192398 0.367108 19 1 0 0.997380 0.349313 2.220187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346844 0.000000 3 C 2.468024 1.472536 0.000000 4 C 2.875034 2.526134 1.487025 0.000000 5 C 2.439442 2.832948 2.524962 1.472772 0.000000 6 C 1.458071 2.436909 2.871693 2.467693 1.347006 7 H 4.600180 3.453835 2.144210 2.772650 4.217042 8 H 1.088618 2.134182 3.469548 3.962052 3.394514 9 H 2.130492 1.090405 2.186932 3.497854 3.923240 10 C 3.673011 2.441204 1.343799 2.484965 3.776691 11 C 4.219494 3.780591 2.487266 1.345658 2.443635 12 H 3.442670 3.923007 3.497539 2.188209 1.090174 13 H 2.184150 3.392974 3.959463 3.469328 2.133599 14 H 4.877010 4.662011 3.486305 2.137202 2.702279 15 S 5.201942 4.733566 3.685762 3.204335 3.935955 16 O 5.299615 4.513644 3.442806 3.518533 4.560547 17 O 5.076648 4.959242 4.222481 3.562263 3.752589 18 H 4.042759 2.702452 2.138005 3.486274 4.660822 19 H 4.917254 4.217128 2.771866 2.142518 3.453277 6 7 8 9 10 6 C 0.000000 7 H 4.914884 0.000000 8 H 2.184183 5.560421 0.000000 9 H 3.441347 3.720130 2.494601 0.000000 10 C 4.213070 1.081975 4.571626 2.638191 0.000000 11 C 3.675848 2.703879 5.305516 4.657079 2.942377 12 H 2.129947 4.920441 4.305903 5.013249 4.654324 13 H 1.089417 5.997577 2.458549 4.305957 5.299490 14 H 4.043430 3.726308 5.934924 5.610741 4.021853 15 S 4.839516 3.495040 6.153541 5.412109 3.791829 16 O 5.312661 2.720795 6.218155 4.940928 3.087678 17 O 4.502298 4.627796 5.920103 5.736655 4.687369 18 H 4.873327 1.800675 4.764187 2.439347 1.080729 19 H 4.599317 2.096104 5.999787 4.919086 2.703788 11 12 13 14 15 11 C 0.000000 12 H 2.641770 0.000000 13 H 4.574334 2.492054 0.000000 14 H 1.079761 2.441270 4.764585 0.000000 15 S 2.902783 4.118496 5.624154 3.228007 0.000000 16 O 3.340719 5.007862 6.229196 3.991764 1.409360 17 O 3.542048 3.766509 5.064402 3.639838 1.407710 18 H 4.022764 5.610195 5.931716 5.102332 4.589725 19 H 1.080503 3.722063 5.560017 1.801867 3.014045 16 17 18 19 16 O 0.000000 17 O 2.628547 0.000000 18 H 3.662818 5.477117 0.000000 19 H 3.097595 4.006247 3.725698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989073 0.6863524 0.5945394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0577078938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 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) = -0.127403407668E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-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 -0.000167893 -0.000033812 0.000129768 2 6 -0.000239031 0.000014698 0.000148238 3 6 -0.000158698 0.000059831 0.000009632 4 6 -0.000066498 0.000059783 -0.000024846 5 6 0.000036389 0.000026418 -0.000097170 6 6 -0.000016222 0.000005849 -0.000030811 7 1 -0.000017837 0.000008050 -0.000020944 8 1 -0.000011998 -0.000009145 0.000024162 9 1 -0.000023298 -0.000016998 0.000028814 10 6 -0.000148708 0.000069129 -0.000067083 11 6 -0.000091464 0.000118794 0.000015082 12 1 0.000008489 0.000020722 -0.000022560 13 1 0.000007171 0.000005680 -0.000006066 14 1 -0.000003033 0.000013495 -0.000000335 15 16 0.000389537 -0.000205541 -0.000069216 16 8 0.000440911 -0.000166523 0.000103329 17 8 0.000095243 0.000019659 -0.000123841 18 1 -0.000016252 0.000001040 0.000000048 19 1 -0.000016810 0.000008871 0.000003800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440911 RMS 0.000110137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027842231 at pt 287 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.97131 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948250 0.123499 -0.712282 2 6 0 -2.240914 1.210698 -0.349450 3 6 0 -1.024478 1.113853 0.474824 4 6 0 -0.647468 -0.235339 0.973730 5 6 0 -1.455559 -1.373796 0.504627 6 6 0 -2.535190 -1.207529 -0.283499 7 1 0 0.629485 2.204642 1.294538 8 1 0 -3.840655 0.195327 -1.331602 9 1 0 -2.534765 2.212923 -0.662731 10 6 0 -0.292998 2.212002 0.729111 11 6 0 0.385176 -0.438895 1.812027 12 1 0 -1.134930 -2.363746 0.829696 13 1 0 -3.132392 -2.051255 -0.627425 14 1 0 0.658176 -1.413478 2.188159 15 16 0 2.239645 -0.382471 -0.432833 16 8 0 2.297938 1.023305 -0.511835 17 8 0 1.859505 -1.459801 -1.255140 18 1 0 -0.551837 3.196029 0.364945 19 1 0 0.988815 0.357451 2.223047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346838 0.000000 3 C 2.467979 1.472591 0.000000 4 C 2.874891 2.526044 1.487065 0.000000 5 C 2.439444 2.832991 2.524899 1.472804 0.000000 6 C 1.458119 2.436959 2.871605 2.467645 1.346993 7 H 4.599856 3.453956 2.144142 2.772550 4.216229 8 H 1.088624 2.134190 3.469541 3.961877 3.394490 9 H 2.130521 1.090389 2.186997 3.497697 3.923259 10 C 3.672850 2.441369 1.343748 2.484948 3.776227 11 C 4.219023 3.780144 2.487220 1.345560 2.443694 12 H 3.442704 3.923039 3.497403 2.188259 1.090171 13 H 2.184184 3.392984 3.959313 3.469308 2.133603 14 H 4.876593 4.661596 3.486293 2.137184 2.702541 15 S 5.219996 4.756107 3.703691 3.214885 3.939047 16 O 5.326568 4.545621 