Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1028. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=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=1,131=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=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.51562 -1.17095 -0.23118 C 1.42788 -1.40191 0.5414 C 0.48968 -0.33517 0.88072 C 0.76272 0.99857 0.35238 C 1.93581 1.17365 -0.49838 C 2.77857 0.14904 -0.76693 H -1.245 0.12951 2.08548 H 3.21966 -1.96622 -0.47656 H 1.21498 -2.39381 0.93895 C -0.67835 -0.62055 1.54624 C -0.12935 2.0219 0.52465 H 2.10989 2.17182 -0.90121 H 3.66158 0.27919 -1.38879 H -0.05806 2.94955 -0.03023 S -2.06548 -0.27963 -0.28937 O -1.81703 -1.38207 -1.15886 O -1.76727 1.13226 -0.44902 H -0.88663 2.04204 1.30075 H -0.90996 -1.62705 1.87114 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= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515615 -1.170947 -0.231177 2 6 0 1.427883 -1.401911 0.541404 3 6 0 0.489681 -0.335165 0.880715 4 6 0 0.762724 0.998573 0.352377 5 6 0 1.935814 1.173652 -0.498384 6 6 0 2.778568 0.149040 -0.766932 7 1 0 -1.244998 0.129511 2.085481 8 1 0 3.219659 -1.966215 -0.476563 9 1 0 1.214980 -2.393808 0.938948 10 6 0 -0.678353 -0.620550 1.546239 11 6 0 -0.129345 2.021901 0.524648 12 1 0 2.109885 2.171821 -0.901211 13 1 0 3.661575 0.279189 -1.388789 14 1 0 -0.058059 2.949546 -0.030229 15 16 0 -2.065475 -0.279627 -0.289369 16 8 0 -1.817029 -1.382074 -1.158856 17 8 0 -1.767267 1.132255 -0.449016 18 1 0 -0.886631 2.042037 1.300752 19 1 0 -0.909959 -1.627053 1.871139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457487 1.460583 0.000000 4 C 2.849558 2.498098 1.460326 0.000000 5 C 2.429962 2.823593 2.503946 1.459653 0.000000 6 C 1.448635 2.437528 2.861503 2.457272 1.353581 7 H 4.604379 3.445826 2.162521 2.791033 4.228966 8 H 1.090112 2.136623 3.457645 3.938736 3.392270 9 H 2.134533 1.089600 2.183452 3.472297 3.913093 10 C 3.696427 2.460985 1.374289 2.474585 3.772733 11 C 4.214423 3.761347 2.462872 1.368453 2.455810 12 H 3.433316 3.913799 3.476392 2.182392 1.090372 13 H 2.180868 3.397223 3.948290 3.457240 2.138022 14 H 4.862370 4.633569 3.452414 2.150899 2.710811 15 S 4.667357 3.762081 2.810872 3.169281 4.262162 16 O 4.435873 3.663432 3.252196 3.821836 4.588223 17 O 4.867779 4.196655 3.002552 2.657246 3.703641 18 H 4.923957 4.218336 2.778805 2.169932 3.457915 19 H 4.045037 2.698961 2.146836 3.463873 4.642953 6 7 8 9 10 6 C 0.000000 7 H 4.932112 0.000000 8 H 2.180179 5.557814 0.000000 9 H 3.438155 3.705829 2.491033 0.000000 10 C 4.230051 1.083725 4.593151 2.664199 0.000000 11 C 3.692119 2.694814 5.303143 4.634365 2.885759 12 H 2.134669 4.934227 4.305260 5.003200 4.643449 13 H 1.087817 6.013935 2.463592 4.306867 5.315910 14 H 4.053643 3.719899 5.925146 5.577756 3.951658 15 S 4.886366 2.545680 5.550879 4.091443 2.325896 16 O 4.859776 3.624615 5.116148 3.823279 3.032168 17 O 4.661802 2.775236 5.871176 4.822174 2.870384 18 H 4.614373 2.098090 6.007208 4.921828 2.681979 19 H 4.870232 1.801030 4.762403 2.443821 1.082705 11 12 13 14 15 11 C 0.000000 12 H 2.658891 0.000000 13 H 4.590137 2.495502 0.000000 14 H 1.083280 2.462407 4.776209 0.000000 15 S 3.115807 4.880326 5.858336 3.811093 0.000000 16 O 4.155660 5.302566 5.729552 4.809439 1.425876 17 O 2.102922 4.039491 5.575233 2.529688 1.451835 18 H 1.084539 3.720832 5.570228 1.811523 3.050948 19 H 3.967022 5.588991 5.929571 5.028538 2.796170 16 17 18 19 16 O 0.000000 17 O 2.613082 0.000000 18 H 4.317389 2.159841 0.000000 19 H 3.172327 3.705655 3.713234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575051 0.8107623 0.6888847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0629271734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825163841E-02 A.U. after 22 cycles NFock= 21 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=1.42D-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=2.52D-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 -0.74640 -0.71335 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 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 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 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058293 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243022 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141921 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079276 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209058 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 0.826673 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838216 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529628 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101477 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856483 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 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852580 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808464 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621897 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645452 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848864 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 0.826409 Mulliken charges: 1 1 C -0.058293 2 C -0.243022 3 C 0.191563 4 C -0.141921 5 C -0.079276 6 C -0.209058 7 H 0.173327 8 H 0.142547 9 H 0.161784 10 C -0.529628 11 C -0.101477 12 H 0.143517 13 H 0.153603 14 H 0.147420 15 S 1.191536 16 O -0.621897 17 O -0.645452 18 H 0.151136 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084254 2 C -0.081238 3 C 0.191563 4 C -0.141921 5 C 0.064241 6 C -0.055455 10 C -0.182711 11 C 0.197080 15 S 1.191536 16 O -0.621897 17 O -0.645452 APT charges: 1 1 C -0.058293 2 C -0.243022 3 C 0.191563 4 C -0.141921 5 C -0.079276 6 C -0.209058 7 H 0.173327 8 H 0.142547 9 H 0.161784 10 C -0.529628 11 C -0.101477 12 H 0.143517 13 H 0.153603 14 H 0.147420 15 S 1.191536 16 O -0.621897 17 O -0.645452 18 H 0.151136 19 H 0.173591 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084254 2 C -0.081238 3 C 0.191563 4 C -0.141921 5 C 0.064241 6 C -0.055455 10 C -0.182711 11 C 0.197080 15 S 1.191536 16 O -0.621897 17 O -0.645452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4335 Y= 1.3979 Z= 2.4957 Tot= 2.8932 N-N= 3.410629271734D+02 E-N=-6.107060630787D+02 KE=-3.438851540000D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.478 -5.274 124.269 -19.025 1.582 50.913 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000436 0.000000731 -0.000000014 2 6 0.000000474 -0.000000037 0.000000161 3 6 -0.000000931 0.000000413 0.000002440 4 6 0.000000543 0.000000305 -0.000000737 5 6 -0.000000398 0.000000920 0.000000828 6 6 -0.000000063 -0.000000654 0.000000462 7 1 0.000000365 -0.000001240 -0.000000258 8 1 0.000000339 -0.000000374 -0.000000048 9 1 -0.000000061 -0.000000156 -0.000000331 10 6 -0.000001911 0.000001456 -0.000006040 11 6 -0.000007341 -0.000005763 -0.000006821 12 1 -0.000000118 -0.000000238 -0.000000164 13 1 0.000000047 0.000000069 -0.000000137 14 1 0.000002228 0.000001276 0.000002390 15 16 0.000002363 -0.000001331 0.000003277 16 8 0.000000572 0.000001163 0.000001616 17 8 0.000002644 0.000002712 0.000001532 18 1 0.000001557 0.000000018 0.000001085 19 1 0.000000129 0.000000732 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007341 RMS 0.000002075 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 2.556649 -1.162917 -0.211480 2 6 0 1.470081 -1.393654 0.560501 3 6 0 0.531287 -0.326039 0.904033 4 6 0 0.805942 1.011820 0.374711 5 6 0 1.980022 1.183233 -0.479156 6 6 0 2.820299 0.158524 -0.748017 7 1 0 -1.205114 0.141008 2.102441 8 1 0 3.260965 -1.957563 -0.457880 9 1 0 1.256482 -2.385528 0.957943 10 6 0 -0.625304 -0.610848 1.579994 11 6 0 -0.070892 2.040114 0.556336 12 1 0 2.154054 2.181320 -0.882369 13 1 0 3.703006 0.286570 -1.370863 14 1 0 0.006677 2.972476 0.010804 15 16 0 -2.028588 -0.271043 -0.276216 16 8 0 -1.777341 -1.375402 -1.139840 17 8 0 -1.741611 1.136385 -0.436734 18 1 0 -0.847679 2.051237 1.313077 19 1 0 -0.860328 -1.616558 1.904163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352710 0.000000 3 C 2.459030 1.462584 0.000000 4 C 2.852732 2.502380 1.464747 0.000000 5 C 2.430755 2.825114 2.507977 1.461826 0.000000 6 C 1.450376 2.438148 2.864201 2.458916 1.352176 7 H 4.604923 3.448106 2.160880 2.790647 4.230363 8 H 1.090062 2.135968 3.459455 3.941774 3.392030 9 H 2.133720 1.089679 2.184105 3.476366 3.914693 10 C 3.693100 2.458208 1.369577 2.476736 3.774460 11 C 4.213422 3.763692 2.466210 1.363530 2.452089 12 H 3.434544 3.915371 3.480152 2.182977 1.090434 13 H 2.181585 3.396950 3.950980 3.459190 2.137245 14 H 4.863460 4.637543 3.457351 2.148354 2.708421 15 S 4.671620 3.768426 2.819392 3.178679 4.269081 16 O 4.437395 3.665684 3.257045 3.829627 4.593571 17 O 4.879813 4.208389 3.017019 2.676562 3.722169 18 H 4.923871 4.219675 2.778543 2.166882 3.458529 19 H 4.044437 2.699244 2.145295 3.467571 4.646141 6 7 8 9 10 6 C 0.000000 7 H 4.932481 0.000000 8 H 2.180869 5.559237 0.000000 9 H 3.439189 3.708466 2.491117 0.000000 10 C 4.228918 1.083706 4.590170 2.660368 0.000000 11 C 3.687913 2.698797 5.302012 4.637836 2.895315 12 H 2.133925 4.935178 4.305321 5.004846 4.645887 13 H 1.087889 6.014538 2.462736 4.306846 5.314807 14 H 4.051001 3.722982 5.925820 5.582768 3.962571 15 S 4.890688 2.550667 5.554883 4.097058 2.351635 16 O 4.862586 3.624821 5.117471 3.824282 3.051103 17 O 4.675909 2.779571 5.882068 4.830896 2.892431 18 H 4.613516 2.097577 6.007306 4.923261 2.684659 19 H 4.871549 1.802008 4.762414 2.442853 1.082486 11 12 13 14 15 11 C 0.000000 12 H 2.653337 0.000000 13 H 4.585991 2.495587 0.000000 14 H 1.083015 2.456607 4.773462 0.000000 15 S 3.141204 4.886307 5.861770 3.839934 0.000000 16 O 4.177886 5.307771 5.731468 4.838465 1.424283 17 O 2.143412 4.057917 5.589153 2.574496 1.445328 18 H 1.084517 3.721197 5.570127 1.809563 3.051783 19 H 3.976317 5.592418 5.930573 5.039419 2.815901 16 17 18 19 16 O 0.000000 17 O 2.608584 0.000000 18 H 4.315429 2.167466 0.000000 19 H 3.188263 3.719564 3.715140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487233 0.8073801 0.6867633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6971657487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.chk" B after Tr= 0.078757 0.017728 0.037941 Rot= 1.000000 -0.000026 -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) = -0.553509830917E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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 0.000048646 -0.000013938 -0.000110458 2 6 -0.000060547 -0.000032314 0.000014697 3 6 0.000349781 0.000119878 0.000084399 4 6 0.000462213 -0.000008780 0.000170690 5 6 0.000115159 0.000091356 0.000046935 6 6 0.000065922 -0.000145560 -0.000078889 7 1 0.000072510 -0.000054587 -0.000004227 8 1 -0.000004206 -0.000005367 -0.000012883 9 1 -0.000002093 -0.000008161 -0.000010764 10 6 0.000617539 0.000089449 0.001209591 11 6 0.000872445 0.000836056 0.000966272 12 1 0.000019902 -0.000000953 -0.000010647 13 1 -0.000004314 -0.000016248 -0.000018546 14 1 0.000211143 0.000093697 0.000216111 15 16 -0.001139393 -0.000569105 -0.001533558 16 8 -0.000204946 -0.000366394 -0.000119829 17 8 -0.001657788 -0.000082026 -0.000836736 18 1 0.000148719 0.000059915 -0.000108415 19 1 0.000089308 0.000013084 0.000136258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657788 RMS 0.000468328 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 = 0.000002788 at pt 18 Maximum DWI gradient std dev = 0.071818709 at pt 20 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.26571 # 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 2.556304 -1.164158 -0.212147 2 6 0 1.470738 -1.394422 0.559772 3 6 0 0.532301 -0.325729 0.907210 4 6 0 0.808560 1.015331 0.377310 5 6 0 1.983066 1.183576 -0.479307 6 6 0 2.820735 0.158267 -0.749175 7 1 0 -1.204561 0.143480 2.101612 8 1 0 3.260297 -1.958630 -0.459824 9 1 0 1.256220 -2.386356 0.956736 10 6 0 -0.613989 -0.609639 1.593917 11 6 0 -0.055083 2.048555 0.567939 12 1 0 2.157327 2.181461 -0.883039 13 1 0 3.702735 0.284363 -1.373534 14 1 0 0.031602 2.986474 0.033817 15 16 0 -2.033717 -0.272269 -0.283483 16 8 0 -1.779278 -1.378790 -1.141025 17 8 0 -1.757698 1.132537 -0.444080 18 1 0 -0.847744 2.052733 1.307445 19 1 0 -0.850421 -1.614333 1.919496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351789 0.000000 3 C 2.460184 1.464063 0.000000 4 C 2.855213 2.505730 1.468181 0.000000 5 C 2.431426 2.826347 2.511005 1.463408 0.000000 6 C 1.451597 2.438581 2.866146 2.460158 1.351213 7 H 4.605160 3.449585 2.159501 2.790340 4.231301 8 H 1.090016 2.135516 3.460795 3.944141 3.391925 9 H 2.133137 1.089739 2.184650 3.479599 3.915985 10 C 3.690543 2.455896 1.366072 2.478770 3.776052 11 C 4.213004 3.765938 2.469282 1.360063 2.449278 12 H 3.435469 3.916637 3.483059 2.183463 1.090477 13 H 2.182049 3.396734 3.952930 3.460638 2.136700 14 H 4.864398 4.641120 3.461821 2.146406 2.705910 15 S 4.676414 3.775118 2.829321 3.189529 4.276959 16 O 4.439161 3.668182 3.263066 3.838497 4.599872 17 O 4.892771 4.220905 3.032593 2.697053 3.741277 18 H 4.923930 4.221049 2.778812 2.164416 3.458525 19 H 4.043801 2.699072 2.144095 3.470689 4.648784 6 7 8 9 10 6 C 0.000000 7 H 4.932567 0.000000 8 H 2.181328 5.560106 0.000000 9 H 3.439906 3.710290 2.491168 0.000000 10 C 4.228130 1.083383 4.587779 2.657142 0.000000 11 C 3.684875 2.702363 5.301469 4.641026 2.903619 12 H 2.133387 4.935970 4.305346 5.006168 4.648197 13 H 1.087956 6.014818 2.462038 4.306778 5.314048 14 H 4.048591 3.726459 5.926399 5.587377 3.972748 15 S 4.895706 2.559106 5.558911 4.102584 2.377830 16 O 4.865821 3.627989 5.118356 3.824923 3.070732 17 O 4.690877 2.786529 5.893711 4.840310 2.914906 18 H 4.612637 2.098397 6.007518 4.924954 2.687924 19 H 4.872505 1.802356 4.762111 2.441488 1.082272 11 12 13 14 15 11 C 0.000000 12 H 2.649105 0.000000 13 H 4.582891 2.495566 0.000000 14 H 1.082817 2.450995 4.770666 0.000000 15 S 3.166407 4.893373 5.865572 3.871127 0.000000 16 O 4.200012 5.314019 5.733463 4.869812 1.422852 17 O 2.182239 4.076805 5.603535 2.620507 1.440645 18 H 1.084065 3.720919 5.569707 1.807553 3.056667 19 H 3.984472 5.595426 5.931300 5.049869 2.838035 16 17 18 19 16 O 0.000000 17 O 2.606331 0.000000 18 H 4.317188 2.177754 0.000000 19 H 3.207031 3.735631 3.717793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395932 0.8037582 0.6844506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3047396013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.chk" B after Tr= 0.000392 0.000183 0.000272 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) = -0.585205179107E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=2.42D-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=2.25D-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 0.000010901 -0.000095190 -0.000141896 2 6 0.000001066 -0.000062080 -0.000033774 3 6 0.000347624 0.000139847 0.000271411 4 6 0.000533521 0.000215714 0.000315957 5 6 0.000306167 0.000087260 0.000048706 6 6 0.000084106 -0.000131709 -0.000138611 7 1 0.000063525 -0.000022894 0.000004320 8 1 -0.000008850 -0.000010979 -0.000022786 9 1 -0.000003557 -0.000008984 -0.000014358 10 6 0.001196305 0.000186652 0.001784680 11 6 0.001666898 0.001155537 0.001450333 12 1 0.000035831 0.000000225 -0.000007934 13 1 -0.000005702 -0.000024910 -0.000028887 14 1 0.000288731 0.000114830 0.000299096 15 16 -0.001772617 -0.000643928 -0.002447316 16 8 -0.000330132 -0.000593568 -0.000201781 17 8 -0.002652343 -0.000390440 -0.001230796 18 1 0.000112351 0.000059365 -0.000098250 19 1 0.000126175 0.000025251 0.000191888 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652343 RMS 0.000734120 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 = 0.000001791 at pt 14 Maximum DWI gradient std dev = 0.039754685 at pt 12 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.53139 # 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 2.555970 -1.165400 -0.213026 2 6 0 1.471380 -1.395025 0.559111 3 6 0 0.533731 -0.325136 0.910351 4 6 0 0.811620 1.018663 0.380085 5 6 0 1.986320 1.183943 -0.479140 6 6 0 2.821276 0.157830 -0.750381 7 1 0 -1.202960 0.146161 2.101894 8 1 0 3.259340 -1.959913 -0.462138 9 1 0 1.255824 -2.387029 0.955481 10 6 0 -0.602817 -0.607974 1.607741 11 6 0 -0.039769 2.056688 0.579429 12 1 0 2.160970 2.181611 -0.883336 13 1 0 3.702403 0.282036 -1.376454 14 1 0 0.056868 3.000149 0.057280 15 16 0 -2.039046 -0.273704 -0.290921 16 8 0 -1.781291 -1.382478 -1.142326 17 8 0 -1.773908 1.129148 -0.451206 18 1 0 -0.846624 2.054983 1.302904 19 1 0 -0.839765 -1.611568 1.935678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351021 0.000000 3 C 2.461192 1.465338 0.000000 4 C 2.857388 2.508630 1.471123 0.000000 5 C 2.432021 2.827402 2.513567 1.464754 0.000000 6 C 1.452610 2.438923 2.867778 2.461241 1.350419 7 H 4.605279 3.450728 2.158238 2.790057 4.232048 8 H 1.089971 2.135146 3.461959 3.946212 3.391857 9 H 2.132643 1.089792 2.185145 3.482404 3.917091 10 C 3.688340 2.453848 1.363119 2.480669 3.777522 11 C 4.212802 3.768064 2.472145 1.357239 2.446894 12 H 3.436251 3.917717 3.485542 2.183901 1.090513 13 H 2.182417 3.396529 3.954569 3.461889 2.136246 14 H 4.865221 4.644377 3.465927 2.144794 2.703542 15 S 4.681384 3.781932 2.839873 3.201055 4.285293 16 O 4.441008 3.670819 3.269675 3.847908 4.606650 17 O 4.906070 4.233684 3.048602 2.718125 3.760731 18 H 4.924079 4.222431 2.779289 2.162250 3.458318 19 H 4.043144 2.698744 2.143057 3.473479 4.651127 6 7 8 9 10 6 C 0.000000 7 H 4.932554 0.000000 8 H 2.181701 5.560748 0.000000 9 H 3.440481 3.711730 2.491213 0.000000 10 C 4.227483 1.083087 4.585673 2.654248 0.000000 11 C 3.682342 2.705739 5.301138 4.643986 2.911163 12 H 2.132925 4.936667 4.305350 5.007295 4.650352 13 H 1.088016 6.014977 2.461425 4.306690 5.313423 14 H 4.046363 3.729995 5.926874 5.591597 3.982169 15 S 4.901026 2.569221 5.562869 4.108020 2.404040 16 O 4.869270 3.632653 5.118988 3.825439 3.090554 17 O 4.706239 2.794739 5.905590 4.849902 2.937398 18 H 4.611796 2.099752 6.007803 4.926709 2.691413 19 H 4.873285 1.802540 4.761673 2.440005 1.082076 11 12 13 14 15 11 C 0.000000 12 H 2.645476 0.000000 13 H 4.580254 2.495509 0.000000 14 H 1.082634 2.445815 4.767983 0.000000 15 S 3.191448 4.900986 5.869537 3.902847 0.000000 16 O 4.221990 5.320829 5.735531 4.901561 1.421516 17 O 2.220310 4.096057 5.618155 2.666635 1.436656 18 H 1.083713 3.720391 5.569196 1.805884 3.063483 19 H 3.991930 5.598166 5.931884 5.059670 2.861102 16 17 18 19 16 O 0.000000 17 O 2.604988 0.000000 18 H 4.320751 2.189504 0.000000 19 H 3.226928 3.752514 3.720758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304659 0.8000344 0.6820597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9049157856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.627796290553E-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 -0.000008062 -0.000141082 -0.000187806 2 6 0.000033699 -0.000057341 -0.000050874 3 6 0.000400371 0.000182995 0.000373285 4 6 0.000631823 0.000321153 0.000415596 5 6 0.000442978 0.000090021 0.000093033 6 6 0.000109866 -0.000149284 -0.000177977 7 1 0.000070871 -0.000003442 0.000018881 8 1 -0.000014628 -0.000016792 -0.000032480 9 1 -0.000005939 -0.000007854 -0.000017119 10 6 0.001493098 0.000302983 0.002086478 11 6 0.002031245 0.001286264 0.001705528 12 1 0.000049104 0.000000974 -0.000002203 13 1 -0.000006977 -0.000031086 -0.000037580 14 1 0.000333028 0.000126402 0.000346731 15 16 -0.002190616 -0.000766947 -0.003006937 16 8 -0.000411331 -0.000772431 -0.000267189 17 8 -0.003222075 -0.000469622 -0.001407463 18 1 0.000110394 0.000065007 -0.000081793 19 1 0.000153151 0.000040082 0.000229891 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222075 RMS 0.000887760 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 = 0.000001223 at pt 14 Maximum DWI gradient std dev = 0.022584265 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.79710 # 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 2.555621 -1.166673 -0.214159 2 6 0 1.472025 -1.395450 0.558522 3 6 0 0.535603 -0.324234 0.913505 4 6 0 0.815168 1.021860 0.383057 5 6 0 1.989883 1.184343 -0.478602 6 6 0 2.821953 0.157206 -0.751642 7 1 0 -1.200306 0.149264 2.103190 8 1 0 3.258020 -1.961467 -0.464920 9 1 0 1.255290 -2.387524 0.954198 10 6 0 -0.591794 -0.605737 1.621391 11 6 0 -0.024984 2.064421 0.590783 12 1 0 2.165142 2.181808 -0.883112 13 1 0 3.702047 0.279565 -1.379623 14 1 0 0.082034 3.013283 0.080911 15 16 0 -2.044587 -0.275348 -0.298551 16 8 0 -1.783393 -1.386477 -1.143750 17 8 0 -1.790295 1.126176 -0.458037 18 1 0 -0.844290 2.057784 1.299623 19 1 0 -0.828535 -1.608120 1.952561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350391 0.000000 3 C 2.462073 1.466425 0.000000 4 C 2.859287 2.511103 1.473602 0.000000 5 C 2.432544 2.828274 2.515690 1.465882 0.000000 6 C 1.453437 2.439175 2.869128 2.462184 1.349778 7 H 4.605300 3.451593 2.157066 2.789699 4.232534 8 H 1.089928 2.134850 3.462967 3.948016 3.391826 9 H 2.132228 1.089837 2.185581 3.484796 3.918007 10 C 3.686477 2.452078 1.360651 2.482355 3.778811 11 C 4.212770 3.769985 2.474689 1.354969 2.444956 12 H 3.436903 3.918608 3.487617 2.184282 1.090541 13 H 2.182706 3.396333 3.955929 3.462962 2.135876 14 H 4.865977 4.647270 3.469576 2.143488 2.701474 15 S 4.686523 3.788900 2.851113 3.213337 4.294189 16 O 4.442915 3.673630 3.276950 3.857946 4.614016 17 O 4.919718 4.246731 3.065065 2.739847 3.780681 18 H 4.924232 4.223668 2.779785 2.160332 3.457965 19 H 4.042532 2.698361 2.142166 3.475903 4.653159 6 7 8 9 10 6 C 0.000000 7 H 4.932413 0.000000 8 H 2.182004 5.561209 0.000000 9 H 3.440926 3.712873 2.491254 0.000000 10 C 4.226942 1.082795 4.583859 2.651721 0.000000 11 C 3.680302 2.708613 5.300981 4.646610 2.917734 12 H 2.132533 4.937152 4.305345 5.008226 4.652272 13 H 1.088070 6.014983 2.460908 4.306588 5.312900 14 H 4.044438 3.733177 5.927306 5.595343 3.990542 15 S 4.906689 2.580981 5.566715 4.113374 2.430213 16 O 4.872978 3.638833 5.119303 3.825842 3.110541 17 O 4.722069 2.803984 5.917692 4.859638 2.959721 18 H 4.610989 2.101170 6.008073 4.928317 2.694742 19 H 4.873926 1.802582 4.761198 2.438550 1.081892 11 12 13 14 15 11 C 0.000000 12 H 2.642498 0.000000 13 H 4.578096 2.495421 0.000000 14 H 1.082478 2.441317 4.765592 0.000000 15 S 3.216244 4.909291 5.873707 3.934666 0.000000 16 O 4.243737 5.328368 5.737715 4.933305 1.420279 17 O 2.257576 4.115887 5.633107 2.712425 1.433307 18 H 1.083403 3.719730 5.568626 1.804525 3.072194 19 H 3.998461 5.600598 5.932367 5.068488 2.884885 16 17 18 19 16 O 0.000000 17 O 2.604549 0.000000 18 H 4.326074 2.202768 0.000000 19 H 3.247771 3.769926 3.723631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214051 0.7962019 0.6795859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4989941579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.675903721924E-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=3.73D-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 -0.000025701 -0.000170605 -0.000232467 2 6 0.000054485 -0.000038141 -0.000054800 3 6 0.000451516 0.000226120 0.000434488 4 6 0.000711360 0.000375516 0.000482930 5 6 0.000546460 0.000091409 0.000148408 6 6 0.000133596 -0.000166587 -0.000200791 7 1 0.000078492 0.000013674 0.000033522 8 1 -0.000020869 -0.000021719 -0.000041100 9 1 -0.000008172 -0.000005449 -0.000018138 10 6 0.001622645 0.000414587 0.002183491 11 6 0.002163448 0.001291176 0.001794882 12 1 0.000060196 0.000002022 0.000005888 13 1 -0.000007455 -0.000034828 -0.000042975 14 1 0.000345257 0.000122631 0.000362653 15 16 -0.002422488 -0.000855987 -0.003293680 16 8 -0.000459568 -0.000884432 -0.000313528 17 8 -0.003500416 -0.000481396 -0.001437840 18 1 0.000110134 0.000068486 -0.000058652 19 1 0.000167079 0.000053522 0.000247708 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500416 RMS 0.000959355 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 = 0.000000838 at pt 33 Maximum DWI gradient std dev = 0.015873781 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.06282 # 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 2.555222 -1.167996 -0.215559 2 6 0 1.472679 -1.395705 0.558002 3 6 0 0.537898 -0.323032 0.916721 4 6 0 0.819204 1.024971 0.386241 5 6 0 1.993798 1.184786 -0.477690 6 6 0 2.822771 0.156421 -0.752951 7 1 0 -1.196714 0.152870 2.105342 8 1 0 3.256297 -1.963301 -0.468215 9 1 0 1.254626 -2.387834 0.952921 10 6 0 -0.580925 -0.602921 1.634788 11 6 0 -0.010671 2.071743 0.601968 12 1 0 2.169915 2.182087 -0.882289 13 1 0 3.701708 0.276957 -1.382986 14 1 0 0.106734 3.025699 0.104335 15 16 0 -2.050319 -0.277182 -0.306333 16 8 0 -1.785587 -1.390724 -1.145302 17 8 0 -1.806883 1.123500 -0.464557 18 1 0 -0.840862 2.060978 1.297561 19 1 0 -0.816965 -1.603991 1.969844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349870 0.000000 3 C 2.462848 1.467353 0.000000 4 C 2.860948 2.513206 1.475687 0.000000 5 C 2.433001 2.828986 2.517447 1.466829 0.000000 6 C 1.454116 2.439353 2.870248 2.463010 1.349259 7 H 4.605247 3.452247 2.155964 2.789228 4.232762 8 H 1.089886 2.134614 3.463845 3.949593 3.391821 9 H 2.131878 1.089875 2.185960 3.486826 3.918755 10 C 3.684904 2.450565 1.358574 2.483800 3.779902 11 C 4.212845 3.771665 2.476881 1.353130 2.443409 12 H 3.437447 3.919333 3.489346 2.184607 1.090562 13 H 2.182934 3.396145 3.957061 3.463888 2.135573 14 H 4.866673 4.649779 3.472733 2.142429 2.699764 15 S 4.691780 3.796010 2.863012 3.226364 4.303672 16 O 4.444846 3.676625 3.284889 3.868610 4.621981 17 O 4.933651 4.259995 3.081945 2.762227 3.801197 18 H 4.924347 4.224699 2.780201 2.158618 3.457531 19 H 4.041995 2.697990 2.141396 3.477971 4.654899 6 7 8 9 10 6 C 0.000000 7 H 4.932151 0.000000 8 H 2.182256 5.561537 0.000000 9 H 3.441266 3.713802 2.491293 0.000000 10 C 4.226470 1.082515 4.582306 2.649548 0.000000 11 C 3.678675 2.710886 5.300938 4.648868 2.923308 12 H 2.132198 4.937393 4.305337 5.008985 4.653930 13 H 1.088119 6.014846 2.460478 4.306481 5.312447 14 H 4.042840 3.735794 5.927705 5.598580 3.997756 15 S 4.912686 2.594179 5.570402 4.118645 2.456253 16 O 4.876942 3.646388 5.119266 3.826181 3.130614 17 O 4.738365 2.814038 5.929937 4.869451 2.981737 18 H 4.610221 2.102383 6.008286 4.929683 2.697711 19 H 4.874458 1.802535 4.760746 2.437218 1.081720 11 12 13 14 15 11 C 0.000000 12 H 2.640104 0.000000 13 H 4.576358 2.495317 0.000000 14 H 1.082338 2.437586 4.763565 0.000000 15 S 3.240775 4.918344 5.878101 3.966176 0.000000 16 O 4.265203 5.336680 5.740040 4.964602 1.419130 17 O 2.294126 4.136427 5.648426 2.757522 1.430457 18 H 1.083136 3.719031 5.568034 1.803445 3.082573 19 H 4.004024 5.602722 5.932776 5.076158 2.909049 16 17 18 19 16 O 0.000000 17 O 2.604840 0.000000 18 H 4.332936 2.217458 0.000000 19 H 3.269228 3.787540 3.726196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124784 0.7922712 0.6770361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0895027453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.725910389735E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=8.54D-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 -0.000043899 -0.000188744 -0.000272574 2 6 0.000066669 -0.000014030 -0.000050803 3 6 0.000495600 0.000264125 0.000469238 4 6 0.000771790 0.000397480 0.000525251 5 6 0.000623448 0.000092938 0.000204292 6 6 0.000154285 -0.000179767 -0.000210365 7 1 0.000084662 0.000028033 0.000045457 8 1 -0.000027064 -0.000025587 -0.000048486 9 1 -0.000009990 -0.000002611 -0.000017846 10 6 0.001640028 0.000510076 0.002146670 11 6 0.002151382 0.001223525 0.001776409 12 1 0.000069430 0.000003338 0.000014950 13 1 -0.000007074 -0.000036711 -0.000045401 14 1 0.000335502 0.000111342 0.000355106 15 16 -0.002518588 -0.000914028 -0.003380516 16 8 -0.000483516 -0.000937840 -0.000345671 17 8 -0.003583365 -0.000465213 -0.001380607 18 1 0.000110623 0.000069251 -0.000034806 19 1 0.000170076 0.000064425 0.000249702 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583365 RMS 0.000975603 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= -0.0002772803 Current lowest Hessian eigenvalue = 0.0000114169 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 67 Maximum DWI gradient std dev = 0.012443836 at pt 71 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.32855 # 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 2.554740 -1.169380 -0.217239 2 6 0 1.473345 -1.395801 0.557551 3 6 0 0.540604 -0.321536 0.920043 4 6 0 0.823730 1.028035 0.389649 5 6 0 1.998106 1.185284 -0.476399 6 6 0 2.823739 0.155495 -0.754296 7 1 0 -1.192286 0.157036 2.108211 8 1 0 3.254129 -1.965421 -0.472067 9 1 0 1.253841 -2.387963 0.951675 10 6 0 -0.570224 -0.599530 1.647868 11 6 0 0.003218 2.078659 0.612946 12 1 0 2.175363 2.182478 -0.880802 13 1 0 3.701430 0.274216 -1.386484 14 1 0 0.130685 3.037300 0.127214 15 16 0 -2.056231 -0.279198 -0.314225 16 8 0 -1.787874 -1.395157 -1.146996 17 8 0 -1.823693 1.121019 -0.470763 18 1 0 -0.836438 2.064444 1.296660 19 1 0 -0.805275 -1.599202 1.987244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349437 0.000000 3 C 2.463533 1.468146 0.000000 4 C 2.862401 2.514990 1.477437 0.000000 5 C 2.433403 2.829563 2.518902 1.467625 0.000000 6 C 1.454677 2.439473 2.871180 2.463731 1.348838 7 H 4.605138 3.452743 2.154920 2.788622 4.232742 8 H 1.089846 2.134426 3.464614 3.950971 3.391837 9 H 2.131581 1.089908 2.186282 3.488540 3.919365 10 C 3.683579 2.449288 1.356816 2.484993 3.780792 11 C 4.212983 3.773090 2.478714 1.351633 2.442206 12 H 3.437906 3.919920 3.490783 2.184879 1.090577 13 H 2.183118 3.395968 3.958006 3.464686 2.135325 14 H 4.867324 4.651915 3.475397 2.141571 2.698439 15 S 4.697114 3.803248 2.875545 3.240135 4.313775 16 O 4.446765 3.679813 3.293497 3.879899 4.630553 17 O 4.947815 4.273437 3.099226 2.785283 3.822343 18 H 4.924388 4.225479 2.780465 2.157075 3.457065 19 H 4.041558 2.697684 2.140733 3.479704 4.656377 6 7 8 9 10 6 C 0.000000 7 H 4.931775 0.000000 8 H 2.182469 5.561768 0.000000 9 H 3.441525 3.714584 2.491332 0.000000 10 C 4.226043 1.082252 4.580989 2.647715 0.000000 11 C 3.677397 2.712504 5.300967 4.650753 2.927899 12 H 2.131914 4.937375 4.305330 5.009602 4.655319 13 H 1.088163 6.014572 2.460124 4.306376 5.312039 14 H 4.041584 3.737716 5.928091 5.601312 4.003772 15 S 4.919017 2.608620 5.573884 4.123829 2.482063 16 O 4.881158 3.655189 5.118840 3.826501 3.150708 17 O 4.755129 2.824720 5.942254 4.879293 3.003343 18 H 4.609491 2.103199 6.008406 4.930742 2.700180 19 H 4.874910 1.802438 4.760366 2.436085 1.081558 11 12 13 14 15 11 C 0.000000 12 H 2.638233 0.000000 13 H 4.574987 2.495208 0.000000 14 H 1.082209 2.434651 4.761947 0.000000 15 S 3.265037 4.928209 5.882743 3.997077 0.000000 16 O 4.286351 5.345800 5.742527 4.995113 1.418058 17 O 2.330043 4.157797 5.664151 2.801660 1.428000 18 H 1.082908 3.718362 5.567444 1.802603 3.094431 19 H 4.008617 5.604551 5.933138 5.082605 2.933267 16 17 18 19 16 O 0.000000 17 O 2.605708 0.000000 18 H 4.341144 2.233497 0.000000 19 H 3.290987 3.805071 3.728294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037359 0.7882514 0.6744140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6782530950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.775464976988E-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 -0.000062906 -0.000198829 -0.000305746 2 6 0.000072867 0.000009483 -0.000042823 3 6 0.000528962 0.000293854 0.000486533 4 6 0.000812810 0.000400302 0.000548144 5 6 0.000679063 0.000094686 0.000254479 6 6 0.000171284 -0.000186974 -0.000209340 7 1 0.000088395 0.000039641 0.000053861 8 1 -0.000032864 -0.000028317 -0.000054508 9 1 -0.000011340 0.000000177 -0.000016700 10 6 0.001585956 0.000583132 0.002026657 11 6 0.002055899 0.001119236 0.001689088 12 1 0.000076916 0.000004748 0.000023951 13 1 -0.000005956 -0.000037184 -0.000045344 14 1 0.000312224 0.000097247 0.000331707 15 16 -0.002518962 -0.000945329 -0.003323241 16 8 -0.000489294 -0.000943108 -0.000368052 17 8 -0.003537736 -0.000442507 -0.001275593 18 1 0.000110010 0.000067596 -0.000013109 19 1 0.000164671 0.000072145 0.000240037 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537736 RMS 0.000955532 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 = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010548890 at pt 71 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.59429 # 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 2.554144 -1.170836 -0.219205 2 6 0 1.474020 -1.395749 0.557168 3 6 0 0.543709 -0.319758 0.923501 4 6 0 0.828750 1.031089 0.393287 5 6 0 2.002843 1.185847 -0.474725 6 6 0 2.824867 0.154445 -0.755660 7 1 0 -1.187115 0.161786 2.111674 8 1 0 3.251478 -1.967830 -0.476512 9 1 0 1.252940 -2.387917 0.950476 10 6 0 -0.559709 -0.595588 1.660574 11 6 0 0.016729 2.085194 0.623669 12 1 0 2.181551 2.183007 -0.878600 13 1 0 3.701257 0.271348 -1.390056 14 1 0 0.153697 3.048049 0.149262 15 16 0 -2.062311 -0.281395 -0.322171 16 8 0 -1.790249 -1.399711 -1.148852 17 8 0 -1.840742 1.118644 -0.476657 18 1 0 -0.831115 2.068100 1.296828 19 1 0 -0.793670 -1.593797 2.004493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349077 0.000000 3 C 2.464135 1.468822 0.000000 4 C 2.863669 2.516500 1.478905 0.000000 5 C 2.433758 2.830035 2.520110 1.468295 0.000000 6 C 1.455144 2.439551 2.871956 2.464359 1.348495 7 H 4.604986 3.453121 2.153925 2.787876 4.232493 8 H 1.089808 2.134275 3.465284 3.952173 3.391868 9 H 2.131331 1.089937 2.186554 3.489985 3.919865 10 C 3.682466 2.448227 1.355319 2.485942 3.781492 11 C 4.213152 3.774267 2.480202 1.350405 2.441300 12 H 3.438297 3.920399 3.491980 2.185105 1.090587 13 H 2.183267 3.395804 3.958796 3.465374 2.135123 14 H 4.867946 4.653706 3.477596 2.140881 2.697498 15 S 4.702485 3.810598 2.888686 3.254647 4.324529 16 O 4.448638 3.683202 3.302772 3.891803 4.639731 17 O 4.962159 4.287029 3.116897 2.809030 3.844172 18 H 4.924332 4.225991 2.780536 2.155674 3.456601 19 H 4.041236 2.697478 2.140164 3.481128 4.657620 6 7 8 9 10 6 C 0.000000 7 H 4.931294 0.000000 8 H 2.182652 5.561931 0.000000 9 H 3.441723 3.715270 2.491370 0.000000 10 C 4.225647 1.082009 4.579883 2.646201 0.000000 11 C 3.676409 2.713467 5.301038 4.652284 2.931560 12 H 2.131674 4.937103 4.305330 5.010108 4.656447 13 H 1.088202 6.014175 2.459833 4.306279 5.311662 14 H 4.040665 3.738897 5.928480 5.603570 4.008628 15 S 4.925686 2.624115 5.577117 4.128916 2.507550 16 O 4.885622 3.665115 5.117990 3.826843 3.170759 17 O 4.772361 2.835889 5.954580 4.889125 3.024465 18 H 4.608795 2.103508 6.008414 4.931463 2.702074 19 H 4.875306 1.802320 4.760096 2.435198 1.081406 11 12 13 14 15 11 C 0.000000 12 H 2.636823 0.000000 13 H 4.573935 2.495102 0.000000 14 H 1.082086 2.432486 4.760751 0.000000 15 S 3.289037 4.938953 5.887667 4.027175 0.000000 16 O 4.307152 5.355753 5.745195 5.024599 1.417056 17 O 2.365403 4.180103 5.680313 2.844673 1.425858 18 H 1.082716 3.717774 5.566872 1.801961 3.107593 19 H 4.012281 5.606105 5.933473 5.087840 2.957231 16 17 18 19 16 O 0.000000 17 O 2.607011 0.000000 18 H 4.350517 2.250792 0.000000 19 H 3.312767 3.822277 3.729837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952154 0.7841514 0.6717213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2665968015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.823100047091E-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 -0.000081720 -0.000202912 -0.000330591 2 6 0.000074722 0.000029767 -0.000033666 3 6 0.000550345 0.000314345 0.000491095 4 6 0.000835518 0.000391895 0.000555646 5 6 0.000716878 0.000096270 0.000296137 6 6 0.000184548 -0.000188165 -0.000199943 7 1 0.000089580 0.000048439 0.000058878 8 1 -0.000038007 -0.000029904 -0.000059045 9 1 -0.000012287 0.000002651 -0.000015138 10 6 0.001488796 0.000631580 0.001859684 11 6 0.001916237 0.001002025 0.001560304 12 1 0.000082695 0.000006028 0.000032165 13 1 -0.000004314 -0.000036607 -0.000043384 14 1 0.000282147 0.000083248 0.000299080 15 16 -0.002454980 -0.000955980 -0.003165251 16 8 -0.000481438 -0.000911738 -0.000384232 17 8 -0.003410034 -0.000421823 -0.001149127 18 1 0.000107815 0.000064351 0.000004759 19 1 0.000153499 0.000076530 0.000222628 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410034 RMS 0.000912600 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009168623 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.86002 # 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 2.553413 -1.172367 -0.221460 2 6 0 1.474702 -1.395562 0.556849 3 6 0 0.547199 -0.317708 0.927114 4 6 0 0.834258 1.034159 0.397153 5 6 0 2.008038 1.186485 -0.472664 6 6 0 2.826167 0.153289 -0.757020 7 1 0 -1.181291 0.167112 2.115628 8 1 0 3.248319 -1.970522 -0.481571 9 1 0 1.251920 -2.387704 0.949328 10 6 0 -0.549401 -0.591133 1.672854 11 6 0 0.029905 2.091390 0.634084 12 1 0 2.188530 2.183690 -0.875649 13 1 0 3.701230 0.268362 -1.393639 14 1 0 0.175677 3.057967 0.170255 15 16 0 -2.068553 -0.283777 -0.330110 16 8 0 -1.792706 -1.404317 -1.150895 17 8 0 -1.858039 1.116303 -0.482251 18 1 0 -0.824992 2.071904 1.297938 19 1 0 -0.782320 -1.587840 2.021357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348777 0.000000 3 C 2.464662 1.469397 0.000000 4 C 2.864774 2.517780 1.480137 0.000000 5 C 2.434075 2.830426 2.521116 1.468858 0.000000 6 C 1.455536 2.439601 2.872602 2.464903 1.348216 7 H 4.604801 3.453410 2.152973 2.786999 4.232044 8 H 1.089773 2.134154 3.465867 3.953220 3.391913 9 H 2.131121 1.089962 2.186780 3.491201 3.920281 10 C 3.681537 2.447359 1.354039 2.486665 3.782020 11 C 4.213331 3.775214 2.481374 1.349392 2.440646 12 H 3.438636 3.920797 3.492981 2.185292 1.090592 13 H 2.183389 3.395656 3.959456 3.465965 2.134958 14 H 4.868551 4.655195 3.479375 2.140330 2.696912 15 S 4.707862 3.818038 2.902400 3.269890 4.335965 16 O 4.450438 3.686790 3.312702 3.904300 4.649506 17 O 4.976638 4.300739 3.134943 2.833472 3.866726 18 H 4.924172 4.226242 2.780407 2.154400 3.456162 19 H 4.041034 2.697388 2.139678 3.482276 4.658661 6 7 8 9 10 6 C 0.000000 7 H 4.930722 0.000000 8 H 2.182810 5.562046 0.000000 9 H 3.441879 3.715892 2.491410 0.000000 10 C 4.225271 1.081790 4.578967 2.644979 0.000000 11 C 3.675661 2.713819 5.301132 4.653492 2.934378 12 H 2.131474 4.936600 4.305337 5.010531 4.657336 13 H 1.088238 6.013670 2.459594 4.306194 5.311307 14 H 4.040060 3.739369 5.928887 5.605407 4.012416 15 S 4.932704 2.640486 5.580069 4.133886 2.532618 16 O 4.890323 3.676056 5.116689 3.827236 3.190711 17 O 4.790061 2.847442 5.966857 4.898911 3.045054 18 H 4.608133 2.103283 6.008304 4.931855 2.703383 19 H 4.875663 1.802199 4.759952 2.434576 1.081263 11 12 13 14 15 11 C 0.000000 12 H 2.635806 0.000000 13 H 4.573152 2.495006 0.000000 14 H 1.081969 2.431019 4.759956 0.000000 15 S 3.312796 4.950633 5.892907 4.056377 0.000000 16 O 4.327590 5.366544 5.748054 5.052915 1.416118 17 O 2.400278 4.203427 5.696939 2.886491 1.423969 18 H 1.082557 3.717296 5.566330 1.801480 3.121893 19 H 4.015093 5.607409 5.933794 5.091941 2.980666 16 17 18 19 16 O 0.000000 17 O 2.608616 0.000000 18 H 4.360890 2.269236 0.000000 19 H 3.334328 3.838960 3.730802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869456 0.7799802 0.6689587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8555375302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.867962646856E-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=5.81D-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 -0.000098905 -0.000202205 -0.000346415 2 6 0.000073155 0.000045899 -0.000025397 3 6 0.000559588 0.000325943 0.000485195 4 6 0.000841643 0.000376982 0.000550734 5 6 0.000739594 0.000097137 0.000328330 6 6 0.000194418 -0.000184205 -0.000184107 7 1 0.000088505 0.000054509 0.000061064 8 1 -0.000042288 -0.000030403 -0.000061986 9 1 -0.000012957 0.000004704 -0.000013520 10 6 0.001368386 0.000656230 0.001671102 11 6 0.001757753 0.000886607 0.001409564 12 1 0.000086817 0.000006979 0.000039165 13 1 -0.000002339 -0.000035281 -0.000040067 14 1 0.000250118 0.000070796 0.000262414 15 16 -0.002350123 -0.000951530 -0.002940886 16 8 -0.000463582 -0.000854522 -0.000396427 17 8 -0.003232798 -0.000405817 -0.001017677 18 1 0.000104087 0.000060375 0.000018118 19 1 0.000138928 0.000077801 0.000200796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232798 RMS 0.000856316 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008098676 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12576 # 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 2.552531 -1.173973 -0.223996 2 6 0 1.475380 -1.395251 0.556581 3 6 0 0.551050 -0.315401 0.930884 4 6 0 0.840244 1.037268 0.401240 5 6 0 2.013713 1.187204 -0.470215 6 6 0 2.827650 0.152044 -0.758350 7 1 0 -1.174899 0.172982 2.119984 8 1 0 3.244638 -1.973487 -0.487241 9 1 0 1.250772 -2.387337 0.948221 10 6 0 -0.539322 -0.586219 1.684668 11 6 0 0.042793 2.097299 0.644136 12 1 0 2.196342 2.184535 -0.871928 13 1 0 3.701391 0.265269 -1.397169 14 1 0 0.196618 3.067115 0.190031 15 16 0 -2.074953 -0.286351 -0.337974 16 8 0 -1.795233 -1.408913 -1.153155 17 8 0 -1.875590 1.113931 -0.487558 18 1 0 -0.818164 2.075846 1.299834 19 1 0 -0.771364 -1.581412 2.037635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348525 0.000000 3 C 2.465120 1.469885 0.000000 4 C 2.865734 2.518865 1.481172 0.000000 5 C 2.434360 2.830758 2.521960 1.469334 0.000000 6 C 1.455866 2.439632 2.873139 2.465371 1.347989 7 H 4.604592 3.453630 2.152064 2.786014 4.231432 8 H 1.089740 2.134056 3.466373 3.954131 3.391967 9 H 2.130944 1.089984 2.186968 3.492226 3.920636 10 C 3.680762 2.446658 1.352939 2.487188 3.782398 11 C 4.213509 3.775960 2.482271 1.348551 2.440199 12 H 3.438933 3.921134 3.493823 2.185447 1.090594 13 H 2.183491 3.395525 3.960007 3.466471 2.134823 14 H 4.869145 4.656426 3.480790 2.139893 2.696632 15 S 4.713224 3.825540 2.916632 3.285846 4.348108 16 O 4.452144 3.690568 3.323256 3.917357 4.659860 17 O 4.991215 4.314536 3.153340 2.858600 3.890031 18 H 4.923918 4.226261 2.780096 2.153238 3.455761 19 H 4.040948 2.697413 2.139267 3.483183 4.659528 6 7 8 9 10 6 C 0.000000 7 H 4.930076 0.000000 8 H 2.182948 5.562127 0.000000 9 H 3.442003 3.716469 2.491450 0.000000 10 C 4.224911 1.081594 4.578215 2.644015 0.000000 11 C 3.675107 2.713650 5.301238 4.654421 2.936466 12 H 2.131307 4.935904 4.305352 5.010894 4.658017 13 H 1.088270 6.013076 2.459395 4.306124 5.310970 14 H 4.039728 3.739222 5.929317 5.606883 4.015271 15 S 4.940084 2.657563 5.582720 4.138706 2.557179 16 O 4.895253 3.687905 5.114927 3.827693 3.210510 17 O 4.808225 2.859305 5.979037 4.908613 3.065076 18 H 4.607504 2.102568 6.008086 4.931949 2.704152 19 H 4.875994 1.802088 4.759937 2.434209 1.081129 11 12 13 14 15 11 C 0.000000 12 H 2.635115 0.000000 13 H 4.572592 2.494922 0.000000 14 H 1.081858 2.430144 4.759515 0.000000 15 S 3.336342 4.963300 5.898503 4.084674 0.000000 16 O 4.347656 5.378162 5.751113 5.080005 1.415242 17 O 2.434736 4.227832 5.714047 2.927132 1.422291 18 H 1.082427 3.716935 5.565824 1.801127 3.137181 19 H 4.017164 5.608493 5.934109 5.095040 3.003339 16 17 18 19 16 O 0.000000 17 O 2.610406 0.000000 18 H 4.372111 2.288711 0.000000 19 H 3.355474 3.854970 3.731230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789490 0.7757475 0.6661263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4458468461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.909621392162E-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=6.78D-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 -0.000113106 -0.000197588 -0.000353068 2 6 0.000068676 0.000057888 -0.000019531 3 6 0.000557177 0.000329618 0.000470112 4 6 0.000833291 0.000358470 0.000535676 5 6 0.000749505 0.000096792 0.000351079 6 6 0.000201514 -0.000176236 -0.000163478 7 1 0.000085641 0.000058059 0.000061075 8 1 -0.000045557 -0.000029911 -0.000063270 9 1 -0.000013481 0.000006317 -0.000012130 10 6 0.001238433 0.000660021 0.001478078 11 6 0.001596418 0.000781107 0.001250848 12 1 0.000089363 0.000007468 0.000044729 13 1 -0.000000182 -0.000033447 -0.000035853 14 1 0.000219256 0.000060379 0.000225488 15 16 -0.002221435 -0.000936320 -0.002677379 16 8 -0.000438740 -0.000781087 -0.000405759 17 8 -0.003028826 -0.000394333 -0.000890763 18 1 0.000099173 0.000056330 0.000026997 19 1 0.000122883 0.000076473 0.000177150 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028826 RMS 0.000793368 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007246583 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39149 # 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 2.551495 -1.175650 -0.226791 2 6 0 1.476040 -1.394827 0.556346 3 6 0 0.555230 -0.312852 0.934793 4 6 0 0.846686 1.040434 0.405526 5 6 0 2.019881 1.188006 -0.467379 6 6 0 2.829334 0.150724 -0.759618 7 1 0 -1.168021 0.179347 2.124668 8 1 0 3.240444 -1.976705 -0.493490 9 1 0 1.249476 -2.386827 0.947127 10 6 0 -0.529492 -0.580903 1.695983 11 6 0 0.055442 2.102980 0.653772 12 1 0 2.205011 2.185540 -0.867436 13 1 0 3.701783 0.262080 -1.400577 14 1 0 0.216583 3.075580 0.208496 15 16 0 -2.081507 -0.289125 -0.345694 16 8 0 -1.797816 -1.413437 -1.155660 17 8 0 -1.893393 1.111477 -0.492592 18 1 0 -0.810725 2.079946 1.302343 19 1 0 -0.760902 -1.574599 2.053173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348312 0.000000 3 C 2.465517 1.470300 0.000000 4 C 2.866571 2.519787 1.482044 0.000000 5 C 2.434619 2.831043 2.522671 1.469737 0.000000 6 C 1.456148 2.439650 2.873583 2.465773 1.347803 7 H 4.604365 3.453797 2.151198 2.784954 4.230700 8 H 1.089710 2.133977 3.466810 3.954925 3.392028 9 H 2.130795 1.090003 2.187122 3.493092 3.920942 10 C 3.680117 2.446099 1.351992 2.487545 3.782655 11 C 4.213679 3.776538 2.482943 1.347849 2.439913 12 H 3.439197 3.921426 3.494535 2.185577 1.090593 13 H 2.183576 3.395412 3.960467 3.466904 2.134712 14 H 4.869728 4.657442 3.481905 2.139549 2.696595 15 S 4.718556 3.833066 2.931312 3.302480 4.360975 16 O 4.453746 3.694516 3.334382 3.930926 4.670766 17 O 5.005860 4.328384 3.172049 2.884389 3.914103 18 H 4.923584 4.226092 2.779642 2.152180 3.455402 19 H 4.040962 2.697539 2.138920 3.483888 4.660249 6 7 8 9 10 6 C 0.000000 7 H 4.929378 0.000000 8 H 2.183069 5.562182 0.000000 9 H 3.442106 3.717007 2.491491 0.000000 10 C 4.224567 1.081421 4.577605 2.643269 0.000000 11 C 3.674704 2.713072 5.301347 4.655120 2.937955 12 H 2.131169 4.935063 4.305374 5.011210 4.658522 13 H 1.088300 6.012420 2.459227 4.306069 5.310649 14 H 4.039616 3.738584 5.929764 5.608060 4.017352 15 S 4.947844 2.675184 5.585063 4.143331 2.581149 16 O 4.900405 3.700561 5.112710 3.828210 3.230112 17 O 4.826852 2.871426 5.991089 4.918186 3.084516 18 H 4.606909 2.101465 6.007779 4.931802 2.704471 19 H 4.876302 1.801994 4.760037 2.434065 1.081002 11 12 13 14 15 11 C 0.000000 12 H 2.634680 0.000000 13 H 4.572206 2.494848 0.000000 14 H 1.081752 2.429742 4.759362 0.000000 15 S 3.359709 4.976988 5.904494 4.112126 0.000000 16 O 4.367356 5.390579 5.754384 5.105879 1.414427 17 O 2.468843 4.253355 5.731658 2.966685 1.420793 18 H 1.082322 3.716686 5.565352 1.800875 3.153317 19 H 4.018622 5.609389 5.934420 5.097300 3.025062 16 17 18 19 16 O 0.000000 17 O 2.612276 0.000000 18 H 4.384045 2.309089 0.000000 19 H 3.376058 3.870201 3.731209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712443 0.7714629 0.6632241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0381453172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.947928108030E-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=1.73D-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=1.82D-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 -0.000123300 -0.000189753 -0.000350941 2 6 0.000061556 0.000066161 -0.000017019 3 6 0.000544179 0.000326670 0.000446885 4 6 0.000812836 0.000338157 0.000512393 5 6 0.000748643 0.000094935 0.000364853 6 6 0.000206606 -0.000165422 -0.000139430 7 1 0.000081513 0.000059455 0.000059516 8 1 -0.000047725 -0.000028571 -0.000062930 9 1 -0.000014009 0.000007518 -0.000011166 10 6 0.001108168 0.000647120 0.001291654 11 6 0.001441777 0.000688964 0.001094035 12 1 0.000090448 0.000007428 0.000048789 13 1 0.000002066 -0.000031296 -0.000031095 14 1 0.000191280 0.000051923 0.000190780 15 16 -0.002080808 -0.000913547 -0.002396250 16 8 -0.000409515 -0.000699378 -0.000412428 17 8 -0.002814000 -0.000386167 -0.000773167 18 1 0.000093500 0.000052598 0.000031935 19 1 0.000106786 0.000073206 0.000153585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814000 RMS 0.000728392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006575798 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.65723 # 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 2.550311 -1.177389 -0.229815 2 6 0 1.476660 -1.394300 0.556115 3 6 0 0.559693 -0.310079 0.938806 4 6 0 0.853554 1.043667 0.409981 5 6 0 2.026547 1.188889 -0.464167 6 6 0 2.831238 0.149344 -0.760785 7 1 0 -1.160730 0.186144 2.129621 8 1 0 3.235765 -1.980148 -0.500254 9 1 0 1.248001 -2.386190 0.945999 10 6 0 -0.519927 -0.575247 1.706774 11 6 0 0.067900 2.108496 0.662951 12 1 0 2.214544 2.186695 -0.862192 13 1 0 3.702454 0.258809 -1.403791 14 1 0 0.235686 3.083462 0.225615 15 16 0 -2.088208 -0.292107 -0.353204 16 8 0 -1.800443 -1.417837 -1.158435 17 8 0 -1.911444 1.108897 -0.497364 18 1 0 -0.802760 2.084240 1.305290 19 1 0 -0.750999 -1.567484 2.067857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465860 1.470652 0.000000 4 C 2.867300 2.520574 1.482780 0.000000 5 C 2.434855 2.831292 2.523272 1.470080 0.000000 6 C 1.456389 2.439660 2.873952 2.466118 1.347650 7 H 4.604127 3.453918 2.150379 2.783855 4.229890 8 H 1.089682 2.133913 3.467188 3.955618 3.392094 9 H 2.130669 1.090019 2.187249 3.493826 3.921210 10 C 3.679580 2.445654 1.351172 2.487771 3.782815 11 C 4.213839 3.776983 2.483437 1.347260 2.439748 12 H 3.439433 3.921682 3.495141 2.185688 1.090589 13 H 2.183647 3.395314 3.960851 3.467275 2.134620 14 H 4.870293 4.658283 3.482778 2.139280 2.696738 15 S 4.723855 3.840570 2.946352 3.319745 4.374571 16 O 4.455245 3.698600 3.346011 3.944950 4.682187 17 O 5.020552 4.342241 3.191018 2.910798 3.938943 18 H 4.923196 4.225785 2.779091 2.151220 3.455085 19 H 4.041055 2.697744 2.138630 3.484431 4.660848 6 7 8 9 10 6 C 0.000000 7 H 4.928652 0.000000 8 H 2.183176 5.562215 0.000000 9 H 3.442192 3.717505 2.491531 0.000000 10 C 4.224238 1.081269 4.577111 2.642700 0.000000 11 C 3.674417 2.712211 5.301455 4.655637 2.938977 12 H 2.131054 4.934128 4.305400 5.011491 4.658888 13 H 1.088327 6.011724 2.459086 4.306027 5.310345 14 H 4.039669 3.737602 5.930220 5.608996 4.018822 15 S 4.956001 2.693206 5.587110 4.147699 2.604454 16 O 4.905777 3.713932 5.110068 3.828754 3.249476 17 O 4.845943 2.883764 6.002997 4.927578 3.103366 18 H 4.606347 2.100103 6.007406 4.931476 2.704451 19 H 4.876591 1.801917 4.760229 2.434101 1.080884 11 12 13 14 15 11 C 0.000000 12 H 2.634437 0.000000 13 H 4.571952 2.494784 0.000000 14 H 1.081653 2.429691 4.759423 0.000000 15 S 3.382938 4.991714 5.910923 4.138838 0.000000 16 O 4.386704 5.403752 5.757883 5.130605 1.413673 17 O 2.502664 4.280015 5.749792 3.005291 1.419451 18 H 1.082237 3.716531 5.564914 1.800698 3.170174 19 H 4.019601 5.610125 5.934723 5.098893 3.045694 16 17 18 19 16 O 0.000000 17 O 2.614139 0.000000 18 H 4.396573 2.330243 0.000000 19 H 3.395981 3.884586 3.730855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638482 0.7671365 0.6602523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6329758379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.982918472619E-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=7.28D-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 -0.000128931 -0.000179340 -0.000340954 2 6 0.000052007 0.000071258 -0.000018258 3 6 0.000522188 0.000318471 0.000416756 4 6 0.000782805 0.000317117 0.000482612 5 6 0.000738838 0.000091525 0.000370389 6 6 0.000210490 -0.000152844 -0.000113102 7 1 0.000076576 0.000059153 0.000056897 8 1 -0.000048766 -0.000026560 -0.000061099 9 1 -0.000014634 0.000008366 -0.000010745 10 6 0.000983522 0.000622158 0.001118336 11 6 0.001298897 0.000610601 0.000945814 12 1 0.000090217 0.000006869 0.000051382 13 1 0.000004369 -0.000028981 -0.000026046 14 1 0.000166894 0.000045110 0.000159686 15 16 -0.001936272 -0.000885346 -0.002113965 16 8 -0.000378078 -0.000615715 -0.000416177 17 8 -0.002599166 -0.000379856 -0.000666636 18 1 0.000087477 0.000049322 0.000033759 19 1 0.000091567 0.000068694 0.000131351 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599166 RMS 0.000664505 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006075899 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.92296 # 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 2.548994 -1.179176 -0.233025 2 6 0 1.477212 -1.393680 0.555848 3 6 0 0.564386 -0.307099 0.942873 4 6 0 0.860811 1.046972 0.414562 5 6 0 2.033709 1.189844 -0.460596 6 6 0 2.833387 0.147920 -0.761810 7 1 0 -1.153094 0.193314 2.134788 8 1 0 3.230651 -1.983782 -0.507444 9 1 0 1.246300 -2.385442 0.944772 10 6 0 -0.510641 -0.569306 1.717024 11 6 0 0.080216 2.113907 0.671640 12 1 0 2.224933 2.187981 -0.856235 13 1 0 3.703458 0.255472 -1.406729 14 1 0 0.254069 3.090865 0.241406 15 16 0 -2.095051 -0.295303 -0.360445 16 8 0 -1.803100 -1.422067 -1.161498 17 8 0 -1.929738 1.106158 -0.501876 18 1 0 -0.794342 2.088768 1.308514 19 1 0 -0.741691 -1.560144 2.081619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466156 1.470952 0.000000 4 C 2.867938 2.521249 1.483405 0.000000 5 C 2.435069 2.831509 2.523782 1.470375 0.000000 6 C 1.456597 2.439665 2.874257 2.466415 1.347524 7 H 4.603881 3.453999 2.149607 2.782754 4.229043 8 H 1.089657 2.133860 3.467515 3.956224 3.392163 9 H 2.130562 1.090034 2.187355 3.494452 3.921447 10 C 3.679131 2.445299 1.350461 2.487899 3.782903 11 C 4.213986 3.777323 2.483799 1.346762 2.439669 12 H 3.439644 3.921908 3.495659 2.185785 1.090584 13 H 2.183708 3.395229 3.961172 3.467595 2.134544 14 H 4.870833 4.658980 3.483463 2.139069 2.696999 15 S 4.729125 3.847998 2.961652 3.337583 4.388889 16 O 4.456656 3.702774 3.358053 3.959361 4.694086 17 O 5.035283 4.356063 3.210179 2.937776 3.964545 18 H 4.922773 4.225388 2.778491 2.150353 3.454806 19 H 4.041203 2.698003 2.138387 3.484845 4.661345 6 7 8 9 10 6 C 0.000000 7 H 4.927917 0.000000 8 H 2.183271 5.562226 0.000000 9 H 3.442265 3.717958 2.491568 0.000000 10 C 4.223927 1.081138 4.576710 2.642266 0.000000 11 C 3.674212 2.711186 5.301560 4.656017 2.939655 12 H 2.130958 4.933151 4.305430 5.011741 4.659148 13 H 1.088352 6.011014 2.458967 4.305997 5.310059 14 H 4.039833 3.736416 5.930671 5.609740 4.019836 15 S 4.964579 2.711498 5.588888 4.151734 2.627034 16 O 4.911377 3.727931 5.107050 3.829270 3.268569 17 O 4.865506 2.896284 6.014764 4.936728 3.121624 18 H 4.605817 2.098613 6.006990 4.931032 2.704204 19 H 4.876859 1.801858 4.760486 2.434265 1.080774 11 12 13 14 15 11 C 0.000000 12 H 2.634331 0.000000 13 H 4.571791 2.494728 0.000000 14 H 1.081561 2.429881 4.759630 0.000000 15 S 3.406065 5.007471 5.917834 4.164940 0.000000 16 O 4.405721 5.417626 5.761636 5.154283 1.412981 17 O 2.536259 4.307807 5.768476 3.043114 1.418248 18 H 1.082170 3.716450 5.564505 1.800579 3.187642 19 H 4.020226 5.610729 5.935013 5.099981 3.065140 16 17 18 19 16 O 0.000000 17 O 2.615924 0.000000 