3.467008 3.530794 4.568154 17 O 5.090780 4.976472 4.234835 3.571005 3.754174 18 H 4.042729 2.702755 2.137972 3.486267 4.660421 19 H 4.916439 4.216269 2.771602 2.142339 3.453281 6 7 8 9 10 6 C 0.000000 7 H 4.914090 0.000000 8 H 2.184208 5.560225 0.000000 9 H 3.441411 3.720679 2.494679 0.000000 10 C 4.212600 1.082006 4.571584 2.638702 0.000000 11 C 3.675672 2.704769 5.304930 4.656461 2.942769 12 H 2.129968 4.919289 4.305927 5.013260 4.653648 13 H 1.089408 5.996526 2.458583 4.305998 5.298841 14 H 4.043401 3.726952 5.934344 5.610101 4.022146 15 S 4.847894 3.502796 6.173466 5.439110 3.807320 16 O 5.328029 2.728054 6.248191 4.979256 3.109003 17 O 4.507890 4.630546 5.936086 5.757557 4.696026 18 H 4.872935 1.800698 4.764326 2.440210 1.080705 19 H 4.598972 2.098419 5.998799 4.917938 2.704487 11 12 13 14 15 11 C 0.000000 12 H 2.642110 0.000000 13 H 4.574267 2.492129 0.000000 14 H 1.079729 2.442061 4.764733 0.000000 15 S 2.912325 4.111835 5.628632 3.230111 0.000000 16 O 3.346196 5.005637 6.241376 3.989574 1.409200 17 O 3.552944 3.759029 5.065855 3.647142 1.407600 18 H 4.023023 5.609553 5.931109 5.102528 4.608089 19 H 1.080502 3.722450 5.559803 1.801868 3.027500 16 17 18 19 16 O 0.000000 17 O 2.628791 0.000000 18 H 3.689267 5.487805 0.000000 19 H 3.104311 4.019737 3.726081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002271 0.6824300 0.5909610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8023724632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 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) = -0.127945679680E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-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 -0.000162583 -0.000033453 0.000131308 2 6 -0.000220608 0.000014541 0.000145118 3 6 -0.000142378 0.000056467 0.000000319 4 6 -0.000059267 0.000051940 -0.000029288 5 6 0.000030644 0.000023811 -0.000096784 6 6 -0.000020019 0.000010204 -0.000024878 7 1 -0.000018087 0.000006083 -0.000024298 8 1 -0.000010003 -0.000009229 0.000025581 9 1 -0.000020200 -0.000018134 0.000028825 10 6 -0.000123757 0.000053745 -0.000084283 11 6 -0.000083372 0.000105471 0.000007536 12 1 0.000006774 0.000021765 -0.000022731 13 1 0.000005732 0.000006131 -0.000005318 14 1 -0.000002791 0.000012192 -0.000000896 15 16 0.000361261 -0.000184086 -0.000051552 16 8 0.000394230 -0.000153169 0.000112553 17 8 0.000093458 0.000028174 -0.000112264 18 1 -0.000013281 0.000000255 -0.000001775 19 1 -0.000015753 0.000007292 0.000002826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394230 RMS 0.000101443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032500566 at pt 287 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.23696 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958805 0.122767 -0.704671 2 6 0 -2.254627 1.211701 -0.340916 3 6 0 -1.032345 1.116648 0.474971 4 6 0 -0.650724 -0.232015 0.971897 5 6 0 -1.453481 -1.372671 0.498897 6 6 0 -2.536620 -1.208287 -0.284777 7 1 0 0.627033 2.208886 1.281568 8 1 0 -3.855300 0.193118 -1.318234 9 1 0 -2.555187 2.213966 -0.647571 10 6 0 -0.299899 2.215438 0.723379 11 6 0 0.380406 -0.432879 1.812554 12 1 0 -1.126111 -2.362486 0.817577 13 1 0 -3.130109 -2.053493 -0.631452 14 1 0 0.656327 -1.406896 2.187931 15 16 0 2.247804 -0.387071 -0.433589 16 8 0 2.315380 1.018480 -0.506403 17 8 0 1.863565 -1.459177 -1.260628 18 1 0 -0.562480 3.199214 0.361289 19 1 0 0.980321 0.365202 2.225655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346834 0.000000 3 C 2.467914 1.472643 0.000000 4 C 2.874716 2.525926 1.487099 0.000000 5 C 2.439450 2.833037 2.524805 1.472835 0.000000 6 C 1.458169 2.437008 2.871477 2.467578 1.346981 7 H 4.599486 3.454099 2.144090 2.772464 4.215289 8 H 1.088629 2.134202 3.469520 3.961660 3.394466 9 H 2.130559 1.090371 2.187065 3.497497 3.923278 10 C 3.672653 2.441552 1.343698 2.484928 3.775668 11 C 4.218471 3.779613 2.487173 1.345466 2.443777 12 H 3.442745 3.923069 3.497220 2.188313 1.090166 13 H 2.184219 3.392988 3.959113 3.469274 2.133610 14 H 4.876085 4.661091 3.486276 2.137163 2.702831 15 S 5.238530 4.778760 3.721025 3.225041 3.942137 16 O 5.353377 4.577083 3.489985 3.542158 4.575210 17 O 5.105575 4.993893 4.246584 3.579349 3.755824 18 H 4.042669 2.703084 2.137937 3.486253 4.659930 19 H 4.915516 4.215298 2.771352 2.142168 3.453301 6 7 8 9 10 6 C 0.000000 7 H 4.913167 0.000000 8 H 2.184236 5.560001 0.000000 9 H 3.441479 3.721307 2.494777 0.000000 10 C 4.212029 1.082045 4.571525 2.639286 0.000000 11 C 3.675472 2.705863 5.304236 4.655718 2.943246 12 H 2.129999 4.917952 4.305958 5.013266 4.652837 13 H 1.089397 5.995302 2.458624 4.306042 5.298059 14 H 4.043346 3.727765 5.933635 5.609326 4.022509 15 S 4.856670 3.508227 6.194118 5.466251 3.821311 16 O 5.343174 2.732110 6.278343 5.017125 3.128059 17 O 4.514074 4.631032 5.953052 5.778685 4.703154 18 H 4.872442 1.800723 4.764460 2.441187 1.080682 19 H 4.598588 2.101257 5.997666 4.916622 2.705396 11 12 13 14 15 11 C 0.000000 12 H 2.642528 0.000000 13 H 4.574196 2.492222 0.000000 14 H 1.079698 2.442972 4.764883 0.000000 15 S 2.921374 4.104995 5.633654 3.231905 0.000000 16 O 3.350840 5.002771 6.253480 3.986771 1.409058 17 O 3.563354 3.751409 5.068122 3.654137 1.407495 18 H 4.023345 5.608778 5.930361 5.102779 4.625037 19 H 1.080502 3.722905 5.559567 1.801867 3.040396 16 17 18 19 16 O 0.000000 17 O 2.629026 0.000000 18 H 3.713565 5.496991 0.000000 19 H 3.110192 4.032697 3.726623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021421 0.6785786 0.5874380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5613149007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 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) = -0.128448605012E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-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 -0.000157828 -0.000033232 0.000132920 2 6 -0.000202984 0.000014782 0.000142975 3 6 -0.000127067 0.000054792 -0.000008305 4 6 -0.000052901 0.000044795 -0.000033167 5 6 0.000024512 0.000021242 -0.000096730 6 6 -0.000023473 0.000014151 -0.000019178 7 1 -0.000019060 0.000004050 -0.000027768 8 1 -0.000007811 -0.000009348 0.000027124 9 1 -0.000017179 -0.000019172 0.000028943 10 6 -0.000101412 0.000038117 -0.000100612 11 6 -0.000076518 0.000093219 0.000001159 12 1 0.000005048 0.000022728 -0.000022924 13 1 0.000004359 0.000006441 -0.000004655 14 1 -0.000002636 0.000010925 -0.000001312 15 16 0.000336133 -0.000164726 -0.000035998 16 8 0.000351907 -0.000140189 0.000120939 17 8 0.000092279 0.000035990 -0.000101883 18 1 -0.000010580 -0.000000463 -0.000003493 19 1 -0.000014789 0.000005899 0.000001964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351907 RMS 0.000093988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037934187 at pt 382 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.50260 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969792 0.122164 -0.696409 2 6 0 -2.268403 1.212685 -0.332034 3 6 0 -1.039831 1.119210 0.474628 4 6 0 -0.653836 -0.228929 0.969681 5 6 0 -1.451502 -1.371610 0.492876 6 6 0 -2.538452 -1.208923 -0.285843 7 1 0 0.626016 2.212404 1.266358 8 1 0 -3.870696 0.191160 -1.303641 9 1 0 -2.575656 2.215001 -0.631742 10 6 0 -0.305768 2.218384 0.716205 11 6 0 0.375729 -0.427238 1.812714 12 1 0 -1.117351 -2.361288 0.804844 13 1 0 -3.128465 -2.055459 -0.635164 14 1 0 0.654425 -1.400714 2.187358 15 16 0 2.255952 -0.391469 -0.434023 16 8 0 2.332051 1.013850 -0.500178 17 8 0 1.867845 -1.458176 -1.266052 18 1 0 -0.571884 3.201899 0.356058 19 1 0 0.971932 0.372493 2.227992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467829 1.472695 0.000000 4 C 2.874504 2.525775 1.487128 0.000000 5 C 2.439460 2.833087 2.524676 1.472866 0.000000 6 C 1.458221 2.437056 2.871304 2.467490 1.346972 7 H 4.599064 3.454266 2.144051 2.772390 4.214203 8 H 1.088632 2.134216 3.469484 3.961396 3.394440 9 H 2.130608 1.090351 2.187137 3.497247 3.923297 10 C 3.672416 2.441756 1.343648 2.484903 3.775002 11 C 4.217825 3.778985 2.487124 1.345375 2.443887 12 H 3.442794 3.923098 3.496987 2.188372 1.090158 13 H 2.184255 3.392987 3.958858 3.469226 2.133619 14 H 4.875471 4.660484 3.486254 2.137139 2.703155 15 S 5.257477 4.801407 3.737644 3.234759 3.945254 16 O 5.379884 4.607818 3.511543 3.552535 4.581686 17 O 5.121006 5.011431 4.257637 3.587259 3.757577 18 H 4.042576 2.703446 2.137902 3.486235 4.659338 19 H 4.914466 4.214193 2.771112 2.142002 3.453339 6 7 8 9 10 6 C 0.000000 7 H 4.912094 0.000000 8 H 2.184266 5.559743 0.000000 9 H 3.441552 3.722028 2.494897 0.000000 10 C 4.211343 1.082093 4.571447 2.639955 0.000000 11 C 3.675245 2.707187 5.303415 4.654832 2.943822 12 H 2.130041 4.916399 4.305997 5.013267 4.651873 13 H 1.089387 5.993877 2.458671 4.306092 5.297126 14 H 4.043263 3.728763 5.932778 5.608399 4.022951 15 S 4.865851 3.511145 6.215426 5.493379 3.833636 16 O 5.358028 2.732716 6.308443 5.054271 3.144612 17 O 4.520884 4.629082 5.970978 5.799938 4.708613 18 H 4.871835 1.800752 4.764590 2.442298 1.080660 19 H 4.598156 2.104679 5.996362 4.915108 2.706535 11 12 13 14 15 11 C 0.000000 12 H 2.643036 0.000000 13 H 4.574121 2.492335 0.000000 14 H 1.079669 2.444021 4.765037 0.000000 15 S 2.929906 4.098067 5.639261 3.233435 0.000000 16 O 3.354609 4.999301 6.265470 3.983390 1.408932 17 O 3.573241 3.743744 5.071280 3.660838 1.407397 18 H 4.023736 5.607851 5.929455 5.103091 4.640385 19 H 1.080501 3.723440 5.559304 1.801866 3.052649 16 17 18 19 16 O 0.000000 17 O 2.629252 0.000000 18 H 3.735444 5.504528 0.000000 19 H 3.115152 4.045041 3.727337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046651 0.6748144 0.5839902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3359186753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 