18 H 4.409593 2.352054 0.000000 19 H 3.415181 3.898085 3.730284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567771 0.7627784 0.6572115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2308505990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.101474127685E-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=1.98D-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 -0.000129904 -0.000166993 -0.000324435 2 6 0.000040333 0.000073737 -0.000023101 3 6 0.000493161 0.000306333 0.000381281 4 6 0.000745691 0.000296054 0.000448026 5 6 0.000721762 0.000086726 0.000368616 6 6 0.000213836 -0.000139409 -0.000085476 7 1 0.000071260 0.000057618 0.000053605 8 1 -0.000048726 -0.000024079 -0.000058028 9 1 -0.000015414 0.000008925 -0.000010901 10 6 0.000867933 0.000589543 0.000961389 11 6 0.001169873 0.000544657 0.000810300 12 1 0.000088833 0.000005854 0.000052617 13 1 0.000006706 -0.000026622 -0.000020895 14 1 0.000146127 0.000039571 0.000132782 15 16 -0.001793012 -0.000853137 -0.001842608 16 8 -0.000346213 -0.000534654 -0.000416532 17 8 -0.002391424 -0.000374159 -0.000571151 18 1 0.000081425 0.000046480 0.000033353 19 1 0.000077753 0.000063556 0.000111158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391424 RMS 0.000603692 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005745398 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.18870 # 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 2.547571 -1.180996 -0.236369 2 6 0 1.477664 -1.392979 0.555501 3 6 0 0.569251 -0.303934 0.946931 4 6 0 0.868414 1.050351 0.419221 5 6 0 2.041354 1.190864 -0.456693 6 6 0 2.835812 0.146464 -0.762644 7 1 0 -1.145170 0.200805 2.140123 8 1 0 3.225168 -1.987567 -0.514950 9 1 0 1.244318 -2.384602 0.943364 10 6 0 -0.501644 -0.563128 1.726725 11 6 0 0.092434 2.119262 0.679822 12 1 0 2.236149 2.189372 -0.849624 13 1 0 3.704855 0.252087 -1.409304 14 1 0 0.271881 3.097885 0.255927 15 16 0 -2.102025 -0.298718 -0.367369 16 8 0 -1.805775 -1.426095 -1.164860 17 8 0 -1.948268 1.103236 -0.506128 18 1 0 -0.785531 2.093564 1.311876 19 1 0 -0.732991 -1.552638 2.094423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466412 1.471207 0.000000 4 C 2.868497 2.521829 1.483936 0.000000 5 C 2.435265 2.831700 2.524216 1.470631 0.000000 6 C 1.456777 2.439663 2.874509 2.466672 1.347419 7 H 4.603631 3.454046 2.148885 2.781682 4.228192 8 H 1.089634 2.133817 3.467797 3.956756 3.392231 9 H 2.130470 1.090047 2.187443 3.494987 3.921655 10 C 3.678751 2.445011 1.349843 2.487959 3.782940 11 C 4.214120 3.777586 2.484066 1.346339 2.439647 12 H 3.439832 3.922106 3.496103 2.185871 1.090578 13 H 2.183760 3.395156 3.961441 3.467871 2.134480 14 H 4.871339 4.659562 3.484004 2.138904 2.697331 15 S 4.734376 3.855291 2.977101 3.355924 4.403910 16 O 4.458003 3.706981 3.370409 3.974090 4.706419 17 O 5.050055 4.369801 3.229460 2.965260 3.990891 18 H 4.922334 4.224942 2.777880 2.149572 3.454560 19 H 4.041386 2.698290 2.138185 3.485162 4.661758 6 7 8 9 10 6 C 0.000000 7 H 4.927192 0.000000 8 H 2.183356 5.562216 0.000000 9 H 3.442326 3.718361 2.491603 0.000000 10 C 4.223635 1.081025 4.576381 2.641932 0.000000 11 C 3.674066 2.710097 5.301656 4.656295 2.940094 12 H 2.130876 4.932170 4.305461 5.011963 4.659328 13 H 1.088376 6.010308 2.458865 4.305974 5.309792 14 H 4.040063 3.735144 5.931103 5.610335 4.020522 15 S 4.973597 2.729947 5.590437 4.155351 2.648841 16 O 4.917219 3.742475 5.103727 3.829675 3.287360 17 O 4.885554 2.908951 6.026408 4.945568 3.139287 18 H 4.605318 2.097111 6.006549 4.930523 2.703831 19 H 4.877103 1.801816 4.760780 2.434513 1.080673 11 12 13 14 15 11 C 0.000000 12 H 2.634318 0.000000 13 H 4.571693 2.494678 0.000000 14 H 1.081476 2.430224 4.759924 0.000000 15 S 3.429124 5.024233 5.925274 4.190565 0.000000 16 O 4.424433 5.432138 5.765682 5.177034 1.412351 17 O 2.569680 4.336707 5.787745 3.080327 1.417170 18 H 1.082116 3.716424 5.564119 1.800502 3.205625 19 H 4.020607 5.611225 5.935286 5.100706 3.083341 16 17 18 19 16 O 0.000000 17 O 2.617584 0.000000 18 H 4.423021 2.374414 0.000000 19 H 3.433629 3.910682 3.729602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500472 0.7583980 0.6541029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8322842205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.104360886344E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=5.98D-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 -0.000126588 -0.000153360 -0.000303011 2 6 0.000027062 0.000074105 -0.000030948 3 6 0.000459158 0.000291464 0.000342239 4 6 0.000703842 0.000275404 0.000410277 5 6 0.000698946 0.000080876 0.000360701 6 6 0.000217068 -0.000125877 -0.000057474 7 1 0.000065888 0.000055263 0.000049926 8 1 -0.000047704 -0.000021324 -0.000054016 9 1 -0.000016350 0.000009268 -0.000011584 10 6 0.000763092 0.000552965 0.000821852 11 6 0.001054884 0.000489046 0.000689512 12 1 0.000086482 0.000004490 0.000052676 13 1 0.000009071 -0.000024310 -0.000015777 14 1 0.000128654 0.000034979 0.000110084 15 16 -0.001654262 -0.000817840 -0.001590328 16 8 -0.000315267 -0.000459243 -0.000413090 17 8 -0.002195075 -0.000368148 -0.000485846 18 1 0.000075548 0.000043959 0.000031506 19 1 0.000065552 0.000058283 0.000093301 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195075 RMS 0.000547097 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005575923 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.45443 # 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 2.546073 -1.182833 -0.239793 2 6 0 1.477981 -1.392207 0.555023 3 6 0 0.574229 -0.300604 0.950915 4 6 0 0.876319 1.053801 0.423902 5 6 0 2.049466 1.191935 -0.452489 6 6 0 2.838544 0.144992 -0.763241 7 1 0 -1.137006 0.208573 2.145583 8 1 0 3.219395 -1.991465 -0.522653 9 1 0 1.241994 -2.383688 0.941683 10 6 0 -0.492941 -0.556751 1.735871 11 6 0 0.104595 2.124604 0.687493 12 1 0 2.248149 2.190841 -0.842432 13 1 0 3.706713 0.248670 -1.411425 14 1 0 0.289260 3.104606 0.269264 15 16 0 -2.109119 -0.302348 -0.373937 16 8 0 -1.808460 -1.429898 -1.168520 17 8 0 -1.967028 1.100116 -0.510106 18 1 0 -0.776377 2.098653 1.315265 19 1 0 -0.724898 -1.545011 2.106265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347735 0.000000 3 C 2.466634 1.471427 0.000000 4 C 2.868989 2.522330 1.484390 0.000000 5 C 2.435442 2.831866 2.524587 1.470855 0.000000 6 C 1.456933 2.439658 2.874718 2.466894 1.347331 7 H 4.603379 3.454061 2.148213 2.780661 4.227361 8 H 1.089614 2.133780 3.468042 3.957223 3.392298 9 H 2.130390 1.090060 2.187518 3.495446 3.921837 10 C 3.678428 2.444774 1.349303 2.487974 3.782942 11 C 4.214239 3.777790 2.484266 1.345978 2.439663 12 H 3.440001 3.922279 3.496484 2.185950 1.090571 13 H 2.183806 3.395091 3.961667 3.468110 2.134426 14 H 4.871804 4.660047 3.484438 2.138773 2.697696 15 S 4.739627 3.862389 2.992590 3.374689 4.419602 16 O 4.459320 3.711161 3.382975 3.989061 4.719142 17 O 5.064879 4.383408 3.248782 2.993182 4.017956 18 H 4.921893 4.224477 2.777287 2.148871 3.454342 19 H 4.041585 2.698588 2.138016 3.485407 4.662101 6 7 8 9 10 6 C 0.000000 7 H 4.926489 0.000000 8 H 2.183432 5.562183 0.000000 9 H 3.442377 3.718714 2.491633 0.000000 10 C 4.223362 1.080928 4.576108 2.641672 0.000000 11 C 3.673958 2.709017 5.301740 4.656499 2.940376 12 H 2.130806 4.931217 4.305491 5.012158 4.659451 13 H 1.088398 6.009620 2.458780 4.305957 5.309545 14 H 4.040325 3.733873 5.931505 5.610812 4.020983 15 S 4.983075 2.748459 5.591806 4.158460 2.669840 16 O 4.923330 3.757489 5.100179 3.829875 3.305823 17 O 4.906104 2.921724 6.037964 4.954029 3.156352 18 H 4.604848 2.095682 6.006097 4.929986 2.703408 19 H 4.877324 1.801787 4.761090 2.434809 1.080580 11 12 13 14 15 11 C 0.000000 12 H 2.634366 0.000000 13 H 4.571634 2.494632 0.000000 14 H 1.081397 2.430655 4.760259 0.000000 15 S 3.452138 5.041951 5.933288 4.215835 0.000000 16 O 4.442865 5.447216 5.770072 5.198979 1.411782 17 O 2.602967 4.366674 5.807639 3.117087 1.416205 18 H 1.082073 3.716438 5.563755 1.800456 3.224036 19 H 4.020826 5.611632 5.935538 5.101178 3.100271 16 17 18 19 16 O 0.000000 17 O 2.619089 0.000000 18 H 4.436784 2.397228 0.000000 19 H 3.451314 3.922369 3.728889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436750 0.7540048 0.6509283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4378075444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.chk" B after Tr= 0.000506 0.000252 0.000322 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) = -0.106976322137E-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 -0.000119628 -0.000139052 -0.000278379 2 6 0.000012826 0.000072870 -0.000040900 3 6 0.000422256 0.000274846 0.000301477 4 6 0.000659310 0.000255448 0.000370994 5 6 0.000671815 0.000074374 0.000347967 6 6 0.000220343 -0.000112855 -0.000029962 7 1 0.000060682 0.000052420 0.000046056 8 1 -0.000045859 -0.000018480 -0.000049415 9 1 -0.000017390 0.000009484 -0.000012687 10 6 0.000669429 0.000515146 0.000699347 11 6 0.000952994 0.000441658 0.000583839 12 1 0.000083359 0.000002911 0.000051767 13 1 0.000011410 -0.000022117 -0.000010830 14 1 0.000113982 0.000031076 0.000091266 15 16 -0.001521967 -0.000780160 -0.001361928 16 8 -0.000286185 -0.000391109 -0.000405669 17 8 -0.002012337 -0.000361305 -0.000409607 18 1 0.000069975 0.000041641 0.000028842 19 1 0.000054985 0.000053203 0.000077820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012337 RMS 0.000495251 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005557377 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.72017 # 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 2.544535 -1.184670 -0.243242 2 6 0 1.478130 -1.391376 0.554365 3 6 0 0.579262 -0.297130 0.954756 4 6 0 0.884479 1.057314 0.428549 5 6 0 2.058019 1.193045 -0.448023 6 6 0 2.841617 0.143514 -0.763552 7 1 0 -1.128644 0.216590 2.151125 8 1 0 3.213414 -1.995435 -0.530432 9 1 0 1.239264 -2.382719 0.939638 10 6 0 -0.484534 -0.550206 1.744461 11 6 0 0.116727 2.129959 0.694657 12 1 0 2.260882 2.192356 -0.834740 13 1 0 3.709096 0.245239 -1.413002 14 1 0 0.306328 3.111097 0.281517 15 16 0 -2.116319 -0.306188 -0.380128 16 8 0 -1.811150 -1.433466 -1.172466 17 8 0 -1.986009 1.096791 -0.513793 18 1 0 -0.766923 2.104044 1.318595 19 1 0 -0.717402 -1.537292 2.117157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466826 1.471615 0.000000 4 C 2.869422 2.522763 1.484780 0.000000 5 C 2.435603 2.832010 2.524902 1.471053 0.000000 6 C 1.457070 2.439649 2.874891 2.467087 1.347256 7 H 4.603126 3.454051 2.147592 2.779704 4.226566 8 H 1.089594 2.133748 3.468253 3.957633 3.392363 9 H 2.130319 1.090071 2.187582 3.495843 3.921996 10 C 3.678148 2.444575 1.348831 2.487960 3.782920 11 C 4.214342 3.777949 2.484421 1.345669 2.439701 12 H 3.440151 3.922429 3.496810 2.186024 1.090563 13 H 2.183845 3.395033 3.961856 3.468319 2.134379 14 H 4.872224 4.660454 3.484789 2.138668 2.698069 15 S 4.744895 3.869234 3.008014 3.393801 4.435922 16 O 4.460645 3.715250 3.395645 4.004205 4.732214 17 O 5.079773 4.396839 3.268067 3.021468 4.045708 18 H 4.921457 4.224011 2.776730 2.148245 3.454151 19 H 4.041789 2.698883 2.137876 3.485599 4.662386 6 7 8 9 10 6 C 0.000000 7 H 4.925815 0.000000 8 H 2.183502 5.562128 0.000000 9 H 3.442418 3.719019 2.491659 0.000000 10 C 4.223110 1.080846 4.575877 2.641463 0.000000 11 C 3.673876 2.707994 5.301810 4.656648 2.940559 12 H 2.130745 4.930307 4.305521 5.012329 4.659532 13 H 1.088418 6.008956 2.458709 4.305943 5.309316 14 H 4.040595 3.732660 5.931870 5.611195 4.021294 15 S 4.993032 2.766955 5.593049 4.160974 2.690008 16 O 4.929738 3.772898 5.096495 3.829765 3.323932 17 O 4.927178 2.934556 6.049474 4.962040 3.172812 18 H 4.604408 2.094381 6.005640 4.929446 2.702988 19 H 4.877520 1.801770 4.761400 2.435126 1.080494 11 12 13 14 15 11 C 0.000000 12 H 2.634455 0.000000 13 H 4.571599 2.494590 0.000000 14 H 1.081326 2.431131 4.760606 0.000000 15 S 3.475121 5.060562 5.941915 4.240853 0.000000 16 O 4.461038 5.462792 5.774861 5.220234 1.411270 17 O 2.636150 4.397653 5.828202 3.153531 1.415343 18 H 1.082038 3.716484 5.563410 1.800432 3.242799 19 H 4.020945 5.611964 5.935766 5.101481 3.115929 16 17 18 19 16 O 0.000000 17 O 2.620425 0.000000 18 H 4.450817 2.420408 0.000000 19 H 3.468240 3.933148 3.728200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376765 0.7496073 0.6476902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0479649084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.109345353161E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-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 -0.000109900 -0.000124608 -0.000252182 2 6 -0.000001593 0.000070498 -0.000051902 3 6 0.000384275 0.000257332 0.000260705 4 6 0.000613819 0.000236347 0.000331640 5 6 0.000641661 0.000067632 0.000331844 6 6 0.000223535 -0.000100791 -0.000003768 7 1 0.000055775 0.000049314 0.000042127 8 1 -0.000043375 -0.000015691 -0.000044542 9 1 -0.000018452 0.000009648 -0.000014071 10 6 0.000586608 0.000477865 0.000592708 11 6 0.000862744 0.000400630 0.000492539 12 1 0.000079666 0.000001245 0.000050140 13 1 0.000013657 -0.000020094 -0.000006162 14 1 0.000101610 0.000027680 0.000075831 15 16 -0.001397280 -0.000740591 -0.001159439 16 8 -0.000259505 -0.000330940 -0.000394443 17 8 -0.001843931 -0.000353402 -0.000341374 18 1 0.000064743 0.000039427 0.000025782 19 1 0.000045944 0.000048498 0.000064566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843931 RMS 0.000448265 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668912 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.98591 # 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 2.542996 -1.186494 -0.246665 2 6 0 1.478083 -1.390494 0.553482 3 6 0 0.584298 -0.293532 0.958393 4 6 0 0.892852 1.060883 0.433110 5 6 0 2.066988 1.194181 -0.443330 6 6 0 2.845061 0.142041 -0.763535 7 1 0 -1.120118 0.224829 2.156707 8 1 0 3.207310 -1.999441 -0.538180 9 1 0 1.236076 -2.381712 0.937145 10 6 0 -0.476425 -0.543514 1.752497 11 6 0 0.128850 2.135346 0.701323 12 1 0 2.274288 2.193891 -0.826626 13 1 0 3.712066 0.241807 -1.413954 14 1 0 0.323180 3.117414 0.292787 15 16 0 -2.123609 -0.310229 -0.385929 16 8 0 -1.813843 -1.436795 -1.176680 17 8 0 -2.005200 1.093259 -0.517165 18 1 0 -0.757209 2.109733 1.321798 19 1 0 -0.710485 -1.529500 2.127125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466992 1.471778 0.000000 4 C 2.869803 2.523139 1.485115 0.000000 5 C 2.435749 2.832134 2.525171 1.471228 0.000000 6 C 1.457190 2.439636 2.875032 2.467255 1.347192 7 H 4.602873 3.454019 2.147019 2.778817 4.225812 8 H 1.089576 2.133722 3.468436 3.957992 3.392426 9 H 2.130256 1.090082 2.187639 3.496186 3.922134 10 C 3.677904 2.444405 1.348416 2.487929 3.782881 11 C 4.214428 3.778072 2.484545 1.345403 2.439755 12 H 3.440285 3.922557 3.497090 2.186095 1.090555 13 H 2.183880 3.394980 3.962014 3.468501 2.134340 14 H 4.872598 4.660793 3.485077 2.138583 2.698437 15 S 4.750204 3.875777 3.023282 3.413181 4.452824 16 O 4.462020 3.719191 3.408323 4.019455 4.745597 17 O 5.094755 4.410053 3.287242 3.050046 4.074108 18 H 4.921031 4.223556 2.776218 2.147686 3.453984 19 H 4.041989 2.699168 2.137759 3.485751 4.662621 6 7 8 9 10 6 C 0.000000 7 H 4.925172 0.000000 8 H 2.183565 5.562053 0.000000 9 H 3.442452 3.719280 2.491681 0.000000 10 C 4.222875 1.080776 4.575678 2.641294 0.000000 11 C 3.673809 2.707053 5.301862 4.656756 2.940682 12 H 2.130692 4.929450 4.305550 5.012476 4.659580 13 H 1.088438 6.008321 2.458649 4.305931 5.309106 14 H 4.040859 3.731535 5.932193 5.611503 4.021506 15 S 5.003480 2.785369 5.594221 4.162817 2.709336 16 O 4.936476 3.788630 5.092762 3.829246 3.341664 17 O 4.948792 2.947395 6.060981 4.969538 3.188658 18 H 4.603996 2.093236 6.005184 4.928917 2.702602 19 H 4.877691 1.801761 4.761703 2.435451 1.080416 11 12 13 14 15 11 C 0.000000 12 H 2.634571 0.000000 13 H 4.571578 2.494551 0.000000 14 H 1.081260 2.431626 4.760948 0.000000 15 S 3.498074 5.079993 5.951191 4.265696 0.000000 16 O 4.478967 5.478799 5.780110 5.240899 1.410814 17 O 2.669238 4.429580 5.849473 3.189762 1.414574 18 H 1.082010 3.716556 5.563084 1.800424 3.261839 19 H 4.021006 5.612233 5.935969 5.101673 3.130332 16 17 18 19 16 O 0.000000 17 O 2.621593 0.000000 18 H 4.465056 2.443867 0.000000 19 H 3.484411 3.943021 3.727566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320662 0.7452136 0.6443920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6633031917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.111492188714E-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 -0.000098358 -0.000110481 -0.000225824 2 6 -0.000015416 0.000067416 -0.000062950 3 6 0.000346717 0.000239560 0.000221375 4 6 0.000568721 0.000218227 0.000293464 5 6 0.000609666 0.000060993 0.000313721 6 6 0.000226336 -0.000089969 0.000020378 7 1 0.000051228 0.000046089 0.000038228 8 1 -0.000040452 -0.000013056 -0.000039672 9 1 -0.000019424 0.000009838 -0.000015572 10 6 0.000513838 0.000442099 0.000500381 11 6 0.000782491 0.000364505 0.000414168 12 1 0.000075595 -0.000000402 0.000048038 13 1 0.000015722 -0.000018272 -0.000001866 14 1 0.000091071 0.000024660 0.000063224 15 16 -0.001280826 -0.000699670 -0.000982866 16 8 -0.000235471 -0.000278603 -0.000379820 17 8 -0.001689550 -0.000344421 -0.000280291 18 1 0.000059841 0.000037245 0.000022570 19 1 0.000038270 0.000044242 0.000053313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689550 RMS 0.000405970 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005889364 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 4.25164 # 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 2.541490 -1.188291 -0.250021 2 6 0 1.477819 -1.389569 0.552338 3 6 0 0.589293 -0.289829 0.961775 4 6 0 0.901397 1.064497 0.437541 5 6 0 2.076347 1.195332 -0.438443 6 6 0 2.848902 0.140582 -0.763156 7 1 0 -1.111462 0.233270 2.162287 8 1 0 3.201159 -2.003453 -0.545805 9 1 0 1.232388 -2.380678 0.934133 10 6 0 -0.468613 -0.536695 1.759980 11 6 0 0.140973 2.140771 0.707500 12 1 0 2.288312 2.195421 -0.818159 13 1 0 3.715673 0.238389 -1.414215 14 1 0 0.339886 3.123595 0.303167 15 16 0 -2.130973 -0.314455 -0.391339 16 8 0 -1.816538 -1.439889 -1.181135 17 8 0 -2.024588 1.089524 -0.520195 18 1 0 -0.747279 2.115703 1.324814 19 1 0 -0.704131 -1.521649 2.136199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347474 0.000000 3 C 2.467135 1.471919 0.000000 4 C 2.870139 2.523466 1.485405 0.000000 5 C 2.435881 2.832242 2.525400 1.471385 0.000000 6 C 1.457296 2.439621 2.875147 2.467401 1.347137 7 H 4.602621 3.453971 2.146492 2.778000 4.225101 8 H 1.089560 2.133698 3.468594 3.958306 3.392485 9 H 2.130201 1.090092 2.187690 3.496482 3.922254 10 C 3.677690 2.444257 1.348050 2.487888 3.782830 11 C 4.214496 3.778165 2.484645 1.345172 2.439818 12 H 3.440404 3.922666 3.497327 2.186162 1.090546 13 H 2.183911 3.394932 3.962145 3.468660 2.134306 14 H 4.872928 4.661075 3.485316 2.138512 2.698792 15 S 4.755573 3.881981 3.038317 3.432757 4.470260 16 O 4.463483 3.722935 3.420924 4.034752 4.759258 17 O 5.109843 4.423018 3.306240 3.078843 4.103114 18 H 4.920618 4.223116 2.775753 2.147189 3.453842 19 H 4.042181 2.699438 2.137662 3.485872 4.662813 6 7 8 9 10 6 C 0.000000 7 H 4.924559 0.000000 8 H 2.183623 5.561959 0.000000 9 H 3.442478 3.719505 2.491701 0.000000 10 C 4.222656 1.080718 4.575505 2.641156 0.000000 11 C 3.673753 2.706207 5.301896 4.656828 2.940771 12 H 2.130645 4.928646 4.305578 5.012602 4.659602 13 H 1.088456 6.007713 2.458600 4.305921 5.308909 14 H 4.041110 3.730511 5.932474 5.611746 4.021653 15 S 5.014425 2.803642 5.595373 4.163935 2.727820 16 O 4.943574 3.804610 5.089059 3.828236 3.358990 17 O 4.970958 2.960182 6.072527 4.976471 3.203879 18 H 4.603611 2.092258 6.004733 4.928403 2.702265 19 H 4.877839 1.801760 4.761992 2.435775 1.080344 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571566 2.494517 0.000000 14 H 1.081201 2.432127 4.761276 0.000000 15 S 3.520984 5.100170 5.961139 4.290417 0.000000 16 O 4.496656 5.495181 5.785870 5.261055 1.410407 17 O 2.702223 4.462387 5.871482 3.225850 1.413888 18 H 1.081987 3.716652 5.562781 1.800427 3.281076 19 H 4.021032 5.612446 5.936146 5.101790 3.143508 16 17 18 19 16 O 0.000000 17 O 2.622605 0.000000 18 H 4.479434 2.467513 0.000000 19 H 3.499834 3.951994 3.727000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268567 0.7408308 0.6410373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2843550074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.113439471125E-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 -0.000085928 -0.000097009 -0.000200390 2 6 -0.000027937 0.000063974 -0.000073215 3 6 0.000310735 0.000222017 0.000184603 4 6 0.000525017 0.000201126 0.000257417 5 6 0.000576856 0.000054695 0.000294825 6 6 0.000228348 -0.000080495 0.000041909 7 1 0.000047056 0.000042825 0.000034422 8 1 -0.000037279 -0.000010636 -0.000035009 9 1 -0.000020206 0.000010110 -0.000017056 10 6 0.000450112 0.000408282 0.000420714 11 6 0.000710625 0.000332195 0.000346964 12 1 0.000071320 -0.000001959 0.000045685 13 1 0.000017519 -0.000016664 0.000001997 14 1 0.000081975 0.000021931 0.000052911 15 16 -0.001172886 -0.000657895 -0.000830790 16 8 -0.000214091 -0.000233516 -0.000362432 17 8 -0.001548257 -0.000334482 -0.000225689 18 1 0.000055236 0.000035067 0.000019337 19 1 0.000031786 0.000040436 0.000043798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548257 RMS 0.000368035 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006210424 at pt 95 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.51738 # 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 2.540046 -1.190050 -0.253276 2 6 0 1.477327 -1.388607 0.550906 3 6 0 0.594212 -0.286038 0.964860 4 6 0 0.910078 1.068147 0.441805 5 6 0 2.086071 1.196490 -0.433385 6 6 0 2.853158 0.139142 -0.762389 7 1 0 -1.102706 0.241892 2.167821 8 1 0 3.195027 -2.007443 -0.553237 9 1 0 1.228176 -2.379624 0.930555 10 6 0 -0.461096 -0.529766 1.766913 11 6 0 0.153093 2.146235 0.713194 12 1 0 2.302900 2.196928 -0.809390 13 1 0 3.719954 0.234991 -1.413735 14 1 0 0.356492 3.129666 0.312734 15 16 0 -2.138400 -0.318851 -0.396366 16 8 0 -1.819238 -1.442753 -1.185801 17 8 0 -2.044154 1.085595 -0.522855 18 1 0 -0.737182 2.121928 1.327584 19 1 0 -0.698318 -1.513749 2.144412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347407 0.000000 3 C 2.467258 1.472042 0.000000 4 C 2.870434 2.523750 1.485656 0.000000 5 C 2.436002 2.832335 2.525593 1.471526 0.000000 6 C 1.457390 2.439604 2.875239 2.467528 1.347089 7 H 4.602370 3.453912 2.146009 2.777251 4.224432 8 H 1.089544 2.133678 3.468730 3.958580 3.392541 9 H 2.130151 1.090103 2.187736 3.496739 3.922359 10 C 3.677499 2.444129 1.347727 2.487842 3.782768 11 C 4.214547 3.778232 2.484728 1.344972 2.439890 12 H 3.440512 3.922759 3.497527 2.186227 1.090537 13 H 2.183939 3.394887 3.962252 3.468801 2.134277 14 H 4.873216 4.661308 3.485515 2.138452 2.699131 15 S 4.761021 3.887825 3.053061 3.452464 4.488182 16 O 4.465067 3.726449 3.433377 4.050047 4.773172 17 O 5.125049 4.435703 3.325004 3.107790 4.132682 18 H 4.920218 4.222693 2.775334 2.146747 3.453723 19 H 4.042362 2.699695 2.137581 3.485971 4.662966 6 7 8 9 10 6 C 0.000000 7 H 4.923976 0.000000 8 H 2.183677 5.561849 0.000000 9 H 3.442500 3.719702 2.491718 0.000000 10 C 4.222450 1.080669 4.575354 2.641043 0.000000 11 C 3.673706 2.705456 5.301910 4.656871 2.940839 12 H 2.130604 4.927889 4.305606 5.012710 4.659600 13 H 1.088473 6.007131 2.458560 4.305910 5.308724 14 H 4.041345 3.729590 5.932713 5.611935 4.021757 15 S 5.025870 2.821727 5.596552 4.164293 2.745470 16 O 4.951055 3.820762 5.085456 3.826672 3.375887 17 O 4.993677 2.972860 6.084145 4.982799 3.218462 18 H 4.603256 2.091445 6.004287 4.927903 2.701984 19 H 4.877962 1.801764 4.762266 2.436097 1.080278 11 12 13 14 15 11 C 0.000000 12 H 2.634862 0.000000 13 H 4.571561 2.494487 0.000000 14 H 1.081146 2.432626 4.761587 0.000000 15 S 3.543827 5.121023 5.971774 4.315040 0.000000 16 O 4.514101 5.511895 5.792187 5.280760 1.410046 17 O 2.735081 4.496002 5.894245 3.261830 1.413276 18 H 1.081969 3.716770 5.562501 1.800438 3.300426 19 H 4.021041 5.612609 5.936297 5.101860 3.155498 16 17 18 19 16 O 0.000000 17 O 2.623476 0.000000 18 H 4.493873 2.491241 0.000000 19 H 3.514515 3.960073 3.726508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220579 0.7364652 0.6376308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9116213998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.115207809409E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 -0.000073394 -0.000084411 -0.000176633 2 6 -0.000038620 0.000060433 -0.000082113 3 6 0.000277105 0.000205035 0.000151119 4 6 0.000483372 0.000185051 0.000224116 5 6 0.000544062 0.000048879 0.000276117 6 6 0.000229224 -0.000072350 0.000060508 7 1 0.000043241 0.000039572 0.000030751 8 1 -0.000034029 -0.000008452 -0.000030694 9 1 -0.000020718 0.000010494 -0.000018407 10 6 0.000394392 0.000376513 0.000352128 11 6 0.000645712 0.000302909 0.000289152 12 1 0.000066982 -0.000003393 0.000043268 13 1 0.000018970 -0.000015269 0.000005387 14 1 0.000073998 0.000019437 0.000044414 15 16 -0.001073480 -0.000615766 -0.000700952 16 8 -0.000195232 -0.000194851 -0.000343012 17 8 -0.001418783 -0.000323745 -0.000177034 18 1 0.000050876 0.000032873 0.000016118 19 1 0.000026323 0.000037041 0.000035767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418783 RMS 0.000334042 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006623756 at pt 95 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.78311 # 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 2.538691 -1.191766 -0.256409 2 6 0 1.476603 -1.387612 0.549172 3 6 0 0.599031 -0.282175 0.967622 4 6 0 0.918865 1.071823 0.445876 5 6 0 2.096140 1.197646 -0.428171 6 6 0 2.857839 0.137724 -0.761217 7 1 0 -1.093880 0.250671 2.173267 8 1 0 3.188968 -2.011393 -0.560430 9 1 0 1.223434 -2.378552 0.926382 10 6 0 -0.453871 -0.522747 1.773301 11 6 0 0.165197 2.151729 0.718402 12 1 0 2.318012 2.198399 -0.800350 13 1 0 3.724930 0.231621 -1.412483 14 1 0 0.373018 3.135642 0.321548 15 16 0 -2.145877 -0.323396 -0.401021 16 8 0 -1.821948 -1.445396 -1.190647 17 8 0 -2.063873 1.081481 -0.525119 18 1 0 -0.726977 2.128373 1.330040 19 1 0 -0.693025 -1.505812 2.151796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347348 0.000000 3 C 2.467364 1.472149 0.000000 4 C 2.870692 2.523997 1.485874 0.000000 5 C 2.436112 2.832417 2.525755 1.471654 0.000000 6 C 1.457474 2.439587 2.875310 2.467637 1.347048 7 H 4.602122 3.453844 2.145567 2.776565 4.223798 8 H 1.089530 2.133661 3.468847 3.958817 3.392594 9 H 2.130108 1.090112 2.187779 3.496961 3.922451 10 C 3.677328 2.444016 1.347441 2.487793 3.782695 11 C 4.214580 3.778274 2.484796 1.344798 2.439967 12 H 3.440609 3.922837 3.497694 2.186290 1.090528 13 H 2.183964 3.394846 3.962338 3.468924 2.134252 14 H 4.873462 4.661495 3.485680 2.138400 2.699455 15 S 4.766566 3.893300 3.067475 3.472249 4.506552 16 O 4.466800 3.729712 3.445627 4.065299 4.787322 17 O 5.140375 4.448089 3.343485 3.136821 4.162763 18 H 4.919831 4.222283 2.774958 2.146355 3.453628 19 H 4.042532 2.699937 2.137514 3.486051 4.663084 6 7 8 9 10 6 C 0.000000 7 H 4.923417 0.000000 8 H 2.183727 5.561728 0.000000 9 H 3.442516 3.719877 2.491734 0.000000 10 C 4.222254 1.080629 4.575220 2.640954 0.000000 11 C 3.673664 2.704798 5.301903 4.656884 2.940897 12 H 2.130569 4.927174 4.305632 5.012802 4.659575 13 H 1.088490 6.006571 2.458528 4.305900 5.308546 14 H 4.041562 3.728768 5.932910 5.612074 4.021833 15 S 5.037811 2.839579 5.597795 4.163883 2.762300 16 O 4.958940 3.837010 5.082008 3.824518 3.392331 17 O 5.016938 