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) = -0.128918569361E-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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-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 -0.000153621 -0.000032999 0.000134615 2 6 -0.000186177 0.000015364 0.000141684 3 6 -0.000112621 0.000054835 -0.000016268 4 6 -0.000047299 0.000038371 -0.000036614 5 6 0.000018043 0.000018728 -0.000096976 6 6 -0.000026605 0.000017648 -0.000013636 7 1 -0.000020713 0.000001943 -0.000031306 8 1 -0.000005461 -0.000009469 0.000028763 9 1 -0.000014268 -0.000020044 0.000029124 10 6 -0.000081756 0.000022144 -0.000116128 11 6 -0.000070664 0.000081994 -0.000004336 12 1 0.000003347 0.000023540 -0.000023114 13 1 0.000003051 0.000006599 -0.000004047 14 1 -0.000002544 0.000009693 -0.000001623 15 16 0.000314008 -0.000147351 -0.000022237 16 8 0.000313680 -0.000127714 0.000128701 17 8 0.000091647 0.000043152 -0.000092681 18 1 -0.000008161 -0.000001137 -0.000005118 19 1 -0.000013886 0.000004702 0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314008 RMS 0.000087739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044298045 at pt 50 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 8.76822 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981154 0.121704 -0.687508 2 6 0 -2.282145 1.213651 -0.322835 3 6 0 -1.046872 1.121512 0.473776 4 6 0 -0.656792 -0.226116 0.967087 5 6 0 -1.449663 -1.370626 0.486596 6 6 0 -2.540709 -1.209429 -0.286674 7 1 0 0.626475 2.215114 1.248880 8 1 0 -3.886763 0.189485 -1.287843 9 1 0 -2.596014 2.216030 -0.615302 10 6 0 -0.310536 2.220790 0.707559 11 6 0 0.371155 -0.422028 1.812510 12 1 0 -1.108748 -2.360168 0.791560 13 1 0 -3.127521 -2.057127 -0.638522 14 1 0 0.652445 -1.394992 2.186463 15 16 0 2.264056 -0.395625 -0.434130 16 8 0 2.347825 1.009464 -0.493167 17 8 0 1.872345 -1.456787 -1.271388 18 1 0 -0.579943 3.204042 0.349209 19 1 0 0.963700 0.379253 2.230027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467720 1.472745 0.000000 4 C 2.874252 2.525590 1.487152 0.000000 5 C 2.439474 2.833142 2.524511 1.472895 0.000000 6 C 1.458278 2.437104 2.871083 2.467380 1.346964 7 H 4.598581 3.454459 2.144025 2.772325 4.212951 8 H 1.088634 2.134233 3.469431 3.961079 3.394412 9 H 2.130668 1.090328 2.187213 3.496944 3.923315 10 C 3.672134 2.441984 1.343599 2.484874 3.774216 11 C 4.217074 3.778246 2.487072 1.345287 2.444027 12 H 3.442853 3.923126 3.496700 2.188436 1.090146 13 H 2.184291 3.392979 3.958541 3.469162 2.133631 14 H 4.874743 4.659765 3.486225 2.137112 2.703517 15 S 5.276747 4.823910 3.753431 3.243993 3.948427 16 O 5.405914 4.637600 3.531501 3.561843 4.587558 17 O 5.137023 5.028994 4.267909 3.594698 3.759477 18 H 4.042450 2.703848 2.137866 3.486210 4.658635 19 H 4.913269 4.212937 2.770878 2.141841 3.453397 6 7 8 9 10 6 C 0.000000 7 H 4.910852 0.000000 8 H 2.184298 5.559447 0.000000 9 H 3.441631 3.722850 2.495041 0.000000 10 C 4.210531 1.082151 4.571348 2.640718 0.000000 11 C 3.674986 2.708761 5.302452 4.653785 2.944504 12 H 2.130094 4.914605 4.306043 5.013263 4.650739 13 H 1.089375 5.992229 2.458725 4.306148 5.296028 14 H 4.043151 3.729959 5.931760 5.607303 4.023477 15 S 4.875427 3.511431 6.237287 5.520312 3.844165 16 O 5.372513 2.729718 6.338293 5.090409 3.158471 17 O 4.528343 4.624586 5.989808 5.821192 4.712300 18 H 4.871106 1.800786 4.764719 2.443561 1.080638 19 H 4.597671 2.108733 5.994865 4.913371 2.707922 11 12 13 14 15 11 C 0.000000 12 H 2.643641 0.000000 13 H 4.574040 2.492471 0.000000 14 H 1.079640 2.445224 4.765197 0.000000 15 S 2.937884 4.091156 5.645482 3.234739 0.000000 16 O 3.357461 4.995282 6.277303 3.979465 1.408822 17 O 3.582558 3.736144 5.075391 3.667248 1.407304 18 H 4.024204 5.606758 5.928378 5.103468 4.653982 19 H 1.080500 3.724064 5.559012 1.801866 3.064163 16 17 18 19 16 O 0.000000 17 O 2.629469 0.000000 18 H 3.754676 5.510297 0.000000 19 H 3.119095 4.056671 3.728235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077980 0.6711549 0.5806384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1274777620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000066 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129361657194E-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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-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 -0.000149958 -0.000032557 0.000136414 2 6 -0.000170218 0.000016186 0.000141058 3 6 -0.000098943 0.000056437 -0.000023593 4 6 -0.000042402 0.000032680 -0.000039747 5 6 0.000011333 0.000016312 -0.000097459 6 6 -0.000029465 0.000020630 -0.000008179 7 1 -0.000022935 -0.000000224 -0.000034815 8 1 -0.000003015 -0.000009549 0.000030438 9 1 -0.000011507 -0.000020675 0.000029294 10 6 -0.000064801 0.000005884 -0.000130827 11 6 -0.000065560 0.000071728 -0.000009221 12 1 0.000001703 0.000024119 -0.000023259 13 1 0.000001814 0.000006605 -0.000003477 14 1 -0.000002496 0.000008502 -0.000001858 15 16 0.000294734 -0.000131778 -0.000010012 16 8 0.000279252 -0.000115938 0.000136009 17 8 0.000091499 0.000049726 -0.000084608 18 1 -0.000006026 -0.000001792 -0.000006670 19 1 -0.000013010 0.000003705 0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294734 RMS 0.000082651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051109548 at pt 101 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.03384 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992818 0.121400 -0.678001 2 6 0 -2.295748 1.214598 -0.313369 3 6 0 -1.053416 1.123531 0.472405 4 6 0 -0.659580 -0.223607 0.964128 5 6 0 -1.448011 -1.369734 0.480106 6 6 0 -2.543404 -1.209797 -0.287246 7 1 0 0.628397 2.216951 1.229186 8 1 0 -3.903390 0.188119 -1.270902 9 1 0 -2.616090 2.217060 -0.598340 10 6 0 -0.314171 2.222616 0.697458 11 6 0 0.366708 -0.417297 1.811936 12 1 0 -1.100411 -2.359142 0.777817 13 1 0 -3.127333 -2.058477 -0.641480 14 1 0 0.650378 -1.389781 2.185261 15 16 0 2.272079 -0.399508 -0.433914 16 8 0 2.362589 1.005366 -0.485398 17 8 0 1.877058 -1.455008 -1.276609 18 1 0 -0.586595 3.205610 0.340748 19 1 0 0.955690 0.385425 2.231717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346827 0.000000 3 C 2.467586 1.472794 0.000000 4 C 2.873955 2.525366 1.487171 0.000000 5 C 2.439493 2.833201 2.524309 1.472924 0.000000 6 C 1.458338 2.437152 2.870811 2.467245 1.346958 7 H 4.598032 3.454679 2.144010 2.772267 4.211520 8 H 1.088634 2.134254 3.469361 3.960704 3.394381 9 H 2.130741 1.090302 2.187293 3.496583 3.923333 10 C 3.671804 2.442237 1.343547 2.484840 3.773302 11 C 4.216207 3.777390 2.487015 1.345200 2.444199 12 H 3.442920 3.923153 3.496354 2.188504 1.090131 13 H 2.184329 3.392964 3.958162 3.469081 2.133646 14 H 4.873892 4.658927 3.486190 2.137082 2.703922 15 S 5.296231 4.846123 3.768286 3.252705 3.951688 16 O 5.431287 4.666205 3.549709 3.570015 4.592817 17 O 5.153551 5.046477 4.277334 3.601636 3.761569 18 H 4.042290 2.704293 2.137828 3.486181 4.657813 19 H 4.911913 4.211513 2.770647 2.141682 3.453477 6 7 8 9 10 6 C 0.000000 7 H 4.909429 0.000000 8 H 2.184333 5.559109 0.000000 9 H 3.441717 3.723782 2.495212 0.000000 10 C 4.209583 1.082220 4.571227 2.641582 0.000000 11 C 3.674693 2.710598 5.301335 4.652564 2.945301 12 H 2.130160 4.912549 4.306097 5.013254 4.649423 13 H 1.089362 5.990340 2.458786 4.306210 5.294751 14 H 4.043010 3.731364 5.930568 5.606028 4.024093 15 S 4.885382 3.509053 6.259574 5.546861 3.852820 16 O 5.386556 2.723078 6.367684 5.125251 3.169524 17 O 4.536458 4.617515 6.009448 5.842304 4.714164 18 H 4.870246 1.800825 4.764850 2.444989 1.080617 19 H 4.597126 2.113451 5.993157 4.911387 2.709570 11 12 13 14 15 11 C 0.000000 12 H 2.644352 0.000000 13 H 4.573952 2.492632 0.000000 14 H 1.079613 2.446594 4.765366 0.000000 15 S 2.945267 4.084378 5.652336 3.235836 0.000000 16 O 3.359353 4.990791 6.288937 3.975024 1.408728 17 O 3.591255 3.728732 5.080501 3.673356 1.407216 18 H 4.024753 5.605488 5.927118 5.103914 4.665725 19 H 1.080500 3.724785 5.558686 1.801868 3.074832 16 17 18 19 16 O 0.000000 17 O 2.629677 0.000000 18 H 3.771110 5.514235 0.000000 19 H 3.121923 4.067489 3.729322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115297 0.6676167 0.5774019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9370245519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129783501218E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146765 -0.000031723 0.000138260 2 6 -0.000155189 0.000017122 0.000140842 3 6 -0.000085992 0.000059268 -0.000030311 4 6 -0.000038140 0.000027714 -0.000042679 5 6 0.000004457 0.000014023 -0.000098046 6 6 -0.000032116 0.000023041 -0.000002746 7 1 -0.000025533 -0.000002408 -0.000038155 8 1 -0.000000563 -0.000009544 0.000032077 9 1 -0.000008962 -0.000021001 0.000029397 10 6 -0.000050477 -0.000010438 -0.000144642 11 6 -0.000060975 0.000062336 -0.000013731 12 1 0.000000162 0.000024390 -0.000023323 13 1 0.000000655 0.000006465 -0.000002920 14 1 -0.000002473 0.000007364 -0.000002055 15 16 0.000278137 -0.000117788 0.000000956 16 8 0.000248323 -0.000104990 0.000142956 17 8 0.000091766 0.000055703 -0.000077640 18 1 -0.000004182 -0.000002443 -0.000008135 19 1 -0.000012132 0.000002910 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278137 RMS 0.000078645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058134175 at pt 101 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.29945 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004701 0.121261 -0.667942 2 6 0 -2.309104 1.215527 -0.303700 3 6 0 -1.059427 1.125256 0.470523 4 6 0 -0.662194 -0.221421 0.960824 5 6 0 -1.446586 -1.368941 0.473465 6 6 0 -2.546543 -1.210025 -0.287537 7 1 0 0.631702 2.217881 1.207413 8 1 0 -3.920447 0.187079 -1.252918 9 1 0 -2.635712 2.218094 -0.580975 10 6 0 -0.316685 2.223842 0.685970 11 6 0 0.362415 -0.413079 1.810984 12 1 0 -1.092446 -2.358221 0.763729 13 1 0 -3.127938 -2.059496 -0.643993 14 1 0 0.648232 -1.385116 2.183758 15 16 0 2.279986 -0.403097 -0.433384 16 8 0 2.376257 1.001587 -0.476915 17 8 0 1.881971 -1.452848 -1.281694 18 1 0 -0.591832 3.206589 0.330738 19 1 0 0.947974 0.390969 2.233010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467428 1.472842 0.000000 4 C 2.873612 2.525105 1.487187 0.000000 5 C 2.439515 2.833267 2.524068 1.472953 0.000000 6 C 1.458403 2.437200 2.870489 2.467086 1.346953 7 H 4.597412 3.454926 2.144004 2.772214 4.209900 8 H 1.088632 2.134279 3.469273 3.960269 3.394345 9 H 2.130827 1.090273 2.187377 3.496162 3.923351 10 C 3.671425 2.442515 1.343494 2.484800 3.772258 11 C 4.215218 3.776409 2.486955 1.345113 2.444405 12 H 3.442997 3.923179 3.495950 2.188578 1.090111 13 H 2.184368 3.392944 3.957717 3.468984 2.133664 14 H 4.872913 4.657964 3.486149 2.137047 2.704372 15 S 5.315815 4.867906 3.782141 3.260866 3.955069 16 O 5.455839 4.693440 3.566070 3.577014 4.597473 17 O 5.170500 5.063774 4.285872 3.608057 3.763896 18 H 4.042097 2.704785 2.137787 3.486146 4.656872 19 H 4.910387 4.209911 2.770414 2.141523 3.453578 6 7 8 9 10 6 C 0.000000 7 H 4.907816 0.000000 8 H 2.184369 5.558727 0.000000 9 H 3.441810 3.724826 2.495410 0.000000 10 C 4.208495 1.082301 4.571082 2.642550 0.000000 11 C 3.674364 2.712704 5.300056 4.651162 2.946215 12 H 2.130237 4.910219 4.306158 5.013238 4.647919 13 H 1.089349 5.988201 2.458853 4.306279 5.293291 14 H 4.042839 3.732976 5.929196 5.604566 4.024799 15 S 4.895691 3.504081 6.282142 5.572837 3.859593 16 O 5.400097 2.712896 6.396412 5.158542 3.177758 17 O 4.545222 4.607936 6.029779 5.863129 4.714216 18 H 4.869255 1.800872 4.764985 2.446587 1.080596 19 H 4.596519 2.118841 5.991226 4.909145 2.711479 11 12 13 14 15 11 C 0.000000 12 H 2.645173 0.000000 13 H 4.573857 2.492818 0.000000 14 H 1.079587 2.448137 4.765545 0.000000 15 S 2.952011 4.077854 5.659828 3.236729 0.000000 16 O 3.360256 4.985921 6.300342 3.970088 1.408651 17 O 3.599281 3.721641 5.086636 3.679138 1.407133 18 H 4.025384 5.604035 5.925672 5.104430 4.675581 19 H 1.080499 3.725606 5.558326 1.801873 3.084551 16 17 18 19 16 O 0.000000 17 O 2.629874 0.000000 18 H 3.784692 5.516339 0.000000 19 H 3.123546 4.077396 3.730598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158355 0.6642132 0.5742963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7651376450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -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) = -0.130189110959E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143953 -0.000030360 0.000140086 2 6 -0.000141197 0.000018029 0.000140738 3 6 -0.000073798 0.000062836 -0.000036460 4 6 -0.000034474 0.000023425 -0.000045496 5 6 -0.000002481 0.000011896 -0.000098574 6 6 -0.000034638 0.000024854 0.000002678 7 1 -0.000028272 -0.000004538 -0.000041156 8 1 0.000001788 -0.000009418 0.000033595 9 1 -0.000006689 -0.000020980 0.000029376 10 6 -0.000038637 -0.000026415 -0.000157403 11 6 -0.000056683 0.000053728 -0.000018075 12 1 -0.000001244 0.000024306 -0.000023267 13 1 -0.000000418 0.000006202 -0.000002349 14 1 -0.000002452 0.000006288 -0.000002245 15 16 0.000263976 -0.000105124 0.000010818 16 8 0.000220601 -0.000095087 0.000149560 17 8 0.000092409 0.000061151 -0.000071651 18 1 -0.000002615 -0.000003104 -0.000009505 19 1 -0.000011223 0.000002310 -0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263976 RMS 0.000075607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064846260 at pt 101 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.56506 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016717 0.121290 -0.657396 2 6 0 -2.322120 1.216442 -0.293899 3 6 0 -1.064890 1.126683 0.468149 4 6 0 -0.664630 -0.219567 0.957198 5 6 0 -1.445428 -1.368253 0.466737 6 6 0 -2.550123 -1.210110 -0.287529 7 1 0 0.636252 2.217902 1.183773 8 1 0 -3.937794 0.186374 -1.234015 9 1 0 -2.654723 2.219137 -0.563344 10 6 0 -0.318138 2.224469 0.673214 11 6 0 0.358314 -0.409390 1.809638 12 1 0 -1.084954 -2.357411 0.749426 13 1 0 -3.129359 -2.060182 -0.646017 14 1 0 0.646033 -1.381015 2.181947 15 16 0 2.287754 -0.406380 -0.432556 16 8 0 2.388788 0.998141 -0.467781 17 8 0 1.887071 -1.450324 -1.286628 18 1 0 -0.595707 3.206986 0.319294 19 1 0 0.940631 0.395866 2.233842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467244 1.472889 0.000000 4 C 2.873223 2.524804 1.487201 0.000000 5 C 2.439541 2.833337 2.523790 1.472982 0.000000 6 C 1.458472 2.437249 2.870116 2.466901 1.346950 7 H 4.596723 3.455199 2.144006 2.772163 4.208092 8 H 1.088627 2.134306 3.469168 3.959773 3.394305 9 H 2.130926 1.090240 2.187465 3.495682 3.923369 10 C 3.670995 2.442820 1.343437 2.484756 3.771082 11 C 4.214108 3.775304 2.486890 1.345028 2.444644 12 H 3.443083 3.923205 3.495488 2.188657 1.090087 13 H 2.184408 3.392917 3.957210 3.468869 2.133685 