2.985367 6.095855 4.988494 3.232397 18 H 4.602928 2.090793 6.003846 4.927415 2.701759 19 H 4.878062 1.801771 4.762525 2.436417 1.080218 11 12 13 14 15 11 C 0.000000 12 H 2.635032 0.000000 13 H 4.571562 2.494462 0.000000 14 H 1.081095 2.433122 4.761882 0.000000 15 S 3.566569 5.142491 5.983098 4.339572 0.000000 16 O 4.531283 5.528910 5.799091 5.300049 1.409724 17 O 2.767766 4.530361 5.917762 3.297705 1.412730 18 H 1.081953 3.716910 5.562246 1.800454 3.319792 19 H 4.021041 5.612725 5.936420 5.101897 3.166348 16 17 18 19 16 O 0.000000 17 O 2.624227 0.000000 18 H 4.508287 2.514933 0.000000 19 H 3.528461 3.967264 3.726089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176773 0.7321218 0.6341771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5455564232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.116815588657E-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=4.91D-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 -0.000061338 -0.000072782 -0.000154986 2 6 -0.000047157 0.000056969 -0.000089318 3 6 0.000246296 0.000188800 0.000121294 4 6 0.000444168 0.000169957 0.000193879 5 6 0.000511905 0.000043599 0.000258261 6 6 0.000228723 -0.000065421 0.000076084 7 1 0.000039753 0.000036366 0.000027262 8 1 -0.000030833 -0.000006499 -0.000026800 9 1 -0.000020914 0.000011001 -0.000019559 10 6 0.000345686 0.000346728 0.000293182 11 6 0.000586520 0.000276072 0.000239058 12 1 0.000062683 -0.000004701 0.000040924 13 1 0.000020029 -0.000014071 0.000008302 14 1 0.000066896 0.000017139 0.000037348 15 16 -0.000982422 -0.000573760 -0.000590715 16 8 -0.000178675 -0.000161697 -0.000322290 17 8 -0.001299771 -0.000312369 -0.000133852 18 1 0.000046724 0.000030665 0.000012930 19 1 0.000021729 0.000034005 0.000028996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299771 RMS 0.000303547 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007143787 at pt 95 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.04885 # 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 2.537444 -1.193432 -0.259408 2 6 0 1.475655 -1.386585 0.547130 3 6 0 0.603734 -0.278254 0.970043 4 6 0 0.927732 1.075515 0.449735 5 6 0 2.106536 1.198797 -0.422807 6 6 0 2.862949 0.136332 -0.759633 7 1 0 -1.085014 0.259582 2.178588 8 1 0 3.183022 -2.015285 -0.567358 9 1 0 1.218172 -2.377462 0.921605 10 6 0 -0.446930 -0.515653 1.779152 11 6 0 0.177262 2.157241 0.723115 12 1 0 2.333615 2.199827 -0.791051 13 1 0 3.730610 0.228281 -1.410444 14 1 0 0.389467 3.141528 0.329648 15 16 0 -2.153398 -0.328072 -0.405322 16 8 0 -1.824674 -1.447826 -1.195643 17 8 0 -2.083717 1.077194 -0.526961 18 1 0 -0.716734 2.134999 1.332106 19 1 0 -0.688228 -1.497850 2.158382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467455 1.472243 0.000000 4 C 2.870918 2.524211 1.486064 0.000000 5 C 2.436214 2.832488 2.525891 1.471770 0.000000 6 C 1.457550 2.439568 2.875364 2.467732 1.347013 7 H 4.601877 3.453773 2.145162 2.775937 4.223195 8 H 1.089517 2.133647 3.468948 3.959021 3.392644 9 H 2.130069 1.090122 2.187819 3.497151 3.922532 10 C 3.677172 2.443918 1.347186 2.487742 3.782612 11 C 4.214595 3.778293 2.484852 1.344646 2.440051 12 H 3.440697 3.922904 3.497831 2.186351 1.090518 13 H 2.183987 3.394807 3.962405 3.469034 2.134232 14 H 4.873670 4.661642 3.485818 2.138354 2.699763 15 S 4.772225 3.898415 3.081539 3.492068 4.525337 16 O 4.468705 3.732717 3.457638 4.080473 4.801698 17 O 5.155817 4.460158 3.361644 3.165875 4.193311 18 H 4.919455 4.221885 2.774620 2.146009 3.453556 19 H 4.042689 2.700167 2.137458 3.486116 4.663169 6 7 8 9 10 6 C 0.000000 7 H 4.922880 0.000000 8 H 2.183774 5.561598 0.000000 9 H 3.442530 3.720037 2.491750 0.000000 10 C 4.222063 1.080597 4.575102 2.640887 0.000000 11 C 3.673626 2.704229 5.301875 4.656868 2.940951 12 H 2.130538 4.926492 4.305659 5.012881 4.659528 13 H 1.088506 6.006028 2.458503 4.305891 5.308371 14 H 4.041763 3.728040 5.933067 5.612166 4.021889 15 S 5.050242 2.857161 5.599135 4.162717 2.778335 16 O 4.967240 3.853281 5.078757 3.821763 3.408303 17 O 5.040721 2.997647 6.107667 4.993542 3.245672 18 H 4.602627 2.090299 6.003409 4.926933 2.701592 19 H 4.878137 1.801781 4.762769 2.436739 1.080162 11 12 13 14 15 11 C 0.000000 12 H 2.635216 0.000000 13 H 4.571569 2.494441 0.000000 14 H 1.081049 2.433614 4.762160 0.000000 15 S 3.589168 5.164527 5.995110 4.363997 0.000000 16 O 4.548174 5.546209 5.806604 5.318938 1.409438 17 O 2.800217 4.565399 5.942019 3.333450 1.412241 18 H 1.081940 3.717072 5.562016 1.800473 3.339068 19 H 4.021039 5.612798 5.936512 5.101913 3.176111 16 17 18 19 16 O 0.000000 17 O 2.624875 0.000000 18 H 4.522575 2.538449 0.000000 19 H 3.541680 3.973576 3.725739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137200 0.7278044 0.6306815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1865579906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.118278979394E-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 -0.000050130 -0.000062152 -0.000135612 2 6 -0.000053456 0.000053671 -0.000094747 3 6 0.000218486 0.000173404 0.000095194 4 6 0.000407561 0.000155785 0.000166746 5 6 0.000480792 0.000038851 0.000241661 6 6 0.000226757 -0.000059546 0.000088745 7 1 0.000036561 0.000033228 0.000023961 8 1 -0.000027783 -0.000004755 -0.000023348 9 1 -0.000020783 0.000011620 -0.000020481 10 6 0.000303124 0.000318801 0.000242644 11 6 0.000532052 0.000251277 0.000195262 12 1 0.000058489 -0.000005900 0.000038744 13 1 0.000020689 -0.000013051 0.000010772 14 1 0.000060474 0.000015011 0.000031394 15 16 -0.000899340 -0.000532323 -0.000497389 16 8 -0.000164189 -0.000133187 -0.000300925 17 8 -0.001189934 -0.000300460 -0.000095685 18 1 0.000042753 0.000028448 0.000009776 19 1 0.000017878 0.000031277 0.000023288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189934 RMS 0.000276121 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007787083 at pt 143 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.31458 # 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 2.536319 -1.195043 -0.262267 2 6 0 1.474494 -1.385527 0.544779 3 6 0 0.608311 -0.274288 0.972117 4 6 0 0.936659 1.079214 0.453372 5 6 0 2.117250 1.199939 -0.417289 6 6 0 2.868490 0.134966 -0.757632 7 1 0 -1.076134 0.268599 2.183747 8 1 0 3.177220 -2.019107 -0.574012 9 1 0 1.212414 -2.376348 0.916226 10 6 0 -0.440266 -0.508504 1.784474 11 6 0 0.189257 2.162755 0.727314 12 1 0 2.349688 2.201209 -0.781486 13 1 0 3.736995 0.224975 -1.407613 14 1 0 0.405824 3.147321 0.337054 15 16 0 -2.160960 -0.332859 -0.409286 16 8 0 -1.827424 -1.450048 -1.200763 17 8 0 -2.103653 1.072746 -0.528358 18 1 0 -0.706531 2.141760 1.333694 19 1 0 -0.683901 -1.489874 2.164202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472325 0.000000 4 C 2.871115 2.524395 1.486229 0.000000 5 C 2.436307 2.832551 2.526002 1.471876 0.000000 6 C 1.457618 2.439550 2.875400 2.467814 1.346983 7 H 4.601636 3.453701 2.144791 2.775362 4.222616 8 H 1.089504 2.133634 3.469035 3.959195 3.392692 9 H 2.130036 1.090131 2.187857 3.497311 3.922603 10 C 3.677030 2.443833 1.346959 2.487691 3.782516 11 C 4.214591 3.778287 2.484896 1.344512 2.440140 12 H 3.440777 3.922960 3.497942 2.186411 1.090508 13 H 2.184008 3.394770 3.962453 3.469131 2.134215 14 H 4.873841 4.661750 3.485931 2.138312 2.700057 15 S 4.778013 3.903187 3.095249 3.511890 4.544514 16 O 4.470800 3.735471 3.469384 4.095545 4.816296 17 O 5.171365 4.471897 3.379449 3.194892 4.224279 18 H 4.919088 4.221493 2.774317 2.145703 3.453506 19 H 4.042833 2.700386 2.137412 3.486169 4.663222 6 7 8 9 10 6 C 0.000000 7 H 4.922360 0.000000 8 H 2.183819 5.561461 0.000000 9 H 3.442541 3.720188 2.491765 0.000000 10 C 4.221875 1.080572 4.574996 2.640842 0.000000 11 C 3.673592 2.703746 5.301824 4.656822 2.941005 12 H 2.130512 4.925834 4.305685 5.012948 4.659457 13 H 1.088521 6.005496 2.458484 4.305882 5.308194 14 H 4.041948 3.727401 5.933183 5.612214 4.021934 15 S 5.063158 2.874442 5.600601 4.160827 2.793603 16 O 4.975966 3.869509 5.075736 3.818414 3.423792 17 O 5.064998 3.009645 6.119580 4.997937 3.258282 18 H 4.602351 2.089960 6.002972 4.926451 2.701481 19 H 4.878186 1.801792 4.762999 2.437065 1.080111 11 12 13 14 15 11 C 0.000000 12 H 2.635416 0.000000 13 H 4.571580 2.494426 0.000000 14 H 1.081006 2.434104 4.762423 0.000000 15 S 3.611573 5.187097 6.007803 4.388286 0.000000 16 O 4.564737 5.563787 5.814743 5.337422 1.409182 17 O 2.832360 4.601059 5.966990 3.369016 1.411803 18 H 1.081930 3.717255 5.561811 1.800494 3.358136 19 H 4.021039 5.612827 5.936572 5.101917 3.184844 16 17 18 19 16 O 0.000000 17 O 2.625438 0.000000 18 H 4.536624 2.561635 0.000000 19 H 3.554184 3.979020 3.725456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101898 0.7235158 0.6271489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8349672443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.119612091431E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 -0.000039948 -0.000052470 -0.000118484 2 6 -0.000057596 0.000050566 -0.000098505 3 6 0.000193641 0.000158858 0.000072671 4 6 0.000373532 0.000142460 0.000142570 5 6 0.000450957 0.000034601 0.000226495 6 6 0.000223395 -0.000054552 0.000098777 7 1 0.000033638 0.000030181 0.000020886 8 1 -0.000024930 -0.000003192 -0.000020328 9 1 -0.000020341 0.000012331 -0.000021164 10 6 0.000265948 0.000292589 0.000199413 11 6 0.000481536 0.000228216 0.000156586 12 1 0.000054436 -0.000007017 0.000036777 13 1 0.000020962 -0.000012184 0.000012843 14 1 0.000054596 0.000013038 0.000026310 15 16 -0.000823744 -0.000491845 -0.000418429 16 8 -0.000151547 -0.000108519 -0.000279471 17 8 -0.001088146 -0.000288112 -0.000062077 18 1 0.000038947 0.000026239 0.000006646 19 1 0.000014664 0.000028810 0.000018487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088146 RMS 0.000251370 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008570005 at pt 143 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.58032 # 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 2.535331 -1.196598 -0.264988 2 6 0 1.473137 -1.384438 0.542125 3 6 0 0.612761 -0.270288 0.973842 4 6 0 0.945627 1.082912 0.456777 5 6 0 2.128273 1.201071 -0.411607 6 6 0 2.874458 0.133629 -0.755213 7 1 0 -1.067259 0.277692 2.188718 8 1 0 3.171583 -2.022851 -0.580398 9 1 0 1.206189 -2.375206 0.910255 10 6 0 -0.433868 -0.501318 1.789280 11 6 0 0.201142 2.168250 0.730969 12 1 0 2.366219 2.202545 -0.771632 13 1 0 3.744080 0.221704 -1.403988 14 1 0 0.422059 3.153014 0.343766 15 16 0 -2.168563 -0.337738 -0.412930 16 8 0 -1.830207 -1.452066 -1.205985 17 8 0 -2.123644 1.068151 -0.529286 18 1 0 -0.696454 2.148608 1.334700 19 1 0 -0.680013 -1.481900 2.169291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467595 1.472398 0.000000 4 C 2.871284 2.524553 1.486373 0.000000 5 C 2.436393 2.832607 2.526092 1.471973 0.000000 6 C 1.457680 2.439531 2.875422 2.467883 1.346956 7 H 4.601397 3.453629 2.144452 2.774835 4.222054 8 H 1.089493 2.133624 3.469108 3.959341 3.392737 9 H 2.130007 1.090139 2.187894 3.497444 3.922667 10 C 3.676897 2.443760 1.346754 2.487641 3.782406 11 C 4.214567 3.778257 2.484931 1.344395 2.440235 12 H 3.440852 3.923009 3.498027 2.186470 1.090498 13 H 2.184028 3.394735 3.962485 3.469217 2.134201 14 H 4.873974 4.661821 3.486023 2.138274 2.700339 15 S 4.783947 3.907645 3.108609 3.531687 4.564070 16 O 4.473104 3.737986 3.480853 4.110492 4.831122 17 O 5.187002 4.483296 3.396870 3.223812 4.255622 18 H 4.918723 4.221103 2.774044 2.145434 3.453476 19 H 4.042962 2.700597 2.137374 3.486211 4.663243 6 7 8 9 10 6 C 0.000000 7 H 4.921851 0.000000 8 H 2.183861 5.561321 0.000000 9 H 3.442551 3.720336 2.491782 0.000000 10 C 4.221685 1.080552 4.574901 2.640820 0.000000 11 C 3.673559 2.703347 5.301748 4.656743 2.941064 12 H 2.130491 4.925191 4.305712 5.013005 4.659360 13 H 1.088535 6.004969 2.458471 4.305874 5.308010 14 H 4.042116 3.726847 5.933257 5.612217 4.021973 15 S 5.076555 2.891400 5.602216 4.158251 2.808141 16 O 4.985128 3.885635 5.072974 3.814494 3.438793 17 O 5.089735 3.021311 6.131586 5.001677 3.270218 18 H 4.602096 2.089778 6.002532 4.925962 2.701427 19 H 4.878208 1.801804 4.763215 2.437402 1.080063 11 12 13 14 15 11 C 0.000000 12 H 2.635630 0.000000 13 H 4.571596 2.494415 0.000000 14 H 1.080967 2.434596 4.762671 0.000000 15 S 3.633728 5.210178 6.021173 4.412398 0.000000 16 O 4.580923 5.581651 5.823520 5.355482 1.408953 17 O 2.864104 4.637290 5.992642 3.404333 1.411410 18 H 1.081922 3.717460 5.561629 1.800515 3.376867 19 H 4.021044 5.612815 5.936597 5.101914 3.192609 16 17 18 19 16 O 0.000000 17 O 2.625932 0.000000 18 H 4.550311 2.584319 0.000000 19 H 3.565995 3.983609 3.725238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070901 0.7192574 0.6235842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4910779303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.120827221248E-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 -0.000030817 -0.000043662 -0.000103440 2 6 -0.000059789 0.000047638 -0.000100797 3 6 0.000171609 0.000145147 0.000053430 4 6 0.000341969 0.000129914 0.000121058 5 6 0.000422493 0.000030806 0.000212803 6 6 0.000218807 -0.000050278 0.000106546 7 1 0.000030959 0.000027247 0.000018052 8 1 -0.000022295 -0.000001781 -0.000017706 9 1 -0.000019626 0.000013106 -0.000021640 10 6 0.000233515 0.000267962 0.000162547 11 6 0.000434382 0.000206660 0.000122081 12 1 0.000050531 -0.000008086 0.000035040 13 1 0.000020890 -0.000011451 0.000014578 14 1 0.000049156 0.000011208 0.000021913 15 16 -0.000755040 -0.000452661 -0.000351569 16 8 -0.000140554 -0.000087009 -0.000258338 17 8 -0.000993507 -0.000275377 -0.000032566 18 1 0.000035318 0.000024051 0.000003548 19 1 0.000011997 0.000026568 0.000014460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993507 RMS 0.000228955 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009518944 at pt 143 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.84605 # 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 2.534489 -1.198094 -0.267573 2 6 0 1.471603 -1.383318 0.539171 3 6 0 0.617085 -0.266266 0.975221 4 6 0 0.954617 1.086598 0.459944 5 6 0 2.139602 1.202193 -0.405743 6 6 0 2.880854 0.132320 -0.752370 7 1 0 -1.058407 0.286834 2.193476 8 1 0 3.166132 -2.026507 -0.586526 9 1 0 1.199533 -2.374033 0.903702 10 6 0 -0.427720 -0.494115 1.793585 11 6 0 0.212872 2.173705 0.734041 12 1 0 2.383203 2.203837 -0.761457 13 1 0 3.751862 0.218472 -1.399564 14 1 0 0.438132 3.158593 0.349769 15 16 0 -2.176213 -0.342690 -0.416270 16 8 0 -1.833036 -1.453879 -1.211288 17 8 0 -2.143651 1.063421 -0.529722 18 1 0 -0.686598 2.155494 1.335011 19 1 0 -0.676532 -1.473939 2.173682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467647 1.472463 0.000000 4 C 2.871427 2.524685 1.486499 0.000000 5 C 2.436473 2.832658 2.526161 1.472062 0.000000 6 C 1.457738 2.439514 2.875429 2.467942 1.346934 7 H 4.601160 3.453561 2.144140 2.774351 4.221502 8 H 1.089482 2.133616 3.469171 3.959459 3.392779 9 H 2.129982 1.090147 2.187931 3.497552 3.922724 10 C 3.676771 2.443699 1.346571 2.487591 3.782281 11 C 4.214518 3.778199 2.484958 1.344291 2.440334 12 H 3.440922 3.923051 3.498090 2.186527 1.090488 13 H 2.184046 3.394703 3.962499 3.469292 2.134190 14 H 4.874068 4.661855 3.486097 2.138237 2.700611 15 S 4.790046 3.911820 3.121634 3.551438 4.583997 16 O 4.475634 3.740285 3.492040 4.125294 4.846182 17 O 5.202708 4.494344 3.413881 3.252575 4.287294 18 H 4.918357 4.220709 2.773799 2.145197 3.453464 19 H 4.043078 2.700801 2.137342 3.486244 4.663232 6 7 8 9 10 6 C 0.000000 7 H 4.921347 0.000000 8 H 2.183901 5.561177 0.000000 9 H 3.442560 3.720487 2.491800 0.000000 10 C 4.221489 1.080536 4.574815 2.640821 0.000000 11 C 3.673526 2.703032 5.301643 4.656630 2.941131 12 H 2.130474 4.924552 4.305739 5.013055 4.659235 13 H 1.088548 6.004440 2.458463 4.305868 5.307814 14 H 4.042267 3.726377 5.933286 5.612176 4.022011 15 S 5.090434 2.908017 5.604005 4.155038 2.821989 16 O 4.994737 3.901609 5.070494 3.810032 3.453307 17 O 5.114897 3.032598 6.143670 5.004765 3.281478 18 H 4.601859 2.089759 6.002080 4.925457 2.701432 19 H 4.878201 1.801816 4.763418 2.437753 1.080018 11 12 13 14 15 11 C 0.000000 12 H 2.635860 0.000000 13 H 4.571614 2.494410 0.000000 14 H 1.080930 2.435094 4.762906 0.000000 15 S 3.655569 5.233758 6.035217 4.436281 0.000000 16 O 4.596674 5.599813 5.832949 5.373081 1.408746 17 O 2.895346 4.674041 6.018940 3.439310 1.411056 18 H 1.081917 3.717687 5.561464 1.800535 3.395123 19 H 4.021059 5.612759 5.936583 5.101911 3.199472 16 17 18 19 16 O 0.000000 17 O 2.626369 0.000000 18 H 4.563500 2.606310 0.000000 19 H 3.577140 3.987359 3.725085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044252 0.7150298 0.6199924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1551564069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.chk" B after Tr= 0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 -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) = -0.121935148472E-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 -0.000022661 -0.000035625 -0.000090254 2 6 -0.000060307 0.000044843 -0.000101904 3 6 0.000152128 0.000132204 0.000037101 4 6 0.000312704 0.000118118 0.000101891 5 6 0.000395401 0.000027428 0.000200524 6 6 0.000213243 -0.000046614 0.000112458 7 1 0.000028507 0.000024437 0.000015470 8 1 -0.000019877 -0.000000500 -0.000015434 9 1 -0.000018678 0.000013932 -0.000021940 10 6 0.000205288 0.000244821 0.000131229 11 6 0.000390172 0.000186423 0.000091000 12 1 0.000046774 -0.000009132 0.000033544 13 1 0.000020520 -0.000010831 0.000016047 14 1 0.000044082 0.000009509 0.000018061 15 16 -0.000692628 -0.000415010 -0.000294814 16 8 -0.000131033 -0.000068112 -0.000237853 17 8 -0.000905322 -0.000262306 -0.000006702 18 1 0.000031887 0.000021901 0.000000485 19 1 0.000009800 0.000024513 0.000011094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905322 RMS 0.000208593 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010658863 at pt 143 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.11179 # 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 2.533807 -1.199528 -0.270028 2 6 0 1.469914 -1.382169 0.535923 3 6 0 0.621286 -0.262235 0.976257 4 6 0 0.963614 1.090261 0.462865 5 6 0 2.151237 1.203303 -0.399678 6 6 0 2.887678 0.131044 -0.749097 7 1 0 -1.049587 0.295994 2.198007 8 1 0 3.160884 -2.030066 -0.592411 9 1 0 1.192480 -2.372824 0.896571 10 6 0 -0.421805 -0.486913 1.797406 11 6 0 0.224395 2.179094 0.736479 12 1 0 2.400639 2.205087 -0.750918 13 1 0 3.760343 0.215285 -1.394329 14 1 0 0.453989 3.164040 0.355029 15 16 0 -2.183914 -0.347697 -0.419320 16 8 0 -1.835925 -1.455485 -1.216659 17 8 0 -2.163630 1.058573 -0.529639 18 1 0 -0.677066 2.162363 1.334498 19 1 0 -0.673421 -1.466010 2.177413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467688 1.472520 0.000000 4 C 2.871545 2.524794 1.486608 0.000000 5 C 2.436548 2.832705 2.526212 1.472144 0.000000 6 C 1.457791 2.439497 2.875421 2.467989 1.346914 7 H 4.600923 3.453497 2.143854 2.773906 4.220953 8 H 1.089472 2.133609 3.469222 3.959551 3.392818 9 H 2.129962 1.090154 2.187967 3.497633 3.922775 10 C 3.676649 2.443650 1.346405 2.487541 3.782136 11 C 4.214443 3.778113 2.484976 1.344198 2.440439 12 H 3.440987 3.923087 3.498129 2.186584 1.090478 13 H 2.184065 3.394672 3.962497 3.469358 2.134182 14 H 4.874122 4.661850 3.486155 2.138202 2.700874 15 S 4.796331 3.915747 3.134339 3.571120 4.604294 16 O 4.478413 3.742391 3.502943 4.139932 4.861489 17 O 5.218461 4.505029 3.430454 3.281116 4.319250 18 H 4.917979 4.220303 2.773577 2.144989 3.453470 19 H 4.043179 2.701001 2.137315 3.486270 4.663188 6 7 8 9 10 6 C 0.000000 7 H 4.920842 0.000000 8 H 2.183939 5.561030 0.000000 9 H 3.442569 3.720644 2.491820 0.000000 10 C 4.221283 1.080525 4.574736 2.640849 0.000000 11 C 3.673489 2.702805 5.301505 4.656477 2.941213 12 H 2.130461 4.923906 4.305766 5.013097 4.659078 13 H 1.088561 6.003900 2.458460 4.305863 5.307600 14 H 4.042400 3.725989 5.933268 5.612086 4.022055 15 S 5.104801 2.924284 5.605996 4.151234 2.835187 16 O 5.004809 3.917390 5.068326 3.805062 3.467342 17 O 5.140446 3.043464 6.155817 5.007199 3.292055 18 H 4.601633 2.089917 6.001608 4.924927 2.701501 19 H 4.878163 1.801828 4.763610 2.438125 1.079976 11 12 13 14 15 11 C 0.000000 12 H 2.636108 0.000000 13 H 4.571632 2.494411 0.000000 14 H 1.080896 2.435601 4.763128 0.000000 15 S 3.677023 5.257831 6.049941 4.459871 0.000000 16 O 4.611923 5.618289 5.843052 5.390169 1.408559 17 O 2.925968 4.711264 6.045849 3.473840 1.410737 18 H 1.081914 3.717936 5.561313 1.800556 3.412752 19 H 4.021088 5.612657 5.936527 5.101912 3.205501 16 17 18 19 16 O 0.000000 17 O 2.626761 0.000000 18 H 4.576045 2.627401 0.000000 19 H 3.587653 3.990286 3.724998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022013 0.7108332 0.6163780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8274688020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.122945440425E-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 -0.000015368 -0.000028261 -0.000078680 2 6 -0.000059431 0.000042145 -0.000102098 3 6 0.000134927 0.000119975 0.000023278 4 6 0.000285559 0.000107052 0.000084726 5 6 0.000369635 0.000024439 0.000189576 6 6 0.000206984 -0.000043471 0.000116926 7 1 0.000026273 0.000021766 0.000013144 8 1 -0.000017652 0.000000673 -0.000013467 9 1 -0.000017545 0.000014794 -0.000022112 10 6 0.000180790 0.000223069 0.000104734 11 6 0.000348608 0.000167359 0.000062765 12 1 0.000043149 -0.000010181 0.000032271 13 1 0.000019892 -0.000010315 0.000017315 14 1 0.000039326 0.000007941 0.000014654 15 16 -0.000635916 -0.000379066 -0.000246469 16 8 -0.000122833 -0.000051378 -0.000218239 17 8 -0.000823094 -0.000248958 0.000015930 18 1 0.000028688 0.000019797 -0.000002549 19 1 0.000008009 0.000022621 0.000008296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823094 RMS 0.000190059 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012022666 at pt 191 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.37752 # 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 2.533300 -1.200897 -0.272356 2 6 0 1.468089 -1.380994 0.532379 3 6 0 0.625368 -0.258210 0.976952 4 6 0 0.972595 1.093888 0.465527 5 6 0 2.163177 1.204403 -0.393386 6 6 0 2.894937 0.129804 -0.745380 7 1 0 -1.040804 0.305141 2.202301 8 1 0 3.155860 -2.033520 -0.598066 9 1 0 1.185064 -2.371581 0.888864 10 6 0 -0.416104 -0.479735 1.800761 11 6 0 0.235648 2.184389 0.738221 12 1 0 2.418526 2.206299 -0.739968 13 1 0 3.769532 0.212151 -1.388259 14 1 0 0.469566 3.169335 0.359498 15 16 0 -2.191673 -0.352742 -0.422090 16 8 0 -1.838891 -1.456875 -1.222085 17 8 0 -2.183536 1.053624 -0.529010 18 1 0 -0.667965 2.169161 1.333021 19 1 0 -0.670638 -1.458130 2.180521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472572 0.000000 4 C 2.871638 2.524880 1.486704 0.000000 5 C 2.436618 2.832748 2.526246 1.472220 0.000000 6 C 1.457841 2.439482 2.875400 2.468026 1.346898 7 H 4.600684 3.453438 2.143589 2.773496 4.220398 8 H 1.089463 2.133604 3.469264 3.959615 3.392853 9 H 2.129946 1.090160 2.188003 3.497689 3.922822 10 C 3.676529 2.443613 1.346253 2.487493 3.781969 11 C 4.214336 3.777993 2.484987 1.344115 2.440549 12 H 3.441050 3.923120 3.498147 2.186640 1.090467 13 H 2.184082 3.394643 3.962478 3.469415 2.134177 14 H 4.874132 4.661805 3.486200 2.138168 2.701132 15 S 4.802828 3.919461 3.146740 3.590710 4.624959 16 O 4.481469 3.744332 3.513564 4.154381 4.877058 17 O 5.234241 4.515338 3.446559 3.309364 4.351442 18 H 4.917583 4.219876 2.773378 2.144807 3.453493 19 H 4.043264 2.701199 2.137292 3.486289 4.663109 6 7 8 9 10 6 C 0.000000 7 H 4.920328 0.000000 8 H 2.183976 5.560879 0.000000 9 H 3.442578 3.720813 2.491843 0.000000 10 C 4.221062 1.080517 4.574663 2.640904 0.000000 11 C 3.673446 2.702671 5.301326 4.656280 2.941314 12 H 2.130453 4.923242 4.305794 5.013134 4.658885 13 H 1.088573 6.003341 2.458462 4.305860 5.307363 14 H 4.042515 3.725688 5.933195 5.611945 4.022109 15 S 5.119665 2.940193 5.608216 4.146887 2.847778 16 O 5.015369 3.932946 5.066503 3.799618 3.480908 17 O 5.166348 3.053870 6.168012 5.008979 3.301945 18 H 4.601413 2.090269 6.001105 4.924361 2.701641 19 H 4.878089 1.801839 4.763791 2.438525 1.079936 11 12 13 14 15 11 C 0.000000 12 H 2.636376 0.000000 13 H 4.571649 2.494419 0.000000 14 H 1.080864 2.436126 4.763336 0.000000 15 S 3.698005 5.282393 6.065357 4.483090 0.000000 16 O 4.626588 5.637099 5.853859 5.406681 1.408388 17 O 2.955834 4.748909 6.073335 3.507796 1.410448 18 H 1.081913 3.718211 5.561172 1.800576 3.429591 19 H 4.021135 5.612507 5.936425 5.101923 3.210765 16 17 18 19 16 O 0.000000 17 O 2.627116 0.000000 18 H 4.587785 2.647364 0.000000 19 H 3.597574 3.992409 3.724983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004278 0.7066676 0.6127459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5083140166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.123866736697E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=6.87D-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 -0.000008807 -0.000021481 -0.000068465 2 6 -0.000057424 0.000039505 -0.000101657 3 6 0.000119748 0.000108417 0.000011613 4 6 0.000260349 0.000096734 0.000069253 5 6 0.000345132 0.000021828 0.000179869 6 6 0.000200301 -0.000040801 0.000120300 7 1 0.000024244 0.000019235 0.000011066 8 1 -0.000015606 0.000001744 -0.000011767 9 1 -0.000016263 0.000015690 -0.000022200 10 6 0.000159603 0.000202642 0.000082404 11 6 0.000309496 0.000149323 0.000036915 12 1 0.000039642 -0.000011247 0.000031214 13 1 0.000019047 -0.000009894 0.000018455 14 1 0.000034852 0.000006497 0.000011608 15 16 -0.000584358 -0.000344991 -0.000205131 16 8 -0.000115830 -0.000036434 -0.000199632 17 8 -0.000746474 -0.000235382 0.000035719 18 1 0.000025774 0.000017748 -0.000005553 19 1 0.000006572 0.000020867 0.000005990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746474 RMS 0.000173179 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013644106 at pt 191 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.64325 # 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 2.532985 -1.202198 -0.274556 2 6 0 1.466151 -1.379796 0.528538 3 6 0 0.629335 -0.254206 0.977305 4 6 0 0.981539 1.097465 0.467916 5 6 0 2.175423 1.205491 -0.386843 6 6 0 2.902640 0.128606 -0.741200 7 1 0 -1.032059 0.314241 2.206356 8 1 0 3.151087 -2.036856 -0.603502 9 1 0 1.177320 -2.370305 0.880572 10 6 0 -0.410594 -0.472606 1.803668 11 6 0 0.246563 2.189557 0.739193 12 1 0 2.436864 2.207477 -0.728554 13 1 0 3.779442 0.209083 -1.381320 14 1 0 0.484783 3.174451 0.363109 15 16 0 -2.199497 -0.357804 -0.424585 16 8 0 -1.841952 -1.458039 -1.227555 17 8 0 -2.203317 1.048594 -0.527802 18 1 0 -0.659415 2.175826 1.330427 19 1 0 -0.668138 -1.450320 2.183043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472619 0.000000 4 C 2.871706 2.524944 1.486788 0.000000 5 C 2.436683 2.832789 2.526262 1.472291 0.000000 6 C 1.457888 2.439469 2.875364 2.468051 1.346883 7 H 4.600439 3.453387 2.143344 2.773119 4.219827 8 H 1.089453 2.133600 3.469297 3.959651 3.392885 9 H 2.129935 1.090165 2.188041 3.497720 3.922864 10 C 3.676408 2.443588 1.346115 2.487446 3.781776 11 C 4.214191 3.777836 2.484992 1.344041 2.440664 12 H 3.441110 3.923148 3.498142 2.186696 1.090456 13 H 2.184101 3.394615 3.962439 3.469461 2.134173 14 H 4.874095 4.661718 3.486232 2.138135 2.701387 15 S 4.809563 3.922995 3.158848 3.610174 4.645992 16 O 4.484833 3.746135 3.523901 4.168611 4.892901 17 O 5.250024 4.525254 3.462160 3.337237 4.383816 18 H 4.917157 4.219420 2.773198 2.144649 3.453530 19 H 4.043334 2.701399 2.137272 3.486302 4.662991 6 7 