14 H 4.871809 4.656880 3.486103 2.137009 2.704869 15 S 5.335391 4.889142 3.794967 3.268469 3.958608 16 O 5.479443 4.719167 3.580556 3.582840 4.601560 17 O 5.187778 5.080791 4.293516 3.613959 3.766507 18 H 4.041872 2.705323 2.137744 3.486107 4.655811 19 H 4.908692 4.208131 2.770177 2.141364 3.453701 6 7 8 9 10 6 C 0.000000 7 H 4.906015 0.000000 8 H 2.184408 5.558301 0.000000 9 H 3.441911 3.725981 2.495636 0.000000 10 C 4.207269 1.082393 4.570915 2.643621 0.000000 11 C 3.673998 2.715073 5.298613 4.649579 2.947245 12 H 2.130327 4.907617 4.306226 5.013216 4.646228 13 H 1.089335 5.985814 2.458927 4.306354 5.291651 14 H 4.042639 3.734790 5.927645 5.602920 4.025595 15 S 4.906329 3.496689 6.304851 5.598082 3.864552 16 O 5.413104 2.699413 6.424306 5.190083 3.183268 17 O 4.554623 4.596011 6.050669 5.883534 4.712539 18 H 4.868133 1.800926 4.765125 2.448355 1.080576 19 H 4.595849 2.124879 5.989070 4.906643 2.713642 11 12 13 14 15 11 C 0.000000 12 H 2.646103 0.000000 13 H 4.573754 2.493031 0.000000 14 H 1.079561 2.449853 4.765736 0.000000 15 S 2.958070 4.071703 5.667958 3.237404 0.000000 16 O 3.360149 4.980783 6.311502 3.964674 1.408590 17 O 3.606592 3.715004 5.093808 3.684561 1.407056 18 H 4.026097 5.602401 5.924043 5.105013 4.683593 19 H 1.080499 3.726529 5.557930 1.801884 3.093221 16 17 18 19 16 O 0.000000 17 O 2.630059 0.000000 18 H 3.795484 5.516676 0.000000 19 H 3.123886 4.086303 3.732055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206795 0.6609521 0.5713310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6118075167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\DielsAlder\EndoProd\IRCEndo.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130582699721E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141420 -0.000028385 0.000141819 2 6 -0.000128336 0.000018769 0.000140438 3 6 -0.000062490 0.000066538 -0.000042074 4 6 -0.000031373 0.000019731 -0.000048265 5 6 -0.000009389 0.000009970 -0.000098864 6 6 -0.000037105 0.000026080 0.000008112 7 1 -0.000030885 -0.000006529 -0.000043641 8 1 0.000003952 -0.000009153 0.000034902 9 1 -0.000004715 -0.000020608 0.000029168 10 6 -0.000029070 -0.000041513 -0.000168876 11 6 -0.000052477 0.000045818 -0.000022429 12 1 -0.000002489 0.000023853 -0.000023068 13 1 -0.000001399 0.000005845 -0.000001750 14 1 -0.000002423 0.000005297 -0.000002451 15 16 0.000252001 -0.000093539 0.000019733 16 8 0.000195840 -0.000086363 0.000155740 17 8 0.000093364 0.000066071 -0.000066534 18 1 -0.000001319 -0.000003759 -0.000010759 19 1 -0.000010266 0.000001875 -0.000001202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252001 RMS 0.000073384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070768072 at pt 101 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.83069 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83069 2 -0.00761 -9.56506 3 -0.00757 -9.29945 4 -0.00753 -9.03384 5 -0.00748 -8.76822 6 -0.00744 -8.50260 7 -0.00739 -8.23696 8 -0.00733 -7.97131 9 -0.00727 -7.70564 10 -0.00721 -7.43996 11 -0.00714 -7.17427 12 -0.00706 -6.90857 13 -0.00698 -6.64286 14 -0.00689 -6.37715 15 -0.00679 -6.11143 16 -0.00667 -5.84571 17 -0.00655 -5.57999 18 -0.00642 -5.31427 19 -0.00627 -5.04855 20 -0.00611 -4.78283 21 -0.00594 -4.51711 22 -0.00574 -4.25139 23 -0.00553 -3.98567 24 -0.00529 -3.71995 25 -0.00503 -3.45423 26 -0.00474 -3.18851 27 -0.00442 -2.92279 28 -0.00407 -2.65707 29 -0.00369 -2.39135 30 -0.00327 -2.12563 31 -0.00282 -1.85991 32 -0.00235 -1.59419 33 -0.00185 -1.32848 34 -0.00135 -1.06276 35 -0.00087 -0.79705 36 -0.00045 -0.53136 37 -0.00013 -0.26569 38 0.00000 0.00000 39 -0.00017 0.26569 40 -0.00080 0.53132 41 -0.00205 0.79699 42 -0.00414 1.06268 43 -0.00719 1.32839 44 -0.01123 1.59412 45 -0.01618 1.85985 46 -0.02182 2.12558 47 -0.02788 2.39131 48 -0.03408 2.65704 49 -0.04011 2.92275 50 -0.04568 3.18842 51 -0.05051 3.45395 52 -0.05442 3.71912 53 -0.05739 3.98365 54 -0.05961 4.24797 55 -0.06130 4.51247 56 -0.06261 4.77700 57 -0.06369 5.04192 58 -0.06461 5.30722 59 -0.06541 5.57268 60 -0.06613 5.83820 61 -0.06676 6.10376 62 -0.06732 6.36932 63 -0.06783 6.63490 64 -0.06828 6.90051 65 -0.06869 7.16613 66 -0.06907 7.43179 67 -0.06940 7.69746 68 -0.06971 7.96315 69 -0.06999 8.22886 70 -0.07024 8.49458 71 -0.07047 8.76031 72 -0.07067 9.02604 73 -0.07085 9.29178 74 -0.07101 9.55753 75 -0.07115 9.82327 76 -0.07127 10.08902 77 -0.07138 10.35476 78 -0.07147 10.62050 79 -0.07155 10.88623 80 -0.07161 11.15196 81 -0.07167 11.41768 82 -0.07172 11.68340 83 -0.07176 11.94913 84 -0.07180 12.21486 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016717 0.121290 -0.657396 2 6 0 -2.322120 1.216442 -0.293899 3 6 0 -1.064890 1.126683 0.468149 4 6 0 -0.664630 -0.219567 0.957198 5 6 0 -1.445428 -1.368253 0.466737 6 6 0 -2.550123 -1.210110 -0.287529 7 1 0 0.636252 2.217902 1.183773 8 1 0 -3.937794 0.186374 -1.234015 9 1 0 -2.654723 2.219137 -0.563344 10 6 0 -0.318138 2.224469 0.673214 11 6 0 0.358314 -0.409390 1.809638 12 1 0 -1.084954 -2.357411 0.749426 13 1 0 -3.129359 -2.060182 -0.646017 14 1 0 0.646033 -1.381015 2.181947 15 16 0 2.287754 -0.406380 -0.432556 16 8 0 2.388788 0.998141 -0.467781 17 8 0 1.887071 -1.450324 -1.286628 18 1 0 -0.595707 3.206986 0.319294 19 1 0 0.940631 0.395866 2.233842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467244 1.472889 0.000000 4 C 2.873223 2.524804 1.487201 0.000000 5 C 2.439541 2.833337 2.523790 1.472982 0.000000 6 C 1.458472 2.437249 2.870116 2.466901 1.346950 7 H 4.596723 3.455199 2.144006 2.772163 4.208092 8 H 1.088627 2.134306 3.469168 3.959773 3.394305 9 H 2.130926 1.090240 2.187465 3.495682 3.923369 10 C 3.670995 2.442820 1.343437 2.484756 3.771082 11 C 4.214108 3.775304 2.486890 1.345028 2.444644 12 H 3.443083 3.923205 3.495488 2.188657 1.090087 13 H 2.184408 3.392917 3.957210 3.468869 2.133685 14 H 4.871809 4.656880 3.486103 2.137009 2.704869 15 S 5.335391 4.889142 3.794967 3.268469 3.958608 16 O 5.479443 4.719167 3.580556 3.582840 4.601560 17 O 5.187778 5.080791 4.293516 3.613959 3.766507 18 H 4.041872 2.705323 2.137744 3.486107 4.655811 19 H 4.908692 4.208131 2.770177 2.141364 3.453701 6 7 8 9 10 6 C 0.000000 7 H 4.906015 0.000000 8 H 2.184408 5.558301 0.000000 9 H 3.441911 3.725981 2.495636 0.000000 10 C 4.207269 1.082393 4.570915 2.643621 0.000000 11 C 3.673998 2.715073 5.298613 4.649579 2.947245 12 H 2.130327 4.907617 4.306226 5.013216 4.646228 13 H 1.089335 5.985814 2.458927 4.306354 5.291651 14 H 4.042639 3.734790 5.927645 5.602920 4.025595 15 S 4.906329 3.496689 6.304851 5.598082 3.864552 16 O 5.413104 2.699413 6.424306 5.190083 3.183268 17 O 4.554623 4.596011 6.050669 5.883534 4.712539 18 H 4.868133 1.800926 4.765125 2.448355 1.080576 19 H 4.595849 2.124879 5.989070 4.906643 2.713642 11 12 13 14 15 11 C 0.000000 12 H 2.646103 0.000000 13 H 4.573754 2.493031 0.000000 14 H 1.079561 2.449853 4.765736 0.000000 15 S 2.958070 4.071703 5.667958 3.237404 0.000000 16 O 3.360149 4.980783 6.311502 3.964674 1.408590 17 O 3.606592 3.715004 5.093808 3.684561 1.407056 18 H 4.026097 5.602401 5.924043 5.105013 4.683593 19 H 1.080499 3.726529 5.557930 1.801884 3.093221 16 17 18 19 16 O 0.000000 17 O 2.630059 0.000000 18 H 3.795484 5.516676 0.000000 19 H 3.123886 4.086303 3.732055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206795 0.6609521 0.5713310 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155991 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.984097 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.901485 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110235 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834799 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850885 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849569 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.317296 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.428338 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843952 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853629 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839113 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855094 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.582264 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.571773 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843924 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834479 Mulliken charges: 1 1 C -0.155991 2 C -0.148146 3 C 0.015903 4 C 0.098515 5 C -0.194932 6 C -0.110235 7 H 0.165201 8 H 0.149115 9 H 0.150431 10 C -0.317296 11 C -0.428338 12 H 0.156048 13 H 0.146371 14 H 0.160887 15 S 1.144906 16 O -0.582264 17 O -0.571773 18 H 0.156076 19 H 0.165521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006876 2 C 0.002285 3 C 0.015903 4 C 0.098515 5 C -0.038884 6 C 0.036136 10 C 0.003982 11 C -0.101930 15 S 1.144906 16 O -0.582264 17 O -0.571773 APT charges: 1 1 C -0.155991 2 C -0.148146 3 C 0.015903 4 C 0.098515 5 C -0.194932 6 C -0.110235 7 H 0.165201 8 H 0.149115 9 H 0.150431 10 C -0.317296 11 C -0.428338 12 H 0.156048 13 H 0.146371 14 H 0.160887 15 S 1.144906 16 O -0.582264 17 O -0.571773 18 H 0.156076 19 H 0.165521 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006876 2 C 0.002285 3 C 0.015903 4 C 0.098515 5 C -0.038884 6 C 0.036136 10 C 0.003982 11 C -0.101930 15 S 1.144906 16 O -0.582264 17 O -0.571773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2629 Z= 1.4870 Tot= 1.5154 N-N= 3.286118075167D+02 E-N=-5.858639118116D+02 KE=-3.419243304917D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.539 17.859 120.048 34.990 10.026 44.920 This type of calculation cannot be archived. MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 7 minutes 9.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 16:53:19 2016.