8 9 10 6 C 0.000000 7 H 4.919796 0.000000 8 H 2.184012 5.560724 0.000000 9 H 3.442590 3.721000 2.491870 0.000000 10 C 4.220820 1.080511 4.574594 2.640992 0.000000 11 C 3.673394 2.702638 5.301099 4.656032 2.941441 12 H 2.130449 4.922546 4.305823 5.013165 4.658649 13 H 1.088584 6.002751 2.458469 4.305861 5.307095 14 H 4.042610 3.725476 5.933062 5.611746 4.022180 15 S 5.135041 2.955741 5.610702 4.142040 2.859801 16 O 5.026443 3.948245 5.065067 3.793736 3.494019 17 O 5.192563 3.063778 6.180240 5.010100 3.311141 18 H 4.601193 2.090841 6.000557 4.923746 2.701863 19 H 4.877977 1.801848 4.763962 2.438959 1.079898 11 12 13 14 15 11 C 0.000000 12 H 2.636668 0.000000 13 H 4.571661 2.494434 0.000000 14 H 1.080834 2.436675 4.763531 0.000000 15 S 3.718419 5.307439 6.081482 4.505846 0.000000 16 O 4.640576 5.656260 5.865408 5.422533 1.408232 17 O 2.984792 4.786919 6.101368 3.541027 1.410186 18 H 1.081916 3.718514 5.561035 1.800595 3.445461 19 H 4.021205 5.612301 5.936268 5.101950 3.215335 16 17 18 19 16 O 0.000000 17 O 2.627441 0.000000 18 H 4.598547 2.665952 0.000000 19 H 3.606949 3.993749 3.725046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991173 0.7025331 0.6091013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1980604255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.124706996686E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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 -0.000002865 -0.000015207 -0.000059389 2 6 -0.000054497 0.000036887 -0.000100819 3 6 0.000106327 0.000097478 0.000001752 4 6 0.000236935 0.000087237 0.000055208 5 6 0.000321826 0.000019597 0.000171343 6 6 0.000193433 -0.000038579 0.000122883 7 1 0.000022414 0.000016853 0.000009222 8 1 -0.000013704 0.000002726 -0.000010288 9 1 -0.000014863 0.000016624 -0.000022245 10 6 0.000141361 0.000183482 0.000063670 11 6 0.000272725 0.000132178 0.000013091 12 1 0.000036233 -0.000012342 0.000030361 13 1 0.000018008 -0.000009567 0.000019528 14 1 0.000030640 0.000005176 0.000008866 15 16 -0.000537466 -0.000312893 -0.000169631 16 8 -0.000109915 -0.000022992 -0.000182124 17 8 -0.000675229 -0.000221639 0.000053015 18 1 0.000023205 0.000015750 -0.000008546 19 1 0.000005434 0.000019231 0.000004105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675229 RMS 0.000157824 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 = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015573963 at pt 191 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.90897 # 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 2.532885 -1.203425 -0.276629 2 6 0 1.464121 -1.378582 0.524394 3 6 0 0.633190 -0.250243 0.977313 4 6 0 0.990415 1.100974 0.470009 5 6 0 2.187970 1.206567 -0.380020 6 6 0 2.910799 0.127456 -0.736529 7 1 0 -1.023348 0.323253 2.210170 8 1 0 3.146598 -2.040060 -0.608725 9 1 0 1.169281 -2.369002 0.871680 10 6 0 -0.405254 -0.465555 1.806144 11 6 0 0.257061 2.194561 0.739307 12 1 0 2.455647 2.208624 -0.716623 13 1 0 3.790098 0.206094 -1.373463 14 1 0 0.499550 3.179355 0.365781 15 16 0 -2.207391 -0.362862 -0.426807 16 8 0 -1.845128 -1.458960 -1.233060 17 8 0 -2.222916 1.043508 -0.525980 18 1 0 -0.651540 2.182294 1.326547 19 1 0 -0.665875 -1.442607 2.185019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467746 1.472662 0.000000 4 C 2.871748 2.524985 1.486860 0.000000 5 C 2.436744 2.832829 2.526260 1.472357 0.000000 6 C 1.457934 2.439458 2.875311 2.468065 1.346871 7 H 4.600185 3.453344 2.143117 2.772770 4.219228 8 H 1.089445 2.133598 3.469320 3.959657 3.392914 9 H 2.129928 1.090169 2.188079 3.497722 3.922904 10 C 3.676282 2.443576 1.345988 2.487400 3.781549 11 C 4.214002 3.777636 2.484992 1.343973 2.440785 12 H 3.441169 3.923174 3.498113 2.186753 1.090445 13 H 2.184119 3.394588 3.962381 3.469499 2.134172 14 H 4.874003 4.661582 3.486255 2.138103 2.701642 15 S 4.816566 3.926381 3.170668 3.629471 4.667386 16 O 4.488547 3.747831 3.533951 4.182584 4.909032 17 O 5.265788 4.534760 3.477214 3.364638 4.416311 18 H 4.916689 4.218923 2.773036 2.144511 3.453582 19 H 4.043387 2.701603 2.137254 3.486310 4.662829 6 7 8 9 10 6 C 0.000000 7 H 4.919236 0.000000 8 H 2.184047 5.560563 0.000000 9 H 3.442604 3.721211 2.491903 0.000000 10 C 4.220551 1.080507 4.574528 2.641116 0.000000 11 C 3.673328 2.702717 5.300814 4.655725 2.941602 12 H 2.130451 4.921803 4.305853 5.013192 4.658362 13 H 1.088594 6.002117 2.458481 4.305864 5.306787 14 H 4.042684 3.725360 5.932859 5.611483 4.022274 15 S 5.150943 2.970918 5.613491 4.136735 2.871291 16 O 5.038065 3.963261 5.064069 3.787449 3.506687 17 O 5.219052 3.073148 6.192488 5.010556 3.319633 18 H 4.600967 2.091665 5.999950 4.923067 2.702179 19 H 4.877821 1.801855 4.764126 2.439439 1.079861 11 12 13 14 15 11 C 0.000000 12 H 2.636988 0.000000 13 H 4.571668 2.494459 0.000000 14 H 1.080806 2.437259 4.763712 0.000000 15 S 3.738150 5.332960 6.098339 4.528028 0.000000 16 O 4.653778 5.675786 5.877745 5.437627 1.408087 17 O 3.012666 4.825224 6.129912 3.573360 1.409948 18 H 1.081923 3.718850 5.560896 1.800614 3.460165 19 H 4.021304 5.612033 5.936051 5.101998 3.219279 16 17 18 19 16 O 0.000000 17 O 2.627743 0.000000 18 H 4.608142 2.682892 0.000000 19 H 3.615822 3.994328 3.725196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982869 0.6984311 0.6054505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8971825940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.125473701802E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 0.000002558 -0.000009377 -0.000051247 2 6 -0.000050831 0.000034285 -0.000099790 3 6 0.000094477 0.000087142 -0.000006593 4 6 0.000215182 0.000078647 0.000042382 5 6 0.000299626 0.000017744 0.000163929 6 6 0.000186607 -0.000036784 0.000124950 7 1 0.000020768 0.000014622 0.000007594 8 1 -0.000011931 0.000003615 -0.000009008 9 1 -0.000013373 0.000017597 -0.000022284 10 6 0.000125719 0.000165549 0.000048011 11 6 0.000238241 0.000115770 -0.000008999 12 1 0.000032910 -0.000013471 0.000029706 13 1 0.000016788 -0.000009327 0.000020588 14 1 0.000026675 0.000003974 0.000006374 15 16 -0.000494849 -0.000282851 -0.000138994 16 8 -0.000104980 -0.000010837 -0.000165781 17 8 -0.000609186 -0.000207789 0.000068131 18 1 0.000021048 0.000013800 -0.000011549 19 1 0.000004551 0.000017691 0.000002580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609186 RMS 0.000143898 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017873161 at pt 287 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.17469 # 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 2.533026 -1.204575 -0.278568 2 6 0 1.462023 -1.377361 0.519940 3 6 0 0.636933 -0.246344 0.976970 4 6 0 0.999190 1.104394 0.471781 5 6 0 2.200810 1.207632 -0.372892 6 6 0 2.919429 0.126364 -0.731336 7 1 0 -1.014670 0.332133 2.213745 8 1 0 3.142434 -2.043117 -0.613735 9 1 0 1.160983 -2.367679 0.862168 10 6 0 -0.400061 -0.458616 1.808205 11 6 0 0.267051 2.199359 0.738466 12 1 0 2.474859 2.209743 -0.704121 13 1 0 3.801523 0.203207 -1.364629 14 1 0 0.513760 3.184012 0.367416 15 16 0 -2.215356 -0.367893 -0.428753 16 8 0 -1.848441 -1.459620 -1.238591 17 8 0 -2.242266 1.038394 -0.523506 18 1 0 -0.644475 2.188491 1.321205 19 1 0 -0.663796 -1.435025 2.186484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467742 1.472701 0.000000 4 C 2.871761 2.525003 1.486923 0.000000 5 C 2.436802 2.832868 2.526239 1.472420 0.000000 6 C 1.457980 2.439449 2.875241 2.468066 1.346861 7 H 4.599918 3.453310 2.142905 2.772446 4.218590 8 H 1.089436 2.133597 3.469333 3.959630 3.392938 9 H 2.129928 1.090172 2.188120 3.497695 3.922940 10 C 3.676150 2.443579 1.345871 2.487355 3.781282 11 C 4.213759 3.777385 2.484987 1.343911 2.440914 12 H 3.441227 3.923197 3.498058 2.186811 1.090433 13 H 2.184139 3.394563 3.962299 3.469526 2.134173 14 H 4.873851 4.661393 3.486269 2.138070 2.701902 15 S 4.823870 3.929651 3.182198 3.648548 4.689128 16 O 4.492655 3.749449 3.543704 4.196254 4.925455 17 O 5.281507 4.543831 3.491671 3.391458 4.448848 18 H 4.916165 4.218371 2.772892 2.144393 3.453650 19 H 4.043422 2.701814 2.137237 3.486313 4.662618 6 7 8 9 10 6 C 0.000000 7 H 4.918636 0.000000 8 H 2.184082 5.560394 0.000000 9 H 3.442621 3.721453 2.491943 0.000000 10 C 4.220247 1.080505 4.574463 2.641281 0.000000 11 C 3.673245 2.702923 5.300461 4.655347 2.941804 12 H 2.130458 4.920993 4.305885 5.013215 4.658014 13 H 1.088603 6.001425 2.458498 4.305872 5.306430 14 H 4.042735 3.725351 5.932577 5.611145 4.022397 15 S 5.167385 2.985713 5.616628 4.131016 2.882275 16 O 5.050271 3.977962 5.063571 3.780793 3.518918 17 O 5.245768 3.081937 6.204744 5.010342 3.327406 18 H 4.600728 2.092782 5.999266 4.922304 2.702607 19 H 4.877613 1.801861 4.764283 2.439974 1.079827 11 12 13 14 15 11 C 0.000000 12 H 2.637343 0.000000 13 H 4.571665 2.494493 0.000000 14 H 1.080779 2.437889 4.763882 0.000000 15 S 3.757065 5.358933 6.115951 4.549505 0.000000 16 O 4.666068 5.695684 5.890923 5.451841 1.407953 17 O 3.039258 4.863739 6.158930 3.604594 1.409733 18 H 1.081935 3.719226 5.560752 1.800634 3.473489 19 H 4.021440 5.611692 5.935763 5.102073 3.222665 16 17 18 19 16 O 0.000000 17 O 2.628025 0.000000 18 H 4.616364 2.697892 0.000000 19 H 3.624241 3.994172 3.725446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979573 0.6943640 0.6018007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6062997901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.126174012119E-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 0.000007519 -0.000003936 -0.000043872 2 6 -0.000046539 0.000031666 -0.000098754 3 6 0.000083988 0.000077407 -0.000013666 4 6 0.000194970 0.000071103 0.000030593 5 6 0.000278480 0.000016306 0.000157619 6 6 0.000179989 -0.000035413 0.000126686 7 1 0.000019297 0.000012544 0.000006164 8 1 -0.000010259 0.000004410 -0.000007888 9 1 -0.000011802 0.000018612 -0.000022338 10 6 0.000112378 0.000148809 0.000034965 11 6 0.000206042 0.000099926 -0.000029595 12 1 0.000029653 -0.000014634 0.000029236 13 1 0.000015385 -0.000009181 0.000021689 14 1 0.000022954 0.000002888 0.000004094 15 16 -0.000456154 -0.000254933 -0.000112458 16 8 -0.000100952 0.000000239 -0.000150608 17 8 -0.000548212 -0.000193927 0.000081365 18 1 0.000019383 0.000011882 -0.000014594 19 1 0.000003881 0.000016232 0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548212 RMS 0.000131337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020622229 at pt 287 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.44040 # 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 2.533439 -1.205638 -0.280364 2 6 0 1.459882 -1.376142 0.515168 3 6 0 0.640563 -0.242538 0.976268 4 6 0 1.007821 1.107702 0.473199 5 6 0 2.213928 1.208683 -0.365433 6 6 0 2.928541 0.125342 -0.725586 7 1 0 -1.006023 0.340829 2.217084 8 1 0 3.138647 -2.046007 -0.618527 9 1 0 1.152468 -2.366349 0.852017 10 6 0 -0.394996 -0.451829 1.809867 11 6 0 0.276434 2.203902 0.736563 12 1 0 2.494472 2.210838 -0.690999 13 1 0 3.813744 0.200444 -1.354752 14 1 0 0.527289 3.188377 0.367903 15 16 0 -2.223390 -0.372869 -0.430418 16 8 0 -1.851914 -1.459997 -1.244136 17 8 0 -2.261290 1.033286 -0.520343 18 1 0 -0.638359 2.194338 1.314216 19 1 0 -0.661852 -1.427613 2.187475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467725 1.472737 0.000000 4 C 2.871744 2.524996 1.486978 0.000000 5 C 2.436857 2.832907 2.526198 1.472479 0.000000 6 C 1.458025 2.439444 2.875150 2.468053 1.346852 7 H 4.599630 3.453288 2.142706 2.772146 4.217896 8 H 1.089427 2.133597 3.469336 3.959567 3.392958 9 H 2.129934 1.090174 2.188163 3.497636 3.922975 10 C 3.676006 2.443598 1.345761 2.487310 3.780967 11 C 4.213452 3.777074 2.484978 1.343853 2.441053 12 H 3.441286 3.923219 3.497973 2.186870 1.090420 13 H 2.184160 3.394538 3.962191 3.469543 2.134176 14 H 4.873629 4.661143 3.486275 2.138038 2.702170 15 S 4.831505 3.932834 3.193427 3.667334 4.711191 16 O 4.497207 3.751023 3.553145 4.209560 4.942169 17 O 5.297150 4.552444 3.505470 3.417565 4.481332 18 H 4.915570 4.217751 2.772763 2.144293 3.453733 19 H 4.043437 2.702038 2.137220 3.486311 4.662349 6 7 8 9 10 6 C 0.000000 7 H 4.917981 0.000000 8 H 2.184116 5.560213 0.000000 9 H 3.442643 3.721734 2.491993 0.000000 10 C 4.219899 1.080504 4.574399 2.641496 0.000000 11 C 3.673141 2.703272 5.300025 4.654886 2.942059 12 H 2.130471 4.920097 4.305920 5.013234 4.657591 13 H 1.088611 6.000656 2.458520 4.305884 5.306011 14 H 4.042761 3.725459 5.932201 5.610721 4.022558 15 S 5.184374 3.000102 5.620162 4.124927 2.892773 16 O 5.063096 3.992311 5.063644 3.773810 3.530714 17 O 5.272650 3.090097 6.216993 5.009454 3.334442 18 H 4.600469 2.094241 5.998483 4.921438 2.703165 19 H 4.877347 1.801865 4.764436 2.440579 1.079793 11 12 13 14 15 11 C 0.000000 12 H 2.637741 0.000000 13 H 4.571652 2.494540 0.000000 14 H 1.080753 2.438579 4.764039 0.000000 15 S 3.775012 5.385320 6.134335 4.570123 0.000000 16 O 4.677305 5.715948 5.904995 5.465039 1.407828 17 O 3.064343 4.902350 6.188368 3.634497 1.409537 18 H 1.081952 3.719649 5.560595 1.800654 3.485201 19 H 4.021620 5.611267 5.935393 5.102181 3.225562 16 17 18 19 16 O 0.000000 17 O 2.628293 0.000000 18 H 4.622991 2.710638 0.000000 19 H 3.632251 3.993307 3.725810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981523 0.6903367 0.5981617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3262040339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.126814878780E-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 0.000012061 0.000001135 -0.000037107 2 6 -0.000041693 0.000029037 -0.000097846 3 6 0.000074697 0.000068287 -0.000019686 4 6 0.000176191 0.000064772 0.000019707 5 6 0.000258304 0.000015291 0.000152391 6 6 0.000173725 -0.000034434 0.000128262 7 1 0.000017985 0.000010625 0.000004907 8 1 -0.000008677 0.000005102 -0.000006916 9 1 -0.000010171 0.000019659 -0.000022427 10 6 0.000101056 0.000133232 0.000024116 11 6 0.000176171 0.000084454 -0.000048893 12 1 0.000026446 -0.000015819 0.000028941 13 1 0.000013791 -0.000009123 0.000022871 14 1 0.000019478 0.000001915 0.000001998 15 16 -0.000421121 -0.000229153 -0.000089391 16 8 -0.000097749 0.000010373 -0.000136621 17 8 -0.000492168 -0.000180162 0.000093004 18 1 0.000018287 0.000009972 -0.000017715 19 1 0.000003384 0.000014838 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492168 RMS 0.000120095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023913634 at pt 287 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.70610 # 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 2.534157 -1.206609 -0.282006 2 6 0 1.457727 -1.374940 0.510074 3 6 0 0.644076 -0.238855 0.975196 4 6 0 1.016257 1.110870 0.474230 5 6 0 2.227294 1.209719 -0.357624 6 6 0 2.938143 0.124401 -0.719244 7 1 0 -0.997411 0.349280 2.220185 8 1 0 3.135295 -2.048706 -0.623087 9 1 0 1.143786 -2.365025 0.841210 10 6 0 -0.390039 -0.445244 1.811141 11 6 0 0.285101 2.208136 0.733487 12 1 0 2.514438 2.211912 -0.677217 13 1 0 3.826777 0.197833 -1.343764 14 1 0 0.540001 3.192402 0.367124 15 16 0 -2.231484 -0.377757 -0.431791 16 8 0 -1.855566 -1.460064 -1.249681 17 8 0 -2.279897 1.028225 -0.516454 18 1 0 -0.633333 2.199747 1.305395 19 1 0 -0.659987 -1.420419 2.188027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467693 1.472772 0.000000 4 C 2.871694 2.524962 1.487025 0.000000 5 C 2.436909 2.832948 2.526134 1.472536 0.000000 6 C 1.458071 2.439442 2.875034 2.468025 1.346844 7 H 4.599318 3.453277 2.142518 2.771866 4.217129 8 H 1.089417 2.133599 3.469328 3.959463 3.392974 9 H 2.129947 1.090174 2.188209 3.497540 3.923007 10 C 3.675849 2.443635 1.345658 2.487266 3.780592 11 C 4.213071 3.776692 2.484965 1.343799 2.441203 12 H 3.441347 3.923240 3.497854 2.186932 1.090405 13 H 2.184183 3.394514 3.962052 3.469548 2.134182 14 H 4.873328 4.660823 3.486274 2.138005 2.702452 15 S 4.839500 3.935958 3.204333 3.685743 4.733527 16 O 4.502255 3.752585 3.562252 4.222432 4.959158 17 O 5.312680 4.560570 3.518541 3.442806 4.513639 18 H 4.914885 4.217044 2.772649 2.144210 3.453835 19 H 4.043431 2.702279 2.137203 3.486305 4.662012 6 7 8 9 10 6 C 0.000000 7 H 4.917255 0.000000 8 H 2.184150 5.560017 0.000000 9 H 3.442670 3.722062 2.492054 0.000000 10 C 4.219495 1.080503 4.574334 2.641769 0.000000 11 C 3.673011 2.703785 5.299491 4.654326 2.942376 12 H 2.130492 4.919088 4.305957 5.013249 4.657080 13 H 1.088618 5.999789 2.458549 4.305902 5.305517 14 H 4.042760 3.725696 5.931718 5.610196 4.022763 15 S 5.201907 3.014050 5.624143 4.118520 2.902795 16 O 5.076567 4.006261 5.064366 3.766548 3.542070 17 O 5.299619 3.097569 6.229220 5.007894 3.340714 18 H 4.600181 2.096097 5.997579 4.920443 2.703876 19 H 4.877011 1.801867 4.764585 2.441268 1.079760 11 12 13 14 15 11 C 0.000000 12 H 2.638190 0.000000 13 H 4.571626 2.494601 0.000000 14 H 1.080729 2.439346 4.764187 0.000000 15 S 3.791822 5.412060 6.153497 4.589709 0.000000 16 O 4.687334 5.736555 5.920008 5.477065 1.407710 17 O 3.087678 4.940912 6.218156 3.662813 1.409360 18 H 1.081975 3.720130 5.560422 1.800675 3.495057 19 H 4.021852 5.610743 5.934926 5.102331 3.228032 16 17 18 19 16 O 0.000000 17 O 2.628547 0.000000 18 H 4.627794 2.720803 0.000000 19 H 3.639892 3.991764 3.726305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988973 0.6863563 0.5945454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0578825063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.127403114337E-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 0.000016229 0.000005852 -0.000030810 2 6 -0.000036382 0.000026417 -0.000097164 3 6 0.000066505 0.000059783 -0.000024839 4 6 0.000158703 0.000059835 0.000009638 5 6 0.000239034 0.000014707 0.000148238 6 6 0.000167896 -0.000033804 0.000129768 7 1 0.000016811 0.000008871 0.000003801 8 1 -0.000007171 0.000005681 -0.000006066 9 1 -0.000008488 0.000020723 -0.000022560 10 6 0.000091472 0.000118795 0.000015091 11 6 0.000148710 0.000069133 -0.000067071 12 1 0.000023298 -0.000016998 0.000028814 13 1 0.000011998 -0.000009144 0.000024161 14 1 0.000016252 0.000001041 0.000000049 15 16 -0.000389551 -0.000205545 -0.000069235 16 8 -0.000095286 0.000019650 -0.000123846 17 8 -0.000440899 -0.000166542 0.000103306 18 1 0.000017837 0.000008051 -0.000020942 19 1 0.000003033 0.000013495 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440899 RMS 0.000110138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027842854 at pt 287 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.97178 # 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 2.535214 -1.207478 -0.283475 2 6 0 1.455593 -1.373769 0.504658 3 6 0 0.647466 -0.235332 0.973747 4 6 0 1.024440 1.113868 0.474836 5 6 0 2.240865 1.210740 -0.349452 6 6 0 2.948230 0.123558 -0.712278 7 1 0 -0.988846 0.357418 2.223046 8 1 0 3.132443 -2.051189 -0.627394 9 1 0 1.134998 -2.363724 0.829741 10 6 0 -0.385179 -0.438913 1.812038 11 6 0 0.292939 2.212002 0.729131 12 1 0 2.534683 2.212970 -0.662748 13 1 0 3.840626 0.195406 -1.331608 14 1 0 0.551752 3.196034 0.364961 15 16 0 -2.239622 -0.382521 -0.432861 16 8 0 -1.859416 -1.459798 -1.255208 17 8 0 -2.297982 1.023256 -0.511805 18 1 0 -0.629535 2.204622 1.294572 19 1 0 -0.658153 -1.413501 2.188174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467645 1.472804 0.000000 4 C 2.871606 2.524899 1.487065 0.000000 5 C 2.436959 2.832991 2.526045 1.472591 0.000000 6 C 1.458119 2.439444 2.874892 2.467979 1.346838 7 H 4.598973 3.453281 2.142339 2.771602 4.216270 8 H 1.089408 2.133603 3.469308 3.959314 3.392984 9 H 2.129968 1.090171 2.188259 3.497403 3.923039 10 C 3.675672 2.443694 1.345560 2.487220 3.780145 11 C 4.212602 3.776228 2.484949 1.343748 2.441369 12 H 3.441411 3.923259 3.497698 2.186997 1.090389 13 H 2.184208 3.394490 3.961877 3.469541 2.134190 14 H 4.872937 4.660423 3.486267 2.137972 2.702755 15 S 4.847879 3.939051 3.214885 3.703673 4.756069 16 O 4.507849 3.754173 3.570996 4.234788 4.976391 17 O 5.328048 4.568177 3.530803 3.467010 4.545617 18 H 4.914092 4.216231 2.772550 2.144142 3.453956 19 H 4.043401 2.702541 2.137184 3.486293 4.661597 6 7 8 9 10 6 C 0.000000 7 H 4.916441 0.000000 8 H 2.184184 5.559804 0.000000 9 H 3.442704 3.722449 2.492129 0.000000 10 C 4.219024 1.080502 4.574267 2.642109 0.000000 11 C 3.672850 2.704485 5.298842 4.653649 2.942768 12 H 2.130521 4.917940 4.305997 5.013260 4.656462 13 H 1.088624 5.998801 2.458583 4.305927 5.304931 14 H 4.042730 3.726079 5.931111 5.609555 4.023022 15 S 5.219962 3.027506 5.628621 4.111860 2.912338 16 O 5.090702 4.019753 5.065821 3.759070 3.552968 17 O 5.326574 3.104286 6.241400 5.005670 3.346192 18 H 4.599856 2.098412 5.996528 4.919292 2.704766 19 H 4.876595 1.801868 4.764734 2.442059 1.079729 11 12 13 14 15 11 C 0.000000 12 H 2.638701 0.000000 13 H 4.571584 2.494679 0.000000 14 H 1.080705 2.440208 4.764327 0.000000 15 S 3.807314 5.439063 6.173424 4.608074 0.000000 16 O 4.695992 5.757459 5.935993 5.487754 1.407600 17 O 3.109005 4.979242 6.248193 3.689264 1.409200 18 H 1.082006 3.720678 5.560225 1.800698 3.502814 19 H 4.022145 5.610102 5.934346 5.102527 3.230137 16 17 18 19 16 O 0.000000 17 O 2.628791 0.000000 18 H 4.630546 2.728065 0.000000 19 H 3.647198 3.989575 3.726950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002168 0.6824334 0.5909666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8025119821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.127945421208E-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 0.000020026 0.000010208 -0.000024876 2 6 -0.000030637 0.000023810 -0.000096778 3 6 0.000059273 0.000051939 -0.000029281 4 6 0.000142381 0.000056470 0.000000325 5 6 0.000220609 0.000014550 0.000145117 6 6 0.000162585 -0.000033445 0.000131307 7 1 0.000015754 0.000007292 0.000002827 8 1 -0.000005731 0.000006131 -0.000005318 9 1 -0.000006774 0.000021765 -0.000022731 10 6 0.000083380 0.000105472 0.000007546 11 6 0.000123758 0.000053747 -0.000084272 12 1 0.000020201 -0.000018134 0.000028826 13 1 0.000010003 -0.000009228 0.000025581 14 1 0.000013280 0.000000255 -0.000001774 15 16 -0.000361273 -0.000184088 -0.000051569 16 8 -0.000093498 0.000028166 -0.000112268 17 8 -0.000394216 -0.000153185 0.000112531 18 1 0.000018087 0.000006083 -0.000024297 19 1 0.000002791 0.000012192 -0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394216 RMS 0.000101444 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032501715 at pt 287 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.23745 # 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 2.536645 -1.208235 -0.284754 2 6 0 1.453515 -1.372644 0.498928 3 6 0 0.650722 -0.232008 0.971915 4 6 0 1.032308 1.116663 0.474983 5 6 0 2.254579 1.211743 -0.340918 6 6 0 2.958786 0.122827 -0.704668 7 1 0 -0.980350 0.365170 2.225655 8 1 0 3.130160 -2.053427 -0.631421 9 1 0 1.126179 -2.362466 0.817622 10 6 0 -0.380408 -0.432897 1.812565 11 6 0 0.299841 2.215437 0.723400 12 1 0 2.555106 2.214014 -0.647587 13 1 0 3.855273 0.193197 -1.318240 14 1 0 0.562396 3.199219 0.361306 15 16 0 -2.247781 -0.387122 -0.433617 16 8 0 -1.863479 -1.459174 -1.260696 17 8 0 -2.315424 1.018430 -0.506374 18 1 0 -0.627083 2.208866 1.281602 19 1 0 -0.656304 -1.406919 2.187947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467578 1.472835 0.000000 4 C 2.871477 2.524805 1.487099 0.000000 5 C 2.437008 2.833037 2.525926 1.472643 0.000000 6 C 1.458169 2.439450 2.874717 2.467915 1.346834 7 H 4.598588 3.453301 2.142168 2.771352 4.215299 8 H 1.089397 2.133610 3.469274 3.959114 3.392988 9 H 2.129999 1.090166 2.188313 3.497221 3.923069 10 C 3.675472 2.443776 1.345466 2.487173 3.779614 11 C 4.212031 3.775670 2.484928 1.343698 2.441552 12 H 3.441479 3.923278 3.497497 2.187065 1.090371 13 H 2.184236 3.394466 3.961661 3.469520 2.134202 14 H 4.872443 4.659932 3.486253 2.137938 2.703084 15 S 4.856657 3.942143 3.225043 3.721009 4.778724 16 O 4.514036 3.755824 3.579343 4.246540 4.993815 17 O 5.343194 4.575234 3.542168 3.489989 4.577081 18 H 4.913169 4.215291 2.772464 2.144090 3.454099 19 H 4.043346 2.702831 2.137163 3.486276 4.661092 6 7 8 9 10 6 C 0.000000 7 H 4.915518 0.000000 8 H 2.184219 5.559567 0.000000 9 H 3.442745 3.722904 2.492222 0.000000 10 C 4.218472 1.080502 4.574197 2.642528 0.000000 11 C 3.672654 2.705393 5.298061 4.652839 2.943245 12 H 2.130559 4.916624 4.306042 5.013266 4.655720 13 H 1.088629 5.997668 2.458624 4.305958 5.304237 14 H 4.042669 3.726620 5.930363 5.608780 4.023344 15 S 5.238497 3.040404 5.633644 4.105020 2.921389 16 O 5.105500 4.032715 5.068091 3.751453 3.563380 17 O 5.353383 3.110169 6.253505 5.002804 3.350837 18 H 4.599487 2.101250 5.995304 4.917954 2.705860 19 H 4.876086 1.801867 4.764884 2.442970 1.079698 11 12 13 14 15 11 C 0.000000 12 H 2.639285 0.000000 13 H 4.571526 2.494777 0.000000 14 H 1.080682 2.441185 4.764460 0.000000 15 S 3.821306 5.466206 6.194077 4.625023 0.000000 16 O 4.703122 5.778590 5.952962 5.496943 1.407495 17 O 3.128063 5.017113 6.278346 3.713564 1.409058 18 H 1.082045 3.721307 5.560001 1.800723 3.508246 19 H 4.022508 5.609328 5.933637 5.102778 3.231932 16 17 18 19 16 O 0.000000 17 O 2.629026 0.000000 18 H 4.631033 2.732121 0.000000 19 H 3.654195 3.986773 3.727762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021315 0.6785815 0.5874432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5614195867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.128448375732E-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 0.000023479 0.000014155 -0.000019176 2 6 -0.000024505 0.000021241 -0.000096724 3 6 0.000052907 0.000044793 -0.000033158 4 6 0.000127069 0.000054797 -0.000008300 5 6 0.000202984 0.000014790 0.000142975 6 6 0.000157830 -0.000033226 0.000132918 7 1 0.000014790 0.000005899 0.000001965 8 1 -0.000004359 0.000006442 -0.000004655 9 1 -0.000005048 0.000022729 -0.000022924 10 6 0.000076525 0.000093219 0.000001168 11 6 0.000101413 0.000038117 -0.000100602 12 1 0.000017179 -0.000019173 0.000028944 13 1 0.000007811 -0.000009347 0.000027124 14 1 0.000010580 -0.000000463 -0.000003493 15 16 -0.000336144 -0.000164728 -0.000036015 16 8 -0.000092317 0.000035982 -0.000101886 17 8 -0.000351892 -0.000140201 0.000120919 18 1 0.000019060 0.000004050 -0.000027767 19 1 0.000002637 0.000010925 -0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351892 RMS 0.000093988 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037935973 at pt 382 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.50310 # 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 2.538478 -1.208871 -0.285820 2 6 0 1.451536 -1.371582 0.492906 3 6 0 0.653835 -0.228921 0.969699 4 6 0 1.039794 1.119226 0.474640 5 6 0 2.268356 1.212728 -0.332035 6 6 0 2.969773 0.122224 -0.696405 7 1 0 -0.971961 0.372461 2.227993 8 1 0 3.128515 -2.055393 -0.635133 9 1 0 1.117419 -2.361267 0.804889 10 6 0 -0.375730 -0.427255 1.812726 11 6 0 0.305711 2.218384 0.716226 12 1 0 2.575575 2.215049 -0.631758 13 1 0 3.870670 0.191240 -1.303646 14 1 0 0.571800 3.201905 0.356075 15 16 0 -2.255930 -0.391519 -0.434052 16 8 0 -1.867761 -1.458173 -1.266121 17 8 0 -2.332095 1.013798 -0.500149 18 1 0 -0.626066 2.212384 1.266391 19 1 0 -0.654401 -1.400736 2.187375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467491 1.472866 0.000000 4 C 2.871304 2.524677 1.487128 0.000000 5 C 2.437056 2.833087 2.525776 1.472695 0.000000 6 C 1.458221 2.439460 2.874505 2.467829 1.346830 7 H 4.598157 3.453339 2.142002 2.771112 4.214195 8 H 1.089387 2.133619 3.469226 3.958858 3.392987 9 H 2.130041 1.090158 2.188372 3.496988 3.923098 10 C 3.675245 2.443886 1.345375 2.487124 3.778986 11 C 4.211345 3.775003 2.484903 1.343648 2.441756 12 H 3.441552 3.923297 3.497248 2.187137 1.090351 13 H 2.184266 3.394440 3.961397 3.469484 2.134216 14 H 4.871837 4.659339 3.486235 2.137902 2.703446 15 S 4.865839 3.945261 3.234763 3.737630 4.801373 16 O 4.520849 3.757580 3.587255 4.257595 5.011356 17 O 5.358048 4.581710 3.552547 3.511548 4.607818 18 H 4.912096 4.214205 2.772390 2.144051 3.454266 19 H 4.043264 2.703154 2.137139 3.486254 4.660486 6 7 8 9 10 6 C 0.000000 7 H 4.914467 0.000000 8 H 2.184255 5.559305 0.000000 9 H 3.442794 3.723439 2.492335 0.000000 10 C 4.217826 1.080501 4.574121 2.643035 0.000000 11 C 3.672417 2.706532 5.297128 4.651875 2.943820 12 H 2.130608 4.915111 4.306092 5.013267 4.654833 13 H 1.088632 5.996364 2.458671 4.305997 5.303416 14 H 4.042577 3.727335 5.929458 5.607853 4.023735 15 S 5.257446 3.052659 5.639252 4.098093 2.929922 16 O 5.120934 4.045060 5.071251 3.743789 3.573269 17 O 5.379891 3.115131 6.265495 4.999334 3.354608 18 H 4.599065 2.104671 5.993880 4.916402 2.707184 19 H 4.875473 1.801866 4.765037 2.444019 1.079669 11 12 13 14 15 11 C 0.000000 12 H 2.639954 0.000000 13 H 4.571448 2.494896 0.000000 14 H 1.080660 2.442297 4.764590 0.000000 15 S 3.833633 5.493336 6.215387 4.640372 0.000000 16 O 4.708583 5.799846 5.970892 5.504480 1.407397 17 O 3.144617 5.054261 6.308447 3.735443 1.408931 18 H 1.082093 3.722027 5.559744 1.800752 3.511165 19 H 4.022949 5.608401 5.932780 5.103090 3.233465 16 17 18 19 16 O 0.000000 17 O 2.629251 0.000000 18 H 4.629083 2.732729 0.000000 19 H 3.660898 3.983393 3.728760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046544 0.6748168 0.5839950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3359890982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.128918364997E-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 0.000026610 0.000017652 -0.000013635 2 6 -0.000018036 0.000018727 -0.000096969 3 6 0.000047305 0.000038371 -0.000036608 4 6 0.000112622 0.000054837 -0.000016263 5 6 0.000186176 0.000015372 0.000141683 6 6 0.000153623 -0.000032992 0.000134614 7 1 0.000013887 0.000004702 0.000001200 8 1 -0.000003050 0.000006600 -0.000004047 9 1 -0.000003346 0.000023541 -0.000023113 10 6 0.000070672 0.000081994 -0.000004327 11 6 0.000081755 0.000022143 -0.000116120 12 1 0.000014268 -0.000020044 0.000029124 13 1 0.000005461 -0.000009469 0.000028763 14 1 0.000008161 -0.000001137 -0.000005118 15 16 -0.000314018 -0.000147351 -0.000022254 16 8 -0.000091683 0.000043144 -0.000092684 17 8 -0.000313664 -0.000127725 0.000128682 18 1 0.000020713 0.000001943 -0.000031306 19 1 0.000002544 0.000009693 -0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314018 RMS 0.000087739 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044300142 at pt 50 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.76874 # 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 2.540735 -1.209377 -0.286651 2 6 0 1.449699 -1.370599 0.486627 3 6 0 0.656792 -0.226109 0.967106 4 6 0 1.046836 1.121528 0.473788 5 6 0 2.282099 1.213694 -0.322836 6 6 0 2.981136 0.121765 -0.687504 7 1 0 -0.963728 0.379222 2.230029 8 1 0 3.127573 -2.057061 -0.638490 9 1 0 1.108817 -2.360148 0.791605 10 6 0 -0.371155 -0.422045 1.812523 11 6 0 0.310479 2.220790 0.707580 12 1 0 2.595935 2.216080 -0.615317 13 1 0 3.886737 0.189566 -1.287848 14 1 0 0.579859 3.204047 0.349226 15 16 0 -2.264035 -0.395676 -0.434160 16 8 0 -1.872263 -1.456784 -1.271457 17 8 0 -2.347870 1.009412 -0.493139 18 1 0 -0.626526 2.215093 1.248913 19 1 0 -0.652420 -1.395014 2.186480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467380 1.472895 0.000000 4 C 2.871083 2.524512 1.487152 0.000000 5 C 2.437104 2.833142 2.525590 1.472745 0.000000 6 C 1.458278 2.439474 2.874252 2.467720 1.346828 7 H 4.597671 3.453397 2.141841 2.770878 4.212939 8 H 1.089375 2.133631 3.469162 3.958542 3.392979 9 H 2.130094 1.090146 2.188435 3.496700 3.923126 10 C 3.674987 2.444026 1.345287 2.487072 3.778248 11 C 4.210532 3.774217 2.484874 1.343599 2.441983 12 H 3.441631 3.923315 3.496945 2.187213 1.090328 13 H 2.184298 3.394412 3.961079 3.469431 2.134233 14 H 4.871107 4.658636 3.486210 2.137866 2.703848 15 S 4.875417 3.948435 3.243999 3.753418 4.823878 16 O 4.528311 3.759483 3.594696 4.267870 5.028922 17 O 5.372534 4.587583 3.561855 3.531507 4.637601 18 H 4.910855 4.212953 2.772325 2.144025 3.454459 19 H 4.043152 2.703516 2.137112 3.486225 4.659767 6 7 8 9 10 6 C 0.000000 7 H 4.913271 0.000000 8 H 2.184291 5.559012 0.000000 9 H 3.442853 3.724063 2.492471 0.000000 10 C 4.217075 1.080501 4.574040 2.643640 0.000000 11 C 3.672135 2.707919 5.296030 4.650741 2.944503 12 H 2.130668 4.913373 4.306148 5.013263 4.653787 13 H 1.088634 5.994868 2.458725 4.306043 5.302454 14 H 4.042451 3.728233 5.928380 5.606760 4.024203 15 S 5.276718 3.064175 5.645475 4.091183 2.937903 16 O 5.136954 4.056692 5.075365 3.736191 3.582588 17 O 5.405922 3.119075 6.277328 4.995316 3.357461 18 H 4.598582 2.108724 5.992232 4.914608 2.708757 19 H 4.874744 1.801866 4.765198 2.445223 1.079640 11 12 13 14 15 11 C 0.000000 12 H 2.640717 0.000000 13 H 4.571348 2.495041 0.000000 14 H 1.080638 2.443560 4.764720 0.000000 15 S 3.844162 5.520271 6.237250 4.653970 0.000000 16 O 4.712271 5.821103 5.989726 5.510251 1.407303 17 O 3.158477 5.090401 6.338299 3.754677 1.408822 18 H 1.082151 3.722849 5.559448 1.800786 3.511451 19 H 4.023476 5.607305 5.931762 5.103467 3.234770 16 17 18 19 16 O 0.000000 17 O 2.629469 0.000000 18 H 4.624587 2.729732 0.000000 19 H 3.667310 3.979469 3.729957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077871 0.6711568 0.5806428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1275148811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.129361474395E-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=1.81D-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 0.000029470 0.000020634 -0.000008178 2 6 -0.000011325 0.000016311 -0.000097453 3 6 0.000042408 0.000032679 -0.000039740 4 6 0.000098943 0.000056441 -0.000023589 5 6 0.000170216 0.000016194 0.000141058 6 6 0.000149959 -0.000032551 0.000136412 7 1 0.000013011 0.000003705 0.000000514 8 1 -0.000001813 0.000006606 -0.000003477 9 1 -0.000001703 0.000024120 -0.000023259 10 6 0.000065568 0.000071727 -0.000009212 11 6 0.000064801 0.000005881 -0.000130820 12 1 0.000011507 -0.000020676 0.000029295 13 1 0.000003014 -0.000009549 0.000030439 14 1 0.000006026 -0.000001792 -0.000006669 15 16 -0.000294745 -0.000131778 -0.000010028 16 8 -0.000091534 0.000049717 -0.000084611 17 8 -0.000279235 -0.000115946 0.000135991 18 1 0.000022936 -0.000000224 -0.000034815 19 1 0.000002497 0.000008502 -0.000001858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294745 RMS 0.000082650 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051113236 at pt 101 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.03437 # 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 2.543431 -1.209746 -0.287222 2 6 0 1.448046 -1.369707 0.480137 3 6 0 0.659581 -0.223599 0.964147 4 6 0 1.053380 1.123547 0.472418 5 6 0 2.295702 1.214642 -0.313370 6 6 0 2.992801 0.121461 -0.677997 7 1 0 -0.955716 0.385394 2.231720 8 1 0 3.127384 -2.058411 -0.641448 9 1 0 1.100480 -2.359122 0.777862 10 6 0 -0.366707 -0.417314 1.811950 11 6 0 0.314113 2.222616 0.697478 12 1 0 2.616012 2.217110 -0.598354 13 1 0 3.903365 0.188201 -1.270907 14 1 0 0.586511 3.205615 0.340765 15 16 0 -2.272058 -0.399560 -0.433945 16 8 0 -1.876977 -1.455006 -1.276678 17 8 0 -2.362633 1.005313 -0.485370 18 1 0 -0.628447 2.216930 1.229219 19 1 0 -0.650352 -1.389803 2.185279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467246 1.472924 0.000000 4 C 2.870812 2.524309 1.487171 0.000000 5 C 2.437152 2.833201 2.525367 1.472794 0.000000 6 C 1.458338 2.439492 2.873955 2.467587 1.346827 7 H 4.597127 3.453476 2.141682 2.770647 4.211515 8 H 1.089362 2.133646 3.469081 3.958162 3.392964 9 H 2.130159 1.090131 2.188504 3.496355 3.923153 10 C 3.674694 2.444199 1.345199 2.487015 3.777391 11 C 4.209584 3.773304 2.484840 1.343547 2.442236 12 H 3.441717 3.923333 3.496584 2.187293 1.090302 13 H 2.184333 3.394381 3.960705 3.469362 2.134254 14 H 4.870248 4.657815 3.486181 2.137828 2.704293 15 S 4.885373 3.951697 3.252711 3.768274 4.846093 16 O 4.536429 3.761576 3.601637 4.277297 5.046408 17 O 5.386577 4.592842 3.570028 3.549716 4.666207 18 H 4.909431 4.211522 2.772267 2.144010 3.454679 19 H 4.043011 2.703921 2.137082 3.486190 4.658928 6 7 8 9 10 6 C 0.000000 7 H 4.911915 0.000000 8 H 2.184329 5.558686 0.000000 9 H 3.442920 3.724784 2.492631 0.000000 10 C 4.216208 1.080500 4.573952 2.644351 0.000000 11 C 3.671805 2.709566 5.294753 4.649425 2.945300 12 H 2.130741 4.911390 4.306210 5.013254 4.652566 13 H 1.088634 5.993159 2.458786 4.306097 5.301336 14 H 4.042291 3.729320 5.927120 5.605490 4.024751 15 S 5.296204 3.074846 5.652330 4.084406 2.945288 16 O 5.153485 4.067512 5.080477 3.728782 3.591287 17 O 5.431296 3.121905 6.288963 4.990824 3.359355 18 H 4.598033 2.113443 5.990343 4.912552 2.710595 19 H 4.873893 1.801868 4.765367 2.446592 1.079613 11 12 13 14 15 11 C 0.000000 12 H 2.641581 0.000000 13 H 4.571227 2.495212 0.000000 14 H 1.080617 2.444987 4.764851 0.000000 15 S 3.852818 5.546822 6.259539 4.665713 0.000000 16 O 4.714135 5.842218 6.009369 5.514189 1.407215 17 O 3.169531 5.125245 6.367691 3.771111 1.408728 18 H 1.082220 3.723781 5.559110 1.800825 3.509072 19 H 4.024091 5.606030 5.930570 5.103913 3.235869 16 17 18 19 16 O 0.000000 17 O 2.629677 0.000000 18 H 4.617517 2.723092 0.000000 19 H 3.673419 3.975028 3.731361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115186 0.6676181 0.5774059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9370297282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.129783337900E-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 0.000032120 0.000023045 -0.000002745 2 6 -0.000004449 0.000014022 -0.000098040 3 6 0.000038145 0.000027713 -0.000042671 4 6 0.000085991 0.000059274 -0.000030308 5 6 0.000155186 0.000017129 0.000140842 6 6 0.000146767 -0.000031718 0.000138259 7 1 0.000012133 0.000002909 -0.000000104 8 1 -0.000000655 0.000006466 -0.000002920 9 1 -0.000000161 0.000024392 -0.000023323 10 6 0.000060984 0.000062335 -0.000013721 11 6 0.000050476 -0.000010443 -0.000144635 12 1 0.000008962 -0.000021002 0.000029398 13 1 0.000000562 -0.000009544 0.000032077 14 1 0.000004181 -0.000002444 -0.000008134 15 16 -0.000278147 -0.000117787 0.000000939 16 8 -0.000091799 0.000055695 -0.000077642 17 8 -0.000248306 -0.000104997 0.000142938 18 1 0.000025535 -0.000002409 -0.000038156 19 1 0.000002474 0.000007364 -0.000002054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278147 RMS 0.000078644 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058139167 at pt 101 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.29999 # 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 2.546570 -1.209973 -0.287514 2 6 0 1.446622 -1.368914 0.473495 3 6 0 0.662196 -0.221413 0.960843 4 6 0 1.059392 1.125272 0.470536 5 6 0 2.309059 1.215572 -0.303700 6 6 0 3.004685 0.121323 -0.667936 7 1 0 -0.948000 0.390938 2.233014 8 1 0 3.127990 -2.059430 -0.643962 9 1 0 1.092515 -2.358201 0.763774 10 6 0 -0.362414 -0.413096 1.810998 11 6 0 0.316627 2.223842 0.685991 12 1 0 2.635635 2.218145 -0.580988 13 1 0 3.920424 0.187162 -1.252921 14 1 0 0.591748 3.206595 0.330754 15 16 0 -2.279967 -0.403148 -0.433415 16 8 0 -1.881893 -1.452845 -1.281764 17 8 0 -2.376302 1.001532 -0.476887 18 1 0 -0.631753 2.217860 1.207445 19 1 0 -0.648205 -1.385138 2.183777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467086 1.472953 0.000000 4 C 2.870489 2.524068 1.487188 0.000000 5 C 2.437200 2.833267 2.525105 1.472842 0.000000 6 C 1.458403 2.439515 2.873612 2.467428 1.346828 7 H 4.596520 3.453578 2.141523 2.770414 4.209914 8 H 1.089349 2.133664 3.468984 3.957718 3.392944 9 H 2.130237 1.090111 2.188578 3.495951 3.923179 10 C 3.674365 2.444405 1.345113 2.486955 3.776410 11 C 4.208496 3.772259 2.484801 1.343494 2.442515 12 H 3.441810 3.923351 3.496163 2.187377 1.090273 13 H 2.184369 3.394345 3.960270 3.469274 2.134279 14 H 4.869256 4.656873 3.486146 2.137787 2.704785 15 S 4.895684 3.955080 3.260875 3.782131 4.867879 16 O 4.545196 3.763906 3.608060 4.285837 5.063708 17 O 5.400120 4.597499 3.577028 3.566078 4.693444 18 H 4.907818 4.209902 2.772214 2.144004 3.454926 19 H 4.042839 2.704372 2.137047 3.486149 4.657966 6 7 8 9 10 6 C 0.000000 7 H 4.910390 0.000000 8 H 2.184368 5.558326 0.000000 9 H 3.442997 3.725605 2.492818 0.000000 10 C 4.215219 1.080499 4.573857 2.645172 0.000000 11 C 3.671425 2.711475 5.293293 4.647921 2.946214 12 H 2.130827 4.909148 4.306278 5.013238 4.651164 13 H 1.088632 5.991228 2.458853 4.306158 5.300057 14 H 4.042098 3.730595 5.925674 5.604037 4.025383 15 S 5.315790 3.084567 5.659823 4.077883 2.952034 16 O 5.170438 4.077421 5.086616 3.721693 3.599316 17 O 5.455850 3.123530 6.300368 4.985954 3.360259 18 H 4.597413 2.118832 5.988204 4.910222 2.712701 19 H 4.872915 1.801873 4.765546 2.448135 1.079586 11 12 13 14 15 11 C 0.000000 12 H 2.642549 0.000000 13 H 4.571082 2.495410 0.000000 14 H 1.080596 2.446585 4.764985 0.000000 15 S 3.859592 5.572800 6.282110 4.675570 0.000000 16 O 4.714189 5.863047 6.029704 5.516294 1.407133 17 O 3.177765 5.158537 6.396420 3.784694 1.408651 18 H 1.082301 3.724825 5.558727 1.800872 3.504100 19 H 4.024798 5.604568 5.929198 5.104428 3.236764 16 17 18 19 16 O 0.000000 17 O 2.629874 0.000000 18 H 4.607938 2.712910 0.000000 19 H 3.679204 3.970094 3.732973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158242 0.6642141 0.5742999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7651123338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.130188965835E-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 0.000034643 0.000024859 0.000002680 2 6 0.000002488 0.000011895 -0.000098568 3 6 0.000034479 0.000023423 -0.000045488 4 6 0.000073796 0.000062843 -0.000036456 5 6 0.000141193 0.000018036 0.000140739 6 6 0.000143954 -0.000030355 0.000140084 7 1 0.000011224 0.000002310 -0.000000669 8 1 0.000000418 0.000006203 -0.000002349 9 1 0.000001245 0.000024308 -0.000023267 10 6 0.000056693 0.000053728 -0.000018064 11 6 0.000038637 -0.000026422 -0.000157398 12 1 0.000006688 -0.000020981 0.000029376 13 1 -0.000001789 -0.000009418 0.000033595 14 1 0.000002614 -0.000003104 -0.000009505 15 16 -0.000263986 -0.000105122 0.000010801 16 8 -0.000092440 0.000061143 -0.000071653 17 8 -0.000220584 -0.000095094 0.000149543 18 1 0.000028275 -0.000004538 -0.000041157 19 1 0.000002453 0.000006288 -0.000002244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263986 RMS 0.000075607 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 = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064852495 at pt 101 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.56563 # 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 2.550151 -1.210058 -0.287505 2 6 0 1.445465 -1.368226 0.466768 3 6 0 0.664632 -0.219559 0.957218 4 6 0 1.064855 1.126700 0.468162 5 6 0 2.322076 1.216487 -0.293898 6 6 0 3.016702 0.121352 -0.657390 7 1 0 -0.940656 0.395835 2.233848 8 1 0 3.129412 -2.060116 -0.645986 9 1 0 1.085022 -2.357392 0.749470 10 6 0 -0.358311 -0.409406 1.809653 11 6 0 0.318081 2.224468 0.673234 12 1 0 2.654647 2.219189 -0.563356 13 1 0 3.937772 0.186457 -1.234018 14 1 0 0.595623 3.206992 0.319310 15 16 0 -2.287736 -0.406431 -0.432587 16 8 0 -1.886995 -1.450321 -1.286698 17 8 0 -2.388832 0.998086 -0.467754 18 1 0 -0.636303 2.217881 1.183804 19 1 0 -0.646005 -1.381037 2.181967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.870117 2.523791 1.487201 0.000000 5 C 2.437249 2.833337 2.524805 1.472889 0.000000 6 C 1.458472 2.439541 2.873223 2.467245 1.346830 7 H 4.595850 3.453701 2.141364 2.770177 4.208133 8 H 1.089335 2.133685 3.468870 3.957211 3.392917 9 H 2.130327 1.090087 2.188657 3.495488 3.923205 10 C 3.673999 2.444644 1.345028 2.486890 3.775305 11 C 4.207271 3.771084 2.484756 1.343437 2.442819 12 H 3.441911 3.923369 3.495683 2.187465 1.090240 13 H 2.184408 3.394305 3.959774 3.469168 2.134306 14 H 4.868134 4.655813 3.486107 2.137745 2.705323 15 S 4.906323 3.958620 3.268479 3.794958 4.889116 16 O 4.554599 3.766520 3.613964 4.293483 5.080728 17 O 5.413127 4.601586 3.582855 3.580564 4.719172 18 H 4.906017 4.208095 2.772163 2.144006 3.455199 19 H 4.042639 2.704869 2.137010 3.486103 4.656881 6 7 8 9 10 6 C 0.000000 7 H 4.908694 0.000000 8 H 2.184408 5.557931 0.000000 9 H 3.443083 3.726528 2.493031 0.000000 10 C 4.214109 1.080499 4.573754 2.646101 0.000000 11 C 3.670996 2.713638 5.291653 4.646231 2.947244 12 H 2.130926 4.906646 4.306354 5.013216 4.649581 13 H 1.088627 5.989073 2.458927 4.306226 5.298615 14 H 4.041873 3.732052 5.924045 5.602403 4.026096 15 S 5.335368 3.093239 5.667954 4.071732 2.958095 16 O 5.187719 4.086330 5.093791 3.715057 3.606629 17 O 5.479455 3.123871 6.311528 4.980817 3.360153 18 H 4.596724 2.124870 5.985817 4.907620 2.715069 19 H 4.871811 1.801884 4.765736 2.449851 1.079561 11 12 13 14 15 11 C 0.000000 12 H 2.643620 0.000000 13 H 4.570915 2.495636 0.000000 14 H 1.080576 2.448353 4.765125 0.000000 15 S 3.864550 5.598047 6.304820 4.683581 0.000000 16 O 4.712512 5.883455 6.050598 5.516632 1.407056 17 O 3.183276 5.190079 6.424315 3.795486 1.408590 18 H 1.082393 3.725980 5.558301 1.800926 3.496707 19 H 4.025594 5.602922 5.927647 5.105012 3.237441 16 17 18 19 16 O 0.000000 17 O 2.630059 0.000000 18 H 4.596011 2.699426 0.000000 19 H 3.684629 3.964681 3.734787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206682 0.6609526 0.5713343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6117534285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.130582572348E-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 0.000037109 0.000026084 0.000008113 2 6 0.000009397 0.000009969 -0.000098858 3 6 0.000031378 0.000019730 -0.000048256 4 6 0.000062487 0.000066546 -0.000042070 5 6 0.000128331 0.000018776 0.000140438 6 6 0.000141421 -0.000028381 0.000141818 7 1 0.000010268 0.000001874 -0.000001201 8 1 0.000001399 0.000005846 -0.000001750 9 1 0.000002490 0.000023855 -0.000023068 10 6 0.000052487 0.000045817 -0.000022418 11 6 0.000029070 -0.000041523 -0.000168873 12 1 0.000004714 -0.000020609 0.000029168 13 1 -0.000003953 -0.000009153 0.000034903 14 1 0.000001319 -0.000003759 -0.000010759 15 16 -0.000252012 -0.000093537 0.000019716 16 8 -0.000093395 0.000066065 -0.000066536 17 8 -0.000195823 -0.000086368 0.000155724 18 1 0.000030888 -0.000006530 -0.000043643 19 1 0.000002425 0.000005297 -0.000002450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252012 RMS 0.000073384 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070775447 at pt 101 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.83127 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 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 2.557603 -1.160366 -0.210919 2 6 0 1.468708 -1.391557 0.562262 3 6 0 0.531098 -0.325681 0.897352 4 6 0 0.802529 1.003937 0.369998 5 6 0 1.974629 1.182682 -0.477657 6 6 0 2.819860 0.158167 -0.745892 7 1 0 -1.201859 0.136625 2.108476 8 1 0 3.261375 -1.956256 -0.455291 9 1 0 1.256501 -2.383477 0.959908 10 6 0 -0.648379 -0.611641 1.552439 11 6 0 -0.104775 2.022299 0.532915 12 1 0 2.148738 2.180933 -0.880098 13 1 0 3.703167 0.290419 -1.366761 14 1 0 -0.039772 2.945227 -0.031307 15 16 0 -2.019339 -0.269601 -0.262567 16 8 0 -1.773694 -1.370135 -1.137917 17 8 0 -1.709900 1.146736 -0.421343 18 1 0 -0.842561 2.051448 1.328382 19 1 0 -0.876567 -1.618937 1.878070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355342 0.000000 3 C 2.455949 1.458592 0.000000 4 C 2.846394 2.493822 1.455905 0.000000 5 C 2.429173 2.822073 2.499917 1.457493 0.000000 6 C 1.446894 2.436909 2.858809 2.455639 1.354990 7 H 4.603839 3.443551 2.164183 2.791435 4.227575 8 H 1.090162 2.137278 3.455840 3.935705 3.392514 9 H 2.135347 1.089522 2.182807 3.468235 3.911495 10 C 3.699846 2.463895 1.379159 2.472528 3.771082 11 C 4.215555 3.759139 2.459706 1.373610 2.459702 12 H 3.432091 3.912228 3.472636 2.181820 1.090311 13 H 2.180152 3.397496 3.945606 3.455306 2.138804 14 H 4.861534 4.629852 3.447772 2.153863 2.713596 15 S 4.663104 3.755742 2.802372 3.159901 4.255252 16 O 4.434351 3.661180 3.247348 3.814047 4.582875 17 O 4.855779 4.184968 2.988150 2.637975 3.685135 18 H 4.924054 4.217011 2.779112 2.173039 3.457324 19 H 4.045700 2.698771 2.148451 3.460218 4.639810 6 7 8 9 10 6 C 0.000000 7 H 4.931744 0.000000 8 H 2.179489 5.556394 0.000000 9 H 3.437121 3.703195 2.490949 0.000000 10 C 4.231266 1.084167 4.596211 2.668157 0.000000 11 C 3.696461 2.691051 5.304378 4.631010 2.876208 12 H 2.135415 4.933282 4.305201 5.001555 4.641075 13 H 1.087750 6.013335 2.464449 4.306888 5.317085 14 H 4.056578 3.717172 5.924683 5.572963 3.940808 15 S 4.882053 2.540696 5.546882 4.085835 2.300167 16 O 4.856967 3.624415 5.114826 3.822279 3.013248 17 O 4.647723 2.770995 5.860315 4.813501 2.848602 18 H 4.615241 2.098616 6.007118 4.920405 2.679543 19 H 4.868968 1.800249 4.762450 2.444897 1.082936 11 12 13 14 15 11 C 0.000000 12 H 2.664600 0.000000 13 H 4.594409 2.495422 0.000000 14 H 1.083683 2.468637 4.779229 0.000000 15 S 3.090494 4.874354 5.854908 3.782497 0.000000 16 O 4.133470 5.297361 5.727636 4.780525 1.427500 17 O 2.062437 4.021084 5.561330 2.485161 1.458414 18 H 1.085332 3.720486 5.570337 1.814405 3.050114 19 H 3.957740 5.585604 5.928620 5.017722 2.776502 16 17 18 19 16 O 0.000000 17 O 2.617668 0.000000 18 H 4.319360 2.152282 0.000000 19 H 3.156409 3.691976 3.711474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663197 0.8141270 0.6909883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4287078274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.chk" B after Tr= -0.018724 -0.009107 -0.006763 Rot= 0.999990 0.002503 -0.001693 -0.003144 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557998575800E-02 A.U. after 18 cycles NFock= 17 Conv=0.77D-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 0.000147043 0.000236575 -0.000061726 2 6 -0.000200611 0.000172641 0.000189940 3 6 0.000350400 0.000147682 -0.000561188 4 6 0.000159643 -0.000772765 -0.000286800 5 6 -0.000408156 0.000044415 0.000200110 6 6 0.000026159 -0.000191090 0.000126815 7 1 0.000097511 -0.000090480 0.000043036 8 1 -0.000001283 0.000005168 0.000007572 9 1 -0.000002068 0.000008091 0.000004650 10 6 -0.001601087 0.000014709 -0.001424038 11 6 -0.002414907 -0.000875859 -0.001288420 12 1 -0.000023092 -0.000003989 0.000007086 13 1 -0.000003231 0.000014502 0.000013666 14 1 -0.000154779 -0.000118738 -0.000116908 15 16 0.001203741 -0.000228110 0.001945112 16 8 0.000261740 0.000302398 0.000126505 17 8 0.002414384 0.001278745 0.001138798 18 1 0.000189099 0.000063890 0.000007889 19 1 -0.000040507 -0.000007785 -0.000072099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002414907 RMS 0.000710885 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 = 0.000003388 at pt 40 Maximum DWI gradient std dev = 0.073694675 at pt 41 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.26571 # 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 2.558256 -1.159006 -0.210970 2 6 0 1.467954 -1.390274 0.563300 3 6 0 0.531926 -0.325099 0.893800 4 6 0 0.801717 0.999525 0.367825 5 6 0 1.972153 1.182491 -0.476393 6 6 0 2.819824 0.157542 -0.744905 7 1 0 -1.198108 0.134403 2.113691 8 1 0 3.261212 -1.955941 -0.454520 9 1 0 1.256276 -2.382337 0.960608 10 6 0 -0.660091 -0.611428 1.539025 11 6 0 -0.122774 2.013143 0.521169 12 1 0 2.146500 2.180641 -0.878765 13 1 0 3.703013 0.292078 -1.365331 14 1 0 -0.060480 2.932559 -0.049834 15 16 0 -2.015245 -0.269426 -0.256171 16 8 0 -1.771960 -1.368235 -1.137181 17 8 0 -1.694266 1.153359 -0.413472 18 1 0 -0.837528 2.053416 1.337698 19 1 0 -0.882727 -1.619329 1.867480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357106 0.000000 3 C 2.453962 1.456014 0.000000 4 C 2.842479 2.488619 1.450540 0.000000 5 C 2.428286 2.820336 2.494897 1.454682 0.000000 6 C 1.444577 2.436121 2.855306 2.453540 1.356895 7 H 4.602958 3.440383 2.166170 2.792093 4.225823 8 H 1.090216 2.138156 3.453494 3.931940 3.392920 9 H 2.136419 1.089427 2.182058 3.463381 3.909661 10 C 3.704062 2.467228 1.385353 2.470580 3.769451 11 C 4.217402 3.757052 2.456595 1.380442 2.464514 12 H 3.430559 3.910423 3.468078 2.181160 1.090231 13 H 2.179143 3.397854 3.942128 3.452799 2.139841 14 H 4.860519 4.625897 3.442924 2.157415 2.715932 15 S 4.659432 3.749735 2.795284 3.151965 4.249224 16 O 4.433105 3.659121 3.243595 3.807249 4.578344 17 O 4.844789 4.174182 2.975018 2.619928 3.667075 18 H 4.924365 4.215915 2.780248 2.176802 3.455973 19 H 4.046260 2.697973 2.150425 3.456113 4.636192 6 7 8 9 10 6 C 0.000000 7 H 4.931113 0.000000 8 H 2.178523 5.554348 0.000000 9 H 3.435760 3.699673 2.490817 0.000000 10 C 4.232902 1.084420 4.599843 2.672666 0.000000 11 C 3.702037 2.687403 5.306313 4.627649 2.865854 12 H 2.136401 4.932371 4.305099 4.999656 4.638783 13 H 1.087681 6.012440 2.465432 4.306856 5.318673 14 H 4.059555 3.715470 5.924090 5.568030 3.929867 15 S 4.878427 2.539102 5.542984 4.080171 2.275113 16 O 4.854520 3.627037 5.113145 3.820908 2.995178 17 O 4.634491 2.769657 5.850316 4.805720 2.827762 18 H 4.616037 2.101141 6.007218 4.919565 2.678322 19 H 4.867310 1.798794 4.762061 2.445390 1.083196 11 12 13 14 15 11 C 0.000000 12 H 2.671605 0.000000 13 H 4.599737 2.495225 0.000000 14 H 1.084089 2.474524 4.781898 0.000000 15 S 3.065262 4.869350 5.851836 3.757178 0.000000 16 O 4.111406 5.292979 5.725733 4.754821 1.429247 17 O 2.020488 4.002910 5.547834 2.442753 1.467000 18 H 1.085917 3.719317 5.570026 1.817125 3.053364 19 H 3.947776 5.581921 5.927356 5.007181 2.759480 16 17 18 19 16 O 0.000000 17 O 2.624544 0.000000 18 H 4.325030 2.147254 0.000000 19 H 3.143529 3.680915 3.711033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745789 0.8172373 0.6928824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7621097171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.chk" B after Tr= -0.000219 -0.000118 -0.000107 Rot= 1.000000 0.000020 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) = -0.620451215127E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-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=8.10D-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 0.000292435 0.000485210 -0.000111282 2 6 -0.000358797 0.000408551 0.000397058 3 6 0.000606352 0.000240165 -0.001199015 4 6 0.000142975 -0.001575647 -0.000676026 5 6 -0.000833151 0.000042654 0.000468506 6 6 0.000044861 -0.000358167 0.000292373 7 1 0.000170832 -0.000134996 0.000109770 8 1 -0.000006932 0.000008681 0.000014754 9 1 -0.000005753 0.000023772 0.000013639 10 6 -0.003643043 0.000088174 -0.003618645 11 6 -0.005655885 -0.002424098 -0.003254024 12 1 -0.000051684 -0.000007617 0.000027432 13 1 -0.000005708 0.000036314 0.000029648 14 1 -0.000436279 -0.000272584 -0.000374421 15 16 0.002928874 -0.000324793 0.004748500 16 8 0.000644599 0.000669160 0.000282102 17 8 0.005981099 0.003002241 0.002956701 18 1 0.000306488 0.000101222 0.000106726 19 1 -0.000121282 -0.000008240 -0.000213797 ------------------------------------------------------------------- Cartesian Forces: Max 0.005981099 RMS 0.001716383 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 = 0.000004394 at pt 68 Maximum DWI gradient std dev = 0.039635916 at pt 20 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.53135 # 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 2.559055 -1.157547 -0.211207 2 6 0 1.467109 -1.388900 0.564462 3 6 0 0.533362 -0.324392 0.890086 4 6 0 0.801500 0.994806 0.365669 5 6 0 1.969723 1.182406 -0.474866 6 6 0 2.819893 0.156612 -0.743935 7 1 0 -1.193136 0.131917 2.120061 8 1 0 3.260876 -1.955779 -0.454003 9 1 0 1.255968 -2.381220 0.961130 10 6 0 -0.671892 -0.611027 1.526079 11 6 0 -0.141397 2.004083 0.509474 12 1 0 2.144448 2.180295 -0.877473 13 1 0 3.702726 0.293591 -1.364230 14 1 0 -0.079201 2.920975 -0.066545 15 16 0 -2.011505 -0.269659 -0.250037 16 8 0 -1.770272 -1.366744 -1.136579 17 8 0 -1.678769 1.161005 -0.405629 18 1 0 -0.830789 2.056774 1.347631 19 1 0 -0.887732 -1.619446 1.858399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359240 0.000000 3 C 2.451617 1.452959 0.000000 4 C 2.838029 2.482863 1.444713 0.000000 5 C 2.427387 2.818587 2.489310 1.451357 0.000000 6 C 1.441821 2.435268 2.851247 2.451061 1.359206 7 H 4.601790 3.436521 2.168376 2.793034 4.223843 8 H 1.090265 2.139211 3.450700 3.927639 3.393482 9 H 2.137706 1.089323 2.181226 3.458130 3.907807 10 C 3.708891 2.470854 1.392582 2.469035 3.768064 11 C 4.219919 3.755349 2.453968 1.388658 2.470000 12 H 3.428848 3.908595 3.463137 2.180435 1.090140 13 H 2.177899 3.398325 3.938110 3.449836 2.141088 14 H 4.859595 4.622149 3.438428 2.161613 2.717984 15 S 4.656165 3.743910 2.789126 3.144990 4.243727 16 O 4.432060 3.657140 3.240463 3.801010 4.574231 17 O 4.834526 4.164090 2.962906 2.602740 3.649212 18 H 4.924721 4.215016 2.782123 2.180915 3.453821 19 H 4.046846 2.696795 2.152743 3.451965 4.632445 6 7 8 9 10 6 C 0.000000 7 H 4.930262 0.000000 8 H 2.177321 5.551802 0.000000 9 H 3.434195 3.695550 2.490634 0.000000 10 C 4.234949 1.084655 4.603884 2.677573 0.000000 11 C 3.708560 2.684241 5.308885 4.624662 2.855470 12 H 2.137604 4.931585 4.304980 4.997727 4.636843 13 H 1.087623 6.011313 2.466458 4.306802 5.320668 14 H 4.062672 3.714962 5.923595 5.563458 3.919537 15 S 4.875248 2.539362 5.539188 4.074555 2.250707 16 O 4.852257 3.631085 5.111294 3.819382 2.977800 17 O 4.621820 2.770194 5.840958 4.798757 2.808094 18 H 4.616572 2.105474 6.007345 4.919322 2.678480 19 H 4.865491 1.796945 4.761436 2.445576 1.083482 11 12 13 14 15 11 C 0.000000 12 H 2.679507 0.000000 13 H 4.605847 2.494958 0.000000 14 H 1.084600 2.480086 4.784360 0.000000 15 S 3.040405 4.864967 5.849026 3.734651 0.000000 16 O 4.089645 5.289013 5.723832 4.731726 1.430994 17 O 1.977803 3.984793 5.534601 2.402309 1.477066 18 H 1.086529 3.717308 5.569179 1.819785 3.059237 19 H 3.937839 5.578274 5.925990 4.997455 2.744138 16 17 18 19 16 O 0.000000 17 O 2.632903 0.000000 18 H 4.332944 2.143687 0.000000 19 H 3.132511 3.671848 3.711970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822968 0.8201660 0.6946130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0695035280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.chk" B after Tr= -0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000009 -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) = -0.746559873488E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-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=7.56D-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 0.000529288 0.000842105 -0.000224705 2 6 -0.000576763 0.000759699 0.000706252 3 6 0.001081083 0.000370779 -0.002074054 4 6 0.000247779 -0.002680532 -0.001198265 5 6 -0.001370119 0.000058076 0.000916953 6 6 0.000096684 -0.000664603 0.000511381 7 1 0.000293032 -0.000189529 0.000243069 8 1 -0.000019424 0.000007996 0.000017433 9 1 -0.000013950 0.000045073 0.000019390 10 6 -0.006372378 0.000263688 -0.006504000 11 6 -0.010223706 -0.004576927 -0.005969330 12 1 -0.000087075 -0.000015587 0.000053511 13 1 -0.000014019 0.000062279 0.000040331 14 1 -0.000759769 -0.000468354 -0.000661553 15 16 0.004949686 -0.000775839 0.008351219 16 8 0.001156477 0.000964004 0.000421838 17 8 0.010792384 0.005810359 0.005435901 18 1 0.000487542 0.000189214 0.000278770 19 1 -0.000196752 -0.000001900 -0.000364141 ------------------------------------------------------------------- Cartesian Forces: Max 0.010792384 RMS 0.003087291 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 = 0.000004739 at pt 68 Maximum DWI gradient std dev = 0.017401767 at pt 11 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.79703 # 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 2.560000 -1.156003 -0.211604 2 6 0 1.466176 -1.387467 0.565739 3 6 0 0.535300 -0.323690 0.886265 4 6 0 0.801797 0.989907 0.363470 5 6 0 1.967330 1.182442 -0.473113 6 6 0 2.820056 0.155410 -0.742976 7 1 0 -1.187294 0.129192 2.127077 8 1 0 3.260400 -1.955748 -0.453699 9 1 0 1.255621 -2.380162 0.961493 10 6 0 -0.683684 -0.610495 1.513631 11 6 0 -0.160544 1.995124 0.497837 12 1 0 2.142564 2.179919 -0.876246 13 1 0 3.702321 0.294980 -1.363432 14 1 0 -0.096108 2.910465 -0.081536 15 16 0 -2.008094 -0.270248 -0.244145 16 8 0 -1.768619 -1.365577 -1.136071 17 8 0 -1.663402 1.169542 -0.397827 18 1 0 -0.822633 2.061251 1.357665 19 1 0 -0.891868 -1.619378 1.850495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361723 0.000000 3 C 2.448973 1.449444 0.000000 4 C 2.833181 2.476736 1.438705 0.000000 5 C 2.426514 2.816878 2.483354 1.447552 0.000000 6 C 1.438676 2.434378 2.846765 2.448260 1.361897 7 H 4.600366 3.432045 2.170725 2.794213 4.221608 8 H 1.090303 2.140429 3.447504 3.922929 3.394207 9 H 2.139188 1.089219 2.180275 3.452673 3.905991 10 C 3.714230 2.474689 1.400631 2.467957 3.766915 11 C 4.223064 3.754032 2.451933 1.398076 2.476095 12 H 3.427007 3.906797 3.458005 2.179605 1.090039 13 H 2.176455 3.398922 3.933689 3.446469 2.142534 14 H 4.858805 4.618649 3.434396 2.166289 2.719774 15 S 4.653290 3.738267 2.783799 3.138897 4.238718 16 O 4.431197 3.655207 3.237810 3.795256 4.570474 17 O 4.824931 4.154638 2.951766 2.586319 3.631535 18 H 4.924991 4.214196 2.784626 2.185172 3.450789 19 H 4.047513 2.695320 2.155309 3.447914 4.628646 6 7 8 9 10 6 C 0.000000 7 H 4.929173 0.000000 8 H 2.175907 5.548815 0.000000 9 H 3.432462 3.690972 2.490388 0.000000 10 C 4.237344 1.084931 4.608241 2.682812 0.000000 11 C 3.715931 2.681481 5.312030 4.622081 2.845130 12 H 2.139017 4.930860 4.304862 4.995827 4.635256 13 H 1.087583 6.009948 2.467526 4.306739 5.323008 14 H 4.065937 3.715392 5.923232 5.559300 3.909855 15 S 4.872479 2.540858 5.535508 4.069046 2.227017 16 O 4.850141 3.635988 5.109301 3.817746 2.961106 17 O 4.609663 2.772030 5.832185 4.792582 2.789632 18 H 4.616720 2.111356 6.007368 4.919577 2.679899 19 H 4.863573 1.794790 4.760649 2.445573 1.083819 11 12 13 14 15 11 C 0.000000 12 H 2.688226 0.000000 13 H 4.612650 2.494632 0.000000 14 H 1.085207 2.485340 4.786657 0.000000 15 S 3.015939 4.861155 5.846462 3.714709 0.000000 16 O 4.068153 5.285395 5.721917 4.711037 1.432699 17 O 1.934524 3.966752 5.521615 2.363739 1.488430 18 H 1.087216 3.714409 5.567701 1.822170 3.067083 19 H 3.927995 5.574724 5.924581 4.988533 2.730134 16 17 18 19 16 O 0.000000 17 O 2.642518 0.000000 18 H 4.342436 2.140978 0.000000 19 H 3.122928 3.664463 3.714122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894958 0.8229257 0.6961882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3542180714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.955241101576E-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=9.27D-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=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-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 0.000878716 0.001313998 -0.000410442 2 6 -0.000866620 0.001201484 0.001130422 3 6 0.001802091 0.000460942 -0.003169121 4 6 0.000520758 -0.004034063 -0.001891537 5 6 -0.002008846 0.000126801 0.001546544 6 6 0.000189741 -0.001136362 0.000786507 7 1 0.000465138 -0.000262123 0.000429753 8 1 -0.000039280 0.000002944 0.000014785 9 1 -0.000024360 0.000068253 0.000020621 10 6 -0.009692361 0.000505480 -0.009884500 11 6 -0.016055611 -0.007236728 -0.009342545 12 1 -0.000126895 -0.000026910 0.000081157 13 1 -0.000029075 0.000091151 0.000043628 14 1 -0.001091646 -0.000677053 -0.000950094 15 16 0.007096892 -0.001734477 0.012604030 16 8 0.001786713 0.001165175 0.000541872 17 8 0.016707627 0.009823927 0.008465523 18 1 0.000750249 0.000339965 0.000497250 19 1 -0.000263231 0.000007598 -0.000513852 ------------------------------------------------------------------- Cartesian Forces: Max 0.016707627 RMS 0.004787070 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 = 0.000003861 at pt 69 Maximum DWI gradient std dev = 0.009319880 at pt 15 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.06274 # 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 2.561075 -1.154400 -0.212113 2 6 0 1.465176 -1.386011 0.567115 3 6 0 0.537557 -0.323133 0.882410 4 6 0 0.802453 0.985007 0.361166 5 6 0 1.964975 1.182598 -0.471183 6 6 0 2.820294 0.153998 -0.742015 7 1 0 -1.180918 0.126241 2.134284 8 1 0 3.259812 -1.955818 -0.453560 9 1 0 1.255278 -2.379192 0.961723 10 6 0 -0.695359 -0.609894 1.501641 11 6 0 -0.180090 1.986215 0.486240 12 1 0 2.140809 2.179530 -0.875107 13 1 0 3.701816 0.296277 -1.362887 14 1 0 -0.111441 2.900908 -0.095008 15 16 0 -2.004961 -0.271131 -0.238438 16 8 0 -1.766980 -1.364651 -1.135630 17 8 0 -1.648128 1.178848 -0.390072 18 1 0 -0.813325 2.066605 1.367335 19 1 0 -0.895426 -1.619227 1.843387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364491 0.000000 3 C 2.446142 1.445544 0.000000 4 C 2.828155 2.470494 1.432863 0.000000 5 C 2.425698 2.815246 2.477289 1.443366 0.000000 6 C 1.435233 2.433473 2.842059 2.445254 1.364895 7 H 4.598710 3.427060 2.173081 2.795566 4.219123 8 H 1.090322 2.141770 3.444002 3.918015 3.395080 9 H 2.140821 1.089120 2.179172 3.447253 3.904259 10 C 3.719920 2.478630 1.409170 2.467354 3.765958 11 C 4.226718 3.753045 2.450521 1.408351 2.482693 12 H 3.425094 3.905069 3.452913 2.178636 1.089929 13 H 2.174864 3.399641 3.929067 3.442820 2.144135 14 H 4.858145 4.615387 3.430887 2.171169 2.721323 15 S 4.650758 3.732790 2.779101 3.133526 4.234134 16 O 4.430480 3.653304 3.235450 3.789892 4.566997 17 O 4.815922 4.145765 2.941492 2.570463 3.614015 18 H 4.925049 4.213368 2.787630 2.189285 3.446820 19 H 4.048277 2.693641 2.157957 3.444097 4.624862 6 7 8 9 10 6 C 0.000000 7 H 4.927836 0.000000 8 H 2.174329 5.545448 0.000000 9 H 3.430605 3.686074 2.490066 0.000000 10 C 4.239970 1.085311 4.612776 2.688291 0.000000 11 C 3.723968 2.679032 5.315616 4.619864 2.834841 12 H 2.140606 4.930143 4.304761 4.994002 4.633969 13 H 1.087569 6.008345 2.468639 4.306680 5.325581 14 H 4.069300 3.716491 5.922980 5.555543 3.900767 15 S 4.870053 2.542983 5.531933 4.063677 2.204018 16 O 4.848125 3.641231 5.107185 3.816049 2.945034 17 O 4.597932 2.774643 5.823919 4.787146 2.772354 18 H 4.616342 2.118572 6.007162 4.920239 2.682462 19 H 4.861605 1.792424 4.759755 2.445487 1.084237 11 12 13 14 15 11 C 0.000000 12 H 2.697631 0.000000 13 H 4.619996 2.494256 0.000000 14 H 1.085922 2.490295 4.788794 0.000000 15 S 2.991810 4.857829 5.844112 3.697002 0.000000 16 O 4.046849 5.282037 5.719971 4.692408 1.434355 17 O 1.890740 3.948755 5.508829 2.326792 1.500921 18 H 1.088015 3.710554 5.565489 1.824048 3.076283 19 H 3.918260 5.571309 5.923173 4.980324 2.717062 16 17 18 19 16 O 0.000000 17 O 2.653181 0.000000 18 H 4.352908 2.138571 0.000000 19 H 3.114315 3.658432 3.717354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962272 0.8255451 0.6976269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6211985816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.126041505415E-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=7.63D-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=6.55D-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 0.001318131 0.001847273 -0.000636625 2 6 -0.001197434 0.001668248 0.001635190 3 6 0.002623730 0.000381566 -0.004350871 4 6 0.000879011 -0.005398930 -0.002762638 5 6 -0.002683712 0.000265468 0.002293428 6 6 0.000315569 -0.001716039 0.001102706 7 1 0.000656517 -0.000350039 0.000621364 8 1 -0.000063901 -0.000006144 0.000007800 9 1 -0.000032382 0.000088252 0.000017945 10 6 -0.013222176 0.000758235 -0.013414330 11 6 -0.022607590 -0.010198242 -0.013082472 12 1 -0.000166904 -0.000038787 0.000106612 13 1 -0.000049895 0.000121403 0.000039652 14 1 -0.001398440 -0.000872788 -0.001209354 15 16 0.009181343 -0.003114175 0.017168276 16 8 0.002495179 0.001309376 0.000657807 17 8 0.023212853 0.014705440 0.011765793 18 1 0.001068842 0.000534939 0.000704828 19 1 -0.000328741 0.000014945 -0.000665109 ------------------------------------------------------------------- Cartesian Forces: Max 0.023212853 RMS 0.006665783 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 = 0.000001569 at pt 71 Maximum DWI gradient std dev = 0.005945882 at pt 12 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.32847 # 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 2.562253 -1.152772 -0.212682 2 6 0 1.464145 -1.384567 0.568563 3 6 0 0.539912 -0.322849 0.878591 4 6 0 0.803266 0.980292 0.358701 5 6 0 1.962673 1.182863 -0.469132 6 6 0 2.820584 0.152457 -0.741040 7 1 0 -1.174363 0.123093 2.141240 8 1 0 3.259145 -1.955965 -0.453535 9 1 0 1.254982 -2.378326 0.961862 10 6 0 -0.706819 -0.609271 1.490011 11 6 0 -0.199901 1.977252 0.474637 12 1 0 2.139153 2.179150 -0.874050 13 1 0 3.701230 0.297523 -1.362537 14 1 0 -0.125503 2.892110 -0.107223 15 16 0 -2.002038 -0.272238 -0.232841 16 8 0 -1.765333 -1.363870 -1.135225 17 8 0 -1.632894 1.188782 -0.382354 18 1 0 -0.803175 2.072564 1.376209 19 1 0 -0.898722 -1.619078 1.836667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367448 0.000000 3 C 2.443259 1.441377 0.000000 4 C 2.823203 2.464419 1.427522 0.000000 5 C 2.424964 2.813723 2.471391 1.438946 0.000000 6 C 1.431614 2.432577 2.837356 2.442195 1.368094 7 H 4.596856 3.421707 2.175290 2.797008 4.216414 8 H 1.090315 2.143176 3.440327 3.913141 3.396075 9 H 2.142544 1.089031 2.177899 3.442116 3.902644 10 C 3.725774 2.482587 1.417819 2.467170 3.765125 11 C 4.230716 3.752292 2.449687 1.419054 2.489675 12 H 3.423174 3.903440 3.448089 2.177505 1.089813 13 H 2.173198 3.400459 3.924468 3.439045 2.145829 14 H 4.857594 4.612334 3.427910 2.175947 2.722679 15 S 4.648495 3.727458 2.774771 3.128656 4.229903 16 O 4.429859 3.651417 3.233162 3.784787 4.563721 17 O 4.807382 4.137392 2.931910 2.554899 3.596618 18 H 4.924782 4.212456 2.790970 2.192951 3.441913 19 H 4.049151 2.691881 2.160506 3.440621 4.621164 6 7 8 9 10 6 C 0.000000 7 H 4.926257 0.000000 8 H 2.172657 5.541780 0.000000 9 H 3.428680 3.680998 2.489660 0.000000 10 C 4.242687 1.085842 4.617340 2.693912 0.000000 11 C 3.732436 2.676760 5.319464 4.617914 2.824544 12 H 2.142317 4.929374 4.304694 4.992285 4.632886 13 H 1.087584 6.006520 2.469804 4.306637 5.328246 14 H 4.072696 3.717949 5.922803 5.552132 3.892139 15 S 4.867887 2.545112 5.528444 4.058460 2.181605 16 O 4.846160 3.646303 5.104964 3.814340 2.929459 17 O 4.586512 2.777494 5.816059 4.782363 2.756149 18 H 4.615321 2.126850 6.006618 4.921190 2.685977 19 H 4.859645 1.789945 4.758821 2.445441 1.084761 11 12 13 14 15 11 C 0.000000 12 H 2.707562 0.000000 13 H 4.627691 2.493837 0.000000 14 H 1.086767 2.494995 4.790780 0.000000 15 S 2.967899 4.854885 5.841926 3.681068 0.000000 16 O 4.025584 5.278846 5.717972 4.675382 1.435962 17 O 1.846506 3.930767 5.496178 2.291124 1.514332 18 H 1.088970 3.705714 5.562478 1.825230 3.086164 19 H 3.908588 5.568052 5.921809 4.972664 2.704467 16 17 18 19 16 O 0.000000 17 O 2.664655 0.000000 18 H 4.363729 2.135895 0.000000 19 H 3.106168 3.653373 3.721474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025888 0.8280642 0.6989568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8771477647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.166523866861E-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=6.26D-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=8.97D-05 Max=9.14D-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 0.001782070 0.002343950 -0.000838382 2 6 -0.001496937 0.002068461 0.002145095 3 6 0.003279708 0.000034957 -0.005424610 4 6 0.001125502 -0.006457097 -0.003761588 5 6 -0.003285958 0.000460112 0.003040144 6 6 0.000449867 -0.002274777 0.001430681 7 1 0.000822365 -0.000443463 0.000758583 8 1 -0.000088518 -0.000017720 -0.000000959 9 1 -0.000032966 0.000100403 0.000013844 10 6 -0.016426371 0.000964193 -0.016699660 11 6 -0.028973756 -0.013186500 -0.016751744 12 1 -0.000201929 -0.000047499 0.000127475 13 1 -0.000073649 0.000151256 0.000031190 14 1 -0.001648359 -0.001034658 -0.001413625 15 16 0.011041048 -0.004644744 0.021613799 16 8 0.003222049 0.001463188 0.000787258 17 8 0.029520247 0.019770362 0.014930409 18 1 0.001389474 0.000733984 0.000834795 19 1 -0.000403889 0.000015592 -0.000822705 ------------------------------------------------------------------- Cartesian Forces: Max 0.029520247 RMS 0.008490899 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 = 0.000003302 at pt 27 Maximum DWI gradient std dev = 0.004624781 at pt 12 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.59421 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.563506 -1.151157 -0.213258 2 6 0 1.463126 -1.383172 0.570057 3 6 0 0.542163 -0.322921 0.874856 4 6 0 0.804033 0.975905 0.356034 5 6 0 1.960443 1.183219 -0.467008 6 6 0 2.820906 0.150873 -0.740040 7 1 0 -1.167931 0.119778 2.147580 8 1 0 3.258431 -1.956169 -0.453578 9 1 0 1.254775 -2.377573 0.961950 10 6 0 -0.718001 -0.608659 1.478611 11 6 0 -0.219846 1.968126 0.462979 12 1 0 2.137571 2.178800 -0.873053 13 1 0 3.700578 0.298755 -1.362323 14 1 0 -0.138568 2.883876 -0.118447 15 16 0 -1.999247 -0.273498 -0.227269 16 8 0 -1.763651 -1.363141 -1.134824 17 8 0 -1.617657 1.199203 -0.374661 18 1 0 -0.792504 2.078857 1.383935 19 1 0 -0.902036 -1.618992 1.829972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370492 0.000000 3 C 2.440450 1.437084 0.000000 4 C 2.818551 2.458751 1.422920 0.000000 5 C 2.424332 2.812329 2.465882 1.434455 0.000000 6 C 1.427948 2.431709 2.832850 2.439228 1.371380 7 H 4.594829 3.416124 2.177207 2.798433 4.213514 8 H 1.090284 2.144591 3.436618 3.908529 3.397162 9 H 2.144291 1.088955 2.176464 3.437458 3.901170 10 C 3.731624 2.486496 1.426247 2.467308 3.764349 11 C 4.234887 3.751674 2.449326 1.429779 2.496921 12 H 3.421310 3.901933 3.443707 2.176220 1.089691 13 H 2.171527 3.401347 3.920081 3.435296 2.147542 14 H 4.857127 4.609464 3.425433 2.180362 2.723889 15 S 4.646418 3.722249 2.770539 3.124040 4.225949 16 O 4.429278 3.649535 3.230735 3.779788 4.560571 17 O 4.799205 4.129453 2.922837 2.539362 3.579328 18 H 4.924106 4.211403 2.794465 2.195908 3.436113 19 H 4.050140 2.690165 2.162812 3.437536 4.617606 6 7 8 9 10 6 C 0.000000 7 H 4.924442 0.000000 8 H 2.170970 5.537892 0.000000 9 H 3.426743 3.675865 2.489164 0.000000 10 C 4.245370 1.086543 4.621812 2.699600 0.000000 11 C 3.741101 2.674534 5.323399 4.616121 2.814158 12 H 2.144091 4.928502 4.304678 4.990701 4.631905 13 H 1.087625 6.004484 2.471031 4.306615 5.330868 14 H 4.076048 3.719503 5.922663 5.549009 3.883830 15 S 4.865891 2.546695 5.525013 4.053398 2.159618 16 O 4.844197 3.650768 5.102654 3.812667 2.914218 17 O 4.575297 2.780127 5.808514 4.778150 2.740869 18 H 4.613581 2.135905 6.005661 4.922315 2.690215 19 H 4.857744 1.787427 4.757916 2.445555 1.085401 11 12 13 14 15 11 C 0.000000 12 H 2.717863 0.000000 13 H 4.635543 2.493380 0.000000 14 H 1.087778 2.499474 4.792611 0.000000 15 S 2.944076 4.852223 5.839849 3.666467 0.000000 16 O 4.004203 5.275737 5.715895 4.659514 1.437527 17 O 1.801876 3.912767 5.483604 2.256429 1.528458 18 H 1.090119 3.699909 5.558641 1.825607 3.096091 19 H 3.898905 5.564959 5.920520 4.965384 2.691926 16 17 18 19 16 O 0.000000 17 O 2.676709 0.000000 18 H 4.374314 2.132446 0.000000 19 H 3.098040 3.648937 3.726262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086985 0.8305245 0.7002075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1289623942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.215988996254E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-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=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.52D-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 0.002194689 0.002712239 -0.000951370 2 6 -0.001691144 0.002323185 0.002579610 3 6 0.003542814 -0.000573200 -0.006243362 4 6 0.001072329 -0.007000157 -0.004796327 5 6 -0.003719208 0.000676362 0.003667514 6 6 0.000565350 -0.002678957 0.001740221 7 1 0.000925049 -0.000530413 0.000801649 8 1 -0.000107983 -0.000029414 -0.000008324 9 1 -0.000022869 0.000102342 0.000011679 10 6 -0.018865363 0.001078477 -0.019433458 11 6 -0.034235108 -0.015900065 -0.019910707 12 1 -0.000227723 -0.000050074 0.000143561 13 1 -0.000096632 0.000179066 0.000022592 14 1 -0.001816736 -0.001149339 -0.001547797 15 16 0.012585043 -0.006020154 0.025569108 16 8 0.003909005 0.001695264 0.000945383 17 8 0.034829129 0.024263050 0.017552217 18 1 0.001653893 0.000894797 0.000844332 19 1 -0.000494536 0.000006990 -0.000986522 ------------------------------------------------------------------- Cartesian Forces: Max 0.034829129 RMS 0.010034142 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 = 0.000005443 at pt 28 Maximum DWI gradient std dev = 0.003864328 at pt 25 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.85995 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564809 -1.149583 -0.213794 2 6 0 1.462159 -1.381856 0.571576 3 6 0 0.544153 -0.323380 0.871214 4 6 0 0.804581 0.971914 0.353132 5 6 0 1.958301 1.183653 -0.464847 6 6 0 2.821243 0.149318 -0.739002 7 1 0 -1.161854 0.116310 2.153044 8 1 0 3.257701 -1.956412 -0.453653 9 1 0 1.254697 -2.376937 0.962029 10 6 0 -0.728888 -0.608089 1.467306 11 6 0 -0.239796 1.958766 0.451234 12 1 0 2.136050 2.178500 -0.872086 13 1 0 3.699876 0.300008 -1.362185 14 1 0 -0.150816 2.876064 -0.128899 15 16 0 -1.996516 -0.274854 -0.221637 16 8 0 -1.761907 -1.362380 -1.134399 17 8 0 -1.602408 1.209984 -0.366994 18 1 0 -0.781603 2.085247 1.390269 19 1 0 -0.905587 -1.619013 1.823017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373533 0.000000 3 C 2.437808 1.432791 0.000000 4 C 2.814349 2.453642 1.419162 0.000000 5 C 2.423813 2.811079 2.460899 1.430033 0.000000 6 C 1.424340 2.430888 2.828671 2.436462 1.374656 7 H 4.592649 3.410423 2.178732 2.799751 4.210456 8 H 1.090231 2.145968 3.432989 3.904330 3.398319 9 H 2.146008 1.088890 2.174906 3.433389 3.899851 10 C 3.737346 2.490329 1.434231 2.467655 3.763581 11 C 4.239093 3.751118 2.449316 1.440217 2.504323 12 H 3.419549 3.900566 3.439860 2.174814 1.089568 13 H 2.169906 3.402275 3.916028 3.431691 2.149215 14 H 4.856713 4.606760 3.423397 2.184244 2.724975 15 S 4.644449 3.717133 2.766166 3.119445 4.222201 16 O 4.428687 3.647647 3.227989 3.774724 4.557471 17 O 4.791318 4.121907 2.914119 2.523659 3.562151 18 H 4.922968 4.210170 2.797951 2.197986 3.429490 19 H 4.051248 2.688600 2.164795 3.434842 4.614229 6 7 8 9 10 6 C 0.000000 7 H 4.922406 0.000000 8 H 2.169335 5.533851 0.000000 9 H 3.424841 3.670765 2.488579 0.000000 10 C 4.247928 1.087405 4.626116 2.705317 0.000000 11 C 3.749763 2.672263 5.327281 4.614406 2.803633 12 H 2.145875 4.927494 4.304728 4.989265 4.630950 13 H 1.087686 6.002249 2.472322 4.306612 5.333349 14 H 4.079278 3.720981 5.922523 5.546134 3.875740 15 S 4.863990 2.547309 5.521618 4.048482 2.137862 16 O 4.842193 3.654295 5.100270 3.811067 2.899129 17 O 4.564219 2.782230 5.801227 4.774448 2.726368 18 H 4.611086 2.145491 6.004251 4.923514 2.694953 19 H 4.855944 1.784920 4.757103 2.445930 1.086149 11 12 13 14 15 11 C 0.000000 12 H 2.728388 0.000000 13 H 4.643380 2.492886 0.000000 14 H 1.088993 2.503733 4.794256 0.000000 15 S 2.920253 4.849756 5.837825 3.652875 0.000000 16 O 3.982595 5.272638 5.713711 4.644465 1.439058 17 O 1.756953 3.894767 5.471076 2.222528 1.543112 18 H 1.091485 3.693188 5.553983 1.825145 3.105533 19 H 3.889161 5.562035 5.919328 4.958364 2.679086 16 17 18 19 16 O 0.000000 17 O 2.689127 0.000000 18 H 4.384185 2.127859 0.000000 19 H 3.089572 3.644850 3.731513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146706 0.8329626 0.7014046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3825731614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.272394619362E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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=8.04D-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=6.38D-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 0.002503149 0.002905415 -0.000939638 2 6 -0.001741068 0.002394413 0.002886617 3 6 0.003333348 -0.001340083 -0.006767429 4 6 0.000643972 -0.007020114 -0.005769891 5 6 -0.003940751 0.000878869 0.004100102 6 6 0.000644032 -0.002849802 0.002011773 7 1 0.000948293 -0.000601655 0.000744175 8 1 -0.000118502 -0.000038689 -0.000011679 9 1 -0.000001560 0.000094373 0.000014320 10 6 -0.020345245 0.001075116 -0.021458837 11 6 -0.037735726 -0.018045740 -0.022225856 12 1 -0.000242137 -0.000045461 0.000156409 13 1 -0.000115441 0.000203669 0.000017960 14 1 -0.001888388 -0.001209222 -0.001608845 15 16 0.013783885 -0.007030883 0.028810326 16 8 0.004517042 0.002048167 0.001139391 17 8 0.038531823 0.027603249 0.019319266 18 1 0.001821507 0.000990052 0.000731160 19 1 -0.000598235 -0.000011674 -0.001149323 ------------------------------------------------------------------- Cartesian Forces: Max 0.038531823 RMS 0.011137584 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 = 0.000006601 at pt 28 Maximum DWI gradient std dev = 0.003245533 at pt 24 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.12570 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.566148 -1.148068 -0.214253 2 6 0 1.461271 -1.380642 0.573108 3 6 0 0.545774 -0.324225 0.867634 4 6 0 0.804780 0.968318 0.349964 5 6 0 1.956250 1.184151 -0.462672 6 6 0 2.821586 0.147849 -0.737909 7 1 0 -1.156288 0.112687 2.157475 8 1 0 3.256989 -1.956676 -0.453725 9 1 0 1.254782 -2.376420 0.962140 10 6 0 -0.739516 -0.607590 1.455951 11 6 0 -0.259617 1.949156 0.439390 12 1 0 2.134580 2.178268 -0.871111 13 1 0 3.699132 0.301310 -1.362070 14 1 0 -0.162328 2.868594 -0.138751 15 16 0 -1.993781 -0.276268 -0.215855 16 8 0 -1.760071 -1.361511 -1.133921 17 8 0 -1.587174 1.221016 -0.359382 18 1 0 -0.770703 2.091554 1.395071 19 1 0 -0.909543 -1.619180 1.815581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376511 0.000000 3 C 2.435386 1.428599 0.000000 4 C 2.810667 2.449161 1.416239 0.000000 5 C 2.423414 2.809984 2.456493 1.425779 0.000000 6 C 1.420868 2.430125 2.824879 2.433956 1.377855 7 H 4.590330 3.404683 2.179816 2.800891 4.207268 8 H 1.090163 2.147279 3.429514 3.900620 3.399529 9 H 2.147656 1.088833 2.173276 3.429947 3.898694 10 C 3.742874 2.494089 1.441660 2.468105 3.762792 11 C 4.243229 3.750586 2.449553 1.450166 2.511776 12 H 3.417927 3.899353 3.436569 2.173332 1.089445 13 H 2.168372 3.403220 3.912358 3.428299 2.150805 14 H 4.856321 4.604218 3.421742 2.187508 2.725921 15 S 4.642520 3.712074 2.761447 3.114657 4.218589 16 O 4.428037 3.645732 3.224765 3.769414 4.554340 17 O 4.783691 4.114751 2.905651 2.507682 3.545121 18 H 4.921346 4.208738 2.801302 2.199103 3.422114 19 H 4.052480 2.687266 2.166440 3.432504 4.611060 6 7 8 9 10 6 C 0.000000 7 H 4.920159 0.000000 8 H 2.167801 5.529706 0.000000 9 H 3.423007 3.665752 2.487909 0.000000 10 C 4.250312 1.088409 4.630221 2.711058 0.000000 11 C 3.758265 2.669917 5.331013 4.612731 2.792964 12 H 2.147631 4.926335 4.304855 4.987989 4.629972 13 H 1.087757 5.999824 2.473678 4.306627 5.335629 14 H 4.082302 3.722316 5.922345 5.543495 3.867826 15 S 4.862116 2.546640 5.518237 4.043696 2.116103 16 O 4.840100 3.656652 5.097821 3.809574 2.883985 17 O 4.553255 2.783636 5.794181 4.771234 2.712519 18 H 4.607834 2.155424 6.002376 4.924714 2.700010 19 H 4.854279 1.782452 4.756432 2.446646 1.086995 11 12 13 14 15 11 C 0.000000 12 H 2.738993 0.000000 13 H 4.651059 2.492356 0.000000 14 H 1.090449 2.507725 4.795658 0.000000 15 S 2.896409 4.847419 5.835809 3.640099 0.000000 16 O 3.960706 5.269479 5.711386 4.630004 1.440563 17 O 1.711909 3.876809 5.458596 2.189378 1.558136 18 H 1.093074 3.685616 5.548534 1.823875 3.114094 19 H 3.879346 5.559281 5.918246 4.951551 2.665655 16 17 18 19 16 O 0.000000 17 O 2.701712 0.000000 18 H 4.392984 2.121925 0.000000 19 H 3.080480 3.640928 3.737065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206090 0.8354093 0.7025677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6426539873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.333070868179E-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=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.28D-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 0.002686649 0.002924075 -0.000798658 2 6 -0.001648425 0.002285247 0.003049057 3 6 0.002705926 -0.002131046 -0.007042226 4 6 -0.000111755 -0.006653020 -0.006608307 5 6 -0.003960555 0.001042151 0.004313911 6 6 0.000680528 -0.002773680 0.002238317 7 1 0.000895804 -0.000652983 0.000605237 8 1 -0.000118016 -0.000043407 -0.000009380 9 1 0.000029257 0.000078730 0.000023495 10 6 -0.020885674 0.000944210 -0.022740755 11 6 -0.039120991 -0.019355070 -0.023484107 12 1 -0.000244939 -0.000034282 0.000168214 13 1 -0.000127746 0.000224246 0.000020270 14 1 -0.001856772 -0.001210113 -0.001601804 15 16 0.014628785 -0.007598653 0.031246972 16 8 0.005029987 0.002531211 0.001367008 17 8 0.040247017 0.029450114 0.020027109 18 1 0.001876918 0.001011964 0.000525527 19 1 -0.000705995 -0.000039694 -0.001299878 ------------------------------------------------------------------- Cartesian Forces: Max 0.040247017 RMS 0.011719368 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 = 0.000007100 at pt 19 Maximum DWI gradient std dev = 0.002859802 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.39145 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.567518 -1.146617 -0.214601 2 6 0 1.460480 -1.379549 0.574653 3 6 0 0.546956 -0.325442 0.864047 4 6 0 0.804531 0.965060 0.346485 5 6 0 1.954279 1.184707 -0.460493 6 6 0 2.821928 0.146509 -0.736738 7 1 0 -1.151339 0.108875 2.160782 8 1 0 3.256327 -1.956942 -0.453762 9 1 0 1.255069 -2.376023 0.962326 10 6 0 -0.749968 -0.607196 1.444379 11 6 0 -0.279153 1.939342 0.427460 12 1 0 2.133154 2.178122 -0.870082 13 1 0 3.698359 0.302695 -1.361922 14 1 0 -0.173098 2.861440 -0.148145 15 16 0 -1.990980 -0.277716 -0.209815 16 8 0 -1.758099 -1.360456 -1.133363 17 8 0 -1.572023 1.232203 -0.351883 18 1 0 -0.759968 2.097655 1.398290 19 1 0 -0.914045 -1.619537 1.807463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379389 0.000000 3 C 2.433203 1.424576 0.000000 4 C 2.807511 2.445306 1.414076 0.000000 5 C 2.423137 2.809052 2.452654 1.421752 0.000000 6 C 1.417578 2.429432 2.821479 2.431726 1.380935 7 H 4.587875 3.398942 2.180449 2.801812 4.203969 8 H 1.090084 2.148508 3.426237 3.897409 3.400784 9 H 2.149214 1.088781 2.171628 3.427110 3.897705 10 C 3.748186 2.497805 1.448511 2.468567 3.761968 11 C 4.247225 3.750070 2.449961 1.459505 2.519158 12 H 3.416463 3.898304 3.433811 2.171818 1.089327 13 H 2.166946 3.404170 3.909070 3.425146 2.152286 14 H 4.855915 4.601848 3.420413 2.190131 2.726670 15 S 4.640573 3.707020 2.756189 3.109477 4.215044 16 O 4.427281 3.643753 3.220898 3.763648 4.551084 17 O 4.776340 4.108015 2.897380 2.491403 3.528294 18 H 4.919236 4.207103 2.804436 2.199255 3.414043 19 H 4.053847 2.686221 2.167774 3.430467 4.608111 6 7 8 9 10 6 C 0.000000 7 H 4.917712 0.000000 8 H 2.166398 5.525483 0.000000 9 H 3.421262 3.660849 2.487161 0.000000 10 C 4.252503 1.089537 4.634129 2.716855 0.000000 11 C 3.766472 2.667531 5.334529 4.611106 2.782201 12 H 2.149336 4.925019 4.305066 4.986882 4.628943 13 H 1.087833 5.997214 2.475097 4.306661 5.337681 14 H 4.085030 3.723535 5.922091 5.541104 3.860097 15 S 4.860216 2.544441 5.514847 4.039015 2.094045 16 O 4.837862 3.657661 5.095304 3.808212 2.868533 17 O 4.542428 2.784300 5.787398 4.768531 2.699206 18 H 4.603835 2.165596 6.000040 4.925874 2.705262 19 H 4.852770 1.780043 4.755942 2.447771 1.087928 11 12 13 14 15 11 C 0.000000 12 H 2.749519 0.000000 13 H 4.658444 2.491786 0.000000 14 H 1.092169 2.511357 4.796729 0.000000 15 S 2.872598 4.845160 5.833765 3.628058 0.000000 16 O 3.938543 5.266185 5.708875 4.615982 1.442047 17 O 1.667013 3.858967 5.446199 2.157062 1.573392 18 H 1.094878 3.677247 5.542322 1.821881 3.121503 19 H 3.869511 5.556697 5.917284 4.944953 2.651355 16 17 18 19 16 O 0.000000 17 O 2.714261 0.000000 18 H 4.400462 2.114603 0.000000 19 H 3.070506 3.637049 3.742817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266111 0.8378928 0.7037110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9128445175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.395069570908E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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=6.16D-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 0.002747211 0.002796970 -0.000542812 2 6 -0.001439967 0.002023578 0.003072202 3 6 0.001779299 -0.002834567 -0.007146365 4 6 -0.001071125 -0.006078038 -0.007265077 5 6 -0.003814685 0.001150007 0.004317739 6 6 0.000677654 -0.002479548 0.002420948 7 1 0.000782927 -0.000684764 0.000414343 8 1 -0.000105757 -0.000041978 -0.000000425 9 1 0.000066644 0.000058246 0.000040070 10 6 -0.020608902 0.000687004 -0.023303001 11 6 -0.038238633 -0.019590517 -0.023554555 12 1 -0.000236974 -0.000017982 0.000181053 13 1 -0.000131989 0.000240272 0.000031309 14 1 -0.001722022 -0.001149905 -0.001534856 15 16 0.015096175 -0.007741760 0.032859737 16 8 0.005448371 0.003128995 0.001617996 17 8 0.039752461 0.029642719 0.019545181 18 1 0.001825263 0.000967547 0.000272826 19 1 -0.000805951 -0.000076281 -0.001426315 ------------------------------------------------------------------- Cartesian Forces: Max 0.039752461 RMS 0.011747483 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= -0.0023934136 Current lowest Hessian eigenvalue = 0.0002633876 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007314 at pt 19 Maximum DWI gradient std dev = 0.002621353 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.65719 # 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 2.568928 -1.145222 -0.214800 2 6 0 1.459798 -1.378592 0.576219 3 6 0 0.547634 -0.327026 0.860339 4 6 0 0.803752 0.962042 0.342622 5 6 0 1.952366 1.185316 -0.458302 6 6 0 2.822270 0.145332 -0.735450 7 1 0 -1.147076 0.104801 2.162905 8 1 0 3.255757 -1.957181 -0.453721 9 1 0 1.255604 -2.375748 0.962644 10 6 0 -0.760383 -0.606952 1.432370 11 6 0 -0.298197 1.929438 0.415480 12 1 0 2.131765 2.178082 -0.868936 13 1 0 3.697569 0.304203 -1.361673 14 1 0 -0.183039 2.854623 -0.157209 15 16 0 -1.988050 -0.279196 -0.203373 16 8 0 -1.755927 -1.359121 -1.132690 17 8 0 -1.557078 1.243452 -0.344598 18 1 0 -0.749486 2.103486 1.399945 19 1 0 -0.919235 -1.620151 1.798435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382151 0.000000 3 C 2.431254 1.420760 0.000000 4 C 2.804840 2.442035 1.412559 0.000000 5 C 2.422983 2.808288 2.449339 1.417972 0.000000 6 C 1.414492 2.428817 2.818445 2.429747 1.383875 7 H 4.585272 3.393202 2.180641 2.802503 4.200569 8 H 1.089998 2.149654 3.423170 3.894657 3.402078 9 H 2.150671 1.088733 2.170012 3.424828 3.896889 10 C 3.753293 2.501524 1.454815 2.468970 3.761100 11 C 4.251023 3.749593 2.450502 1.468147 2.526311 12 H 3.415166 3.897428 3.431534 2.170309 1.089215 13 H 2.165637 3.405121 3.906134 3.422215 2.153642 14 H 4.855450 4.599667 3.419382 2.192133 2.727122 15 S 4.638554 3.701904 2.750176 3.103699 4.211492 16 O 4.426358 3.641653 3.216175 3.757167 4.547571 17 O 4.769333 4.101776 2.889306 2.474871 3.511767 18 H 4.916643 4.205274 2.807327 2.198494 3.405308 19 H 4.055360 2.685509 2.168848 3.428673 4.605388 6 7 8 9 10 6 C 0.000000 7 H 4.915059 0.000000 8 H 2.165143 5.521181 0.000000 9 H 3.419621 3.656039 2.486343 0.000000 10 C 4.254500 1.090782 4.637870 2.722772 0.000000 11 C 3.774254 2.665218 5.337782 4.609590 2.771454 12 H 2.150974 4.923550 4.305365 4.985952 4.627844 13 H 1.087908 5.994414 2.476577 4.306714 5.339496 14 H 4.087358 3.724757 5.921714 5.539002 3.852608 15 S 4.858241 2.540466 5.511427 4.034404 2.071291 16 O 4.835397 3.657146 5.092706 3.807004 2.852438 17 O 4.531813 2.784278 5.780947 4.766412 2.686324 18 H 4.599100 2.175989 5.997255 4.926983 2.710655 19 H 4.851428 1.777698 4.755665 2.449367 1.088949 11 12 13 14 15 11 C 0.000000 12 H 2.759758 0.000000 13 H 4.665385 2.491176 0.000000 14 H 1.094167 2.514474 4.797342 0.000000 15 S 2.848973 4.842940 5.831662 3.616769 0.000000 16 O 3.916175 5.262654 5.706111 4.602302 1.443519 17 O 1.622676 3.841357 5.433963 2.125787 1.588754 18 H 1.096870 3.668104 5.535364 1.819284 3.127595 19 H 3.859771 5.554281 5.916443 4.938636 2.635861 16 17 18 19 16 O 0.000000 17 O 2.726540 0.000000 18 H 4.406452 2.106014 0.000000 19 H 3.059360 3.633134 3.748745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327780 0.8404423 0.7048442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1960739662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.455364297379E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=6.02D-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 0.002697611 0.002561884 -0.000192885 2 6 -0.001151627 0.001645502 0.002969242 3 6 0.000679653 -0.003382545 -0.007154063 4 6 -0.002082630 -0.005449350 -0.007710723 5 6 -0.003540834 0.001191583 0.004131460 6 6 0.000643329 -0.002014535 0.002562895 7 1 0.000628991 -0.000700205 0.000201485 8 1 -0.000081528 -0.000033185 0.000016147 9 1 0.000107293 0.000035773 0.000064243 10 6 -0.019646770 0.000309978 -0.023173751 11 6 -0.035048673 -0.018555081 -0.022356218 12 1 -0.000219262 0.000001867 0.000196528 13 1 -0.000126968 0.000251238 0.000052144 14 1 -0.001489409 -0.001028518 -0.001416503 15 16 0.015128117 -0.007526310 0.033641720 16 8 0.005781572 0.003811606 0.001875440 17 8 0.036923003 0.028128990 0.017790364 18 1 0.001683664 0.000871954 0.000020232 19 1 -0.000885534 -0.000120645 -0.001517758 ------------------------------------------------------------------- Cartesian Forces: Max 0.036923003 RMS 0.011218618 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 = 0.000007439 at pt 29 Maximum DWI gradient std dev = 0.002561085 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.92292 # 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 2.570400 -1.143866 -0.214797 2 6 0 1.459236 -1.377792 0.577824 3 6 0 0.547724 -0.329005 0.856335 4 6 0 0.802356 0.959126 0.338251 5 6 0 1.950480 1.185977 -0.456083 6 6 0 2.822614 0.144355 -0.733986 7 1 0 -1.143561 0.100317 2.163777 8 1 0 3.255341 -1.957353 -0.453535 9 1 0 1.256455 -2.375599 0.963175 10 6 0 -0.770959 -0.606930 1.419619 11 6 0 -0.316429 1.919658 0.403526 12 1 0 2.130406 2.178178 -0.867578 13 1 0 3.696785 0.305892 -1.361231 14 1 0 -0.191966 2.848218 -0.166072 15 16 0 -1.984922 -0.280724 -0.196317 16 8 0 -1.753449 -1.357377 -1.131856 17 8 0 -1.542558 1.254659 -0.337707 18 1 0 -0.739264 2.109048 1.400094 19 1 0 -0.925287 -1.621132 1.788178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384794 0.000000 3 C 2.429515 1.417173 0.000000 4 C 2.802573 2.439277 1.411570 0.000000 5 C 2.422950 2.807703 2.446495 1.414431 0.000000 6 C 1.411624 2.428287 2.815727 2.427959 1.386660 7 H 4.582479 3.387419 2.180405 2.802979 4.197072 8 H 1.089909 2.150717 3.420302 3.892288 3.403409 9 H 2.152031 1.088685 2.168470 3.423029 3.896253 10 C 3.758230 2.505318 1.460635 2.469252 3.760186 11 C 4.254560 3.749206 2.451180 1.475995 2.533000 12 H 3.414043 3.896739 3.429682 2.168830 1.089111 13 H 2.164452 3.406076 3.903496 3.419455 2.154861 14 H 4.854871 4.597718 3.418655 2.193556 2.727127 15 S 4.636411 3.696630 2.743119 3.097080 4.207858 16 O 4.425184 3.639336 3.210272 3.749605 4.543611 17 O 4.762820 4.096189 2.881494 2.458227 3.495718 18 H 4.913573 4.203282 2.810002 2.196912 3.395905 19 H 4.057033 2.685166 2.169719 3.427064 4.602890 6 7 8 9 10 6 C 0.000000 7 H 4.912181 0.000000 8 H 2.164043 5.516763 0.000000 9 H 3.418096 3.651258 2.485466 0.000000 10 C 4.256314 1.092155 4.641491 2.728908 0.000000 11 C 3.781431 2.663200 5.340721 4.608298 2.760922 12 H 2.152541 4.921938 4.305755 4.985211 4.626662 13 H 1.087982 5.991402 2.478117 4.306793 5.341077 14 H 4.089143 3.726216 5.921155 5.537273 3.845477 15 S 4.856148 2.534388 5.507958 4.029820 2.047282 16 O 4.832582 3.654864 5.089997 3.805976 2.835221 17 O 4.521564 2.783726 5.774970 4.765034 2.673775 18 H 4.593614 2.186702 5.994032 4.928068 2.716232 19 H 4.850259 1.775416 4.755625 2.451499 1.090073 11 12 13 14 15 11 C 0.000000 12 H 2.769392 0.000000 13 H 4.671669 2.490520 0.000000 14 H 1.096428 2.516838 4.797313 0.000000 15 S 2.825838 4.840734 5.829488 3.606367 0.000000 16 O 3.893762 5.258737 5.702992 4.588899 1.444989 17 O 1.579571 3.824175 5.422036 2.095946 1.604082 18 H 1.099002 3.658158 5.527641 1.816255 3.132283 19 H 3.850346 5.552031 5.915720 4.932741 2.618729 16 17 18 19 16 O 0.000000 17 O 2.738225 0.000000 18 H 4.410832 2.096476 0.000000 19 H 3.046640 3.629130 3.754923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392271 0.8430927 0.7059724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4946827732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.510988196809E-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=5.38D-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 0.002553641 0.002255239 0.000230933 2 6 -0.000819963 0.001185687 0.002750939 3 6 -0.000482270 -0.003745815 -0.007118753 4 6 -0.002993322 -0.004868856 -0.007918216 5 6 -0.003164066 0.001157336 0.003771635 6 6 0.000589485 -0.001430704 0.002664876 7 1 0.000453835 -0.000703939 -0.000006243 8 1 -0.000045051 -0.000016061 0.000041862 9 1 0.000147821 0.000013811 0.000095683 10 6 -0.018089348 -0.000179503 -0.022345795 11 6 -0.029617736 -0.016124760 -0.019866056 12 1 -0.000192413 0.000023767 0.000215579 13 1 -0.000111160 0.000256305 0.000083547 14 1 -0.001169750 -0.000849306 -0.001254255 15 16 0.014620062 -0.007028763 0.033553148 16 8 0.006041353 0.004539367 0.002114847 17 8 0.031736224 0.024944904 0.014740824 18 1 0.001474199 0.000743740 -0.000191070 19 1 -0.000931538 -0.000172446 -0.001563483 ------------------------------------------------------------------- Cartesian Forces: Max 0.033553148 RMS 0.010159339 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 = 0.000007436 at pt 29 Maximum DWI gradient std dev = 0.002788668 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.18860 # 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 2.571977 -1.142517 -0.214500 2 6 0 1.458809 -1.377186 0.579495 3 6 0 0.547077 -0.331464 0.851753 4 6 0 0.800225 0.956122 0.333168 5 6 0 1.948584 1.186688 -0.453816 6 6 0 2.822974 0.143632 -0.732248 7 1 0 -1.140874 0.095151 2.163288 8 1 0 3.255192 -1.957382 -0.453077 9 1 0 1.257734 -2.375588 0.964055 10 6 0 -0.781957 -0.607254 1.405698 11 6 0 -0.333287 1.910396 0.391748 12 1 0 2.129081 2.178458 -0.865851 13 1 0 3.696054 0.307850 -1.360437 14 1 0 -0.199522 2.842390 -0.174870 15 16 0 -1.981520 -0.282335 -0.188321 16 8 0 -1.750481 -1.355013 -1.130789 17 8 0 -1.528868 1.265662 -0.331532 18 1 0 -0.729242 2.114404 1.398819 19 1 0 -0.932436 -1.622678 1.776213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387314 0.000000 3 C 2.427946 1.413830 0.000000 4 C 2.800595 2.436953 1.410990 0.000000 5 C 2.423033 2.807324 2.444079 1.411111 0.000000 6 C 1.408986 2.427860 2.813269 2.426266 1.389262 7 H 4.579406 3.381498 2.179748 2.803297 4.193500 8 H 1.089819 2.151702 3.417613 3.890186 3.404761 9 H 2.153297 1.088633 2.167046 3.421641 3.895824 10 C 3.763033 2.509270 1.466031 2.469366 3.759239 11 C 4.257742 3.749007 2.452056 1.482875 2.538832 12 H 3.413105 3.896266 3.428207 2.167396 1.089017 13 H 2.163397 3.407045 3.901098 3.416780 2.155915 14 H 4.854097 4.596080 3.418291 2.194448 2.726448 15 S 4.634105 3.691084 2.734587 3.089309 4.204073 16 O 4.423617 3.636634 3.202640 3.740403 4.538901 17 O 4.757095 4.091556 2.874112 2.441785 3.480498 18 H 4.910028 4.201198 2.812568 2.194652 3.385804 19 H 4.058868 2.685229 2.170442 3.425595 4.600636 6 7 8 9 10 6 C 0.000000 7 H 4.909029 0.000000 8 H 2.163101 5.512137 0.000000 9 H 3.416707 3.646372 2.484552 0.000000 10 C 4.257954 1.093680 4.645047 2.735396 0.000000 11 C 3.787718 2.661891 5.343277 4.607443 2.750993 12 H 2.154032 4.920208 4.306237 4.984689 4.625393 13 H 1.088053 5.988135 2.479705 4.306914 5.342425 14 H 4.090165 3.728331 5.920326 5.536067 3.838942 15 S 4.853912 2.525716 5.504455 4.025226 2.021242 16 O 4.829210 3.650416 5.087131 3.805168 2.816195 17 O 4.511990 2.782941 5.769750 4.764703 2.661515 18 H 4.587333 2.198007 5.990381 4.929211 2.722177 19 H 4.849261 1.773191 4.755838 2.454246 1.091334 11 12 13 14 15 11 C 0.000000 12 H 2.777889 0.000000 13 H 4.676954 2.489818 0.000000 14 H 1.098892 2.518065 4.796350 0.000000 15 S 2.803786 4.838552 5.827266 3.597166 0.000000 16 O 3.871622 5.254199 5.699351 4.575746 1.446466 17 O 1.538905 3.807792 5.410718 2.068278 1.619166 18 H 1.101177 3.647306 5.519093 1.813027 3.135533 19 H 3.841657 5.549956 5.915103 4.927547 2.599325 16 17 18 19 16 O 0.000000 17 O 2.748793 0.000000 18 H 4.413468 2.086595 0.000000 19 H 3.031750 3.625028 3.761581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461027 0.8458848 0.7070923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8098186462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.chk" B after Tr= -0.000028 -0.000053 -0.000198 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) = -0.559267857678E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=3.48D-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 0.002332561 0.001909203 0.000709527 2 6 -0.000481955 0.000675266 0.002419961 3 6 -0.001604813 -0.003919745 -0.007067847 4 6 -0.003656867 -0.004380780 -0.007849295 5 6 -0.002692851 0.001037533 0.003246147 6 6 0.000535032 -0.000785185 0.002721214 7 1 0.000278263 -0.000700814 -0.000182251 8 1 0.000004397 0.000010116 0.000079391 9 1 0.000184491 -0.000005538 0.000133091 10 6 -0.015963093 -0.000775798 -0.020743239 11 6 -0.022250470 -0.012342858 -0.016198198 12 1 -0.000156267 0.000046100 0.000237875 13 1 -0.000082076 0.000253790 0.000126161 14 1 -0.000784122 -0.000622934 -0.001055670 15 16 0.013407693 -0.006308751 0.032480066 16 8 0.006236024 0.005259248 0.002299256 17 8 0.024402695 0.020280305 0.010524624 18 1 0.001219644 0.000602771 -0.000330472 19 1 -0.000928286 -0.000231931 -0.001550341 ------------------------------------------------------------------- Cartesian Forces: Max 0.032480066 RMS 0.008658252 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 = 0.000007037 at pt 29 Maximum DWI gradient std dev = 0.003421602 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 3.45415 # 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 2.573727 -1.141132 -0.213734 2 6 0 1.458541 -1.376856 0.581247 3 6 0 0.545430 -0.334574 0.846137 4 6 0 0.797196 0.952775 0.327067 5 6 0 1.946660 1.187434 -0.451503 6 6 0 2.823386 0.143255 -0.730076 7 1 0 -1.139124 0.088818 2.161296 8 1 0 3.255545 -1.957122 -0.452078 9 1 0 1.259626 -2.375740 0.965515 10 6 0 -0.793627 -0.608174 1.390116 11 6 0 -0.347737 1.902380 0.380463 12 1 0 2.127833 2.179007 -0.863497 13 1 0 3.695511 0.310201 -1.358994 14 1 0 -0.205036 2.837465 -0.183717 15 16 0 -1.977810 -0.284080 -0.178923 16 8 0 -1.746713 -1.351680 -1.129392 17 8 0 -1.516808 1.276145 -0.326664 18 1 0 -0.719343 2.119696 1.396209 19 1 0 -0.940929 -1.625169 1.761877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389676 0.000000 3 C 2.426490 1.410777 0.000000 4 C 2.798745 2.434987 1.410704 0.000000 5 C 2.423214 2.807208 2.442094 1.408014 0.000000 6 C 1.406623 2.427572 2.811024 2.424524 1.391603 7 H 4.575895 3.375296 2.178675 2.803597 4.189957 8 H 1.089735 2.152601 3.415077 3.888193 3.406084 9 H 2.154471 1.088576 2.165799 3.420594 3.895659 10 C 3.767686 2.513445 1.471001 2.469282 3.758316 11 C 4.260398 3.749180 2.453276 1.488447 2.543143 12 H 3.412380 3.896075 3.427089 2.166030 1.088936 13 H 2.162495 3.408039 3.898890 3.414078 2.156747 14 H 4.853006 4.594907 3.418425 2.194864 2.724722 15 S 4.631656 3.685177 2.723974 3.080015 4.200133 16 O 4.421421 3.633259 3.192355 3.728707 4.532950 17 O 4.752732 4.088450 2.867525 2.426221 3.466853 18 H 4.906040 4.199193 2.815257 2.191954 3.375015 19 H 4.060806 2.685704 2.171055 3.424259 4.598691 6 7 8 9 10 6 C 0.000000 7 H 4.905557 0.000000 8 H 2.162320 5.507151 0.000000 9 H 3.415510 3.641146 2.483647 0.000000 10 C 4.259418 1.095393 4.648562 2.742339 0.000000 11 C 3.792603 2.662080 5.345327 4.607409 2.742463 12 H 2.155431 4.918463 4.306804 4.984455 4.624076 13 H 1.088122 5.984576 2.481294 4.307105 5.343536 14 H 4.090063 3.731846 5.919096 5.535655 3.833513 15 S 4.851584 2.513777 5.501062 4.020667 1.992288 16 O 4.824944 3.643189 5.084083 3.804655 2.794475 17 O 4.503717 2.782506 5.765856 4.765981 2.649714 18 H 4.580211 2.210439 5.986346 4.930594 2.728888 19 H 4.848425 1.771036 4.756278 2.457639 1.092787 11 12 13 14 15 11 C 0.000000 12 H 2.784314 0.000000 13 H 4.680662 2.489090 0.000000 14 H 1.101384 2.517527 4.794018 0.000000 15 S 2.784001 4.836501 5.825144 3.589818 0.000000 16 O 3.850416 5.248672 5.694941 4.562894 1.447952 17 O 1.502973 3.792988 5.400650 2.044236 1.633601 18 H 1.103203 3.635409 5.509660 1.809937 3.137343 19 H 3.834552 5.548121 5.914564 4.923615 2.576887 16 17 18 19 16 O 0.000000 17 O 2.757298 0.000000 18 H 4.414136 2.077456 0.000000 19 H 3.013887 3.620948 3.769194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535511 0.8488480 0.7081779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1383181738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.598355842551E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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 0.002060369 0.001554615 0.001216248 2 6 -0.000181522 0.000148696 0.001970470 3 6 -0.002562142 -0.003908741 -0.006994094 4 6 -0.003939838 -0.003967674 -0.007451109 5 6 -0.002127483 0.000825897 0.002562668 6 6 0.000513053 -0.000154959 0.002716727 7 1 0.000129096 -0.000695239 -0.000294994 8 1 0.000067568 0.000044946 0.000132715 9 1 0.000212155 -0.000020495 0.000172248 10 6 -0.013240982 -0.001469535 -0.018202419 11 6 -0.013845170 -0.007648953 -0.011806691 12 1 -0.000110375 0.000066032 0.000260256 13 1 -0.000036040 0.000240652 0.000179809 14 1 -0.000377177 -0.000376795 -0.000834071 15 16 0.011266881 -0.005384754 0.030203831 16 8 0.006362037 0.005890635 0.002368566 17 8 0.015721906 0.014684960 0.005643843 18 1 0.000942978 0.000469928 -0.000384134 19 1 -0.000855314 -0.000299216 -0.001459870 ------------------------------------------------------------------- Cartesian Forces: Max 0.030203831 RMS 0.006929718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005853 at pt 33 Maximum DWI gradient std dev = 0.004436266 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26519 NET REACTION COORDINATE UP TO THIS POINT = 3.71934 # 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 2.575743 -1.139673 -0.212202 2 6 0 1.458465 -1.376964 0.583012 3 6 0 0.542420 -0.338561 0.838866 4 6 0 0.793147 0.948809 0.319651 5 6 0 1.944770 1.188148 -0.449248 6 6 0 2.823948 0.143362 -0.727265 7 1 0 -1.138320 0.080582 2.157906 8 1 0 3.256881 -1.956304 -0.449970 9 1 0 1.262364 -2.376101 0.967882 10 6 0 -0.805827 -0.610150 1.372832 11 6 0 -0.358147 1.896791 0.370215 12 1 0 2.126823 2.179938 -0.860169 13 1 0 3.695497 0.313043 -1.356367 14 1 0 -0.207474 2.833980 -0.192612 15 16 0 -1.973986 -0.285967 -0.167726 16 8 0 -1.741685 -1.346872 -1.127575 17 8 0 -1.507763 1.285511 -0.324023 18 1 0 -0.709675 2.125119 1.392364 19 1 0 -0.950628 -1.629266 1.744711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391755 0.000000 3 C 2.425062 1.408148 0.000000 4 C 2.796832 2.433357 1.410592 0.000000 5 C 2.423441 2.807464 2.440628 1.405249 0.000000 6 C 1.404662 2.427501 2.808983 2.422588 1.393493 7 H 4.571728 3.368683 2.177254 2.804204 4.186812 8 H 1.089665 2.153366 3.412695 3.886127 3.407230 9 H 2.155532 1.088510 2.164840 3.419853 3.895870 10 C 3.771968 2.517705 1.475348 2.469061 3.757610 11 C 4.262280 3.750045 2.455087 1.492215 2.545019 12 H 3.411921 3.896284 3.426352 2.164797 1.088874 13 H 2.161792 3.409051 3.896862 3.411286 2.157247 14 H 4.851453 4.594453 3.419255 2.194886 2.721540 15 S 4.629344 3.679076 2.710774 3.069077 4.196298 16 O 4.418260 3.628770 3.178162 3.713487 4.525086 17 O 4.750688 4.087786 2.862372 2.412855 3.456175 18 H 4.901782 4.197674 2.818478 2.189267 3.363856 19 H 4.062573 2.686434 2.171559 3.423159 4.597239 6 7 8 9 10 6 C 0.000000 7 H 4.901808 0.000000 8 H 2.161694 5.501610 0.000000 9 H 3.414640 3.635207 2.482868 0.000000 10 C 4.260687 1.097271 4.651917 2.749542 0.000000 11 C 3.795353 2.665169 5.346726 4.608781 2.736862 12 H 2.156684 4.917034 4.307411 4.984631 4.622912 13 H 1.088190 5.980797 2.482716 4.307408 5.344411 14 H 4.088373 3.737996 5.917331 5.536435 3.830232 15 S 4.849493 2.498252 5.498332 4.016494 1.960359 16 O 4.819342 3.632638 5.080966 3.804545 2.769589 17 O 4.497870 2.783579 5.764292 4.769698 2.639235 18 H 4.572382 2.224842 5.982121 4.932555 2.737029 19 H 4.847711 1.769051 4.756754 2.461414 1.094467 11 12 13 14 15 11 C 0.000000 12 H 2.787309 0.000000 13 H 4.682027 2.488422 0.000000 14 H 1.103540 2.514427 4.789846 0.000000 15 S 2.768528 4.834956 5.823635 3.585422 0.000000 16 O 3.831305 5.241683 5.689518 4.550547 1.449411 17 O 1.475550 3.781226 5.393083 2.026272 1.646613 18 H 1.104760 3.622517 5.499516 1.807440 3.137786 19 H 3.830581 5.546723 5.914028 4.921998 2.551299 16 17 18 19 16 O 0.000000 17 O 2.762219 0.000000 18 H 4.412466 2.070718 0.000000 19 H 2.992581 3.617455 3.778573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615558 0.8519173 0.7091475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4640164894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.chk" B after Tr= 0.000020 -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) = -0.628112875954E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-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 0.001794164 0.001226237 0.001692589 2 6 0.000025231 -0.000336347 0.001403568 3 6 -0.003154312 -0.003715919 -0.006829568 4 6 -0.003768413 -0.003550242 -0.006701719 5 6 -0.001499015 0.000537359 0.001771418 6 6 0.000575983 0.000339358 0.002631942 7 1 0.000044959 -0.000688594 -0.000305142 8 1 0.000141930 0.000083834 0.000204191 9 1 0.000222825 -0.000029795 0.000201282 10 6 -0.009956246 -0.002215074 -0.014578549 11 6 -0.006348749 -0.003206207 -0.007743051 12 1 -0.000056960 0.000077697 0.000272804 13 1 0.000029002 0.000213563 0.000240469 14 1 -0.000035585 -0.000166612 -0.000622385 15 16 0.008040228 -0.004224040 0.026498504 16 8 0.006388227 0.006312685 0.002235373 17 8 0.007576200 0.009346279 0.001269054 18 1 0.000673818 0.000365625 -0.000366908 19 1 -0.000693286 -0.000369806 -0.001273871 ------------------------------------------------------------------- Cartesian Forces: Max 0.026498504 RMS 0.005319477 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 = 0.000003892 at pt 33 Maximum DWI gradient std dev = 0.004972096 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 3.98388 # 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 2.578136 -1.138145 -0.209566 2 6 0 1.458571 -1.377719 0.584515 3 6 0 0.537941 -0.343503 0.829527 4 6 0 0.788225 0.944155 0.310959 5 6 0 1.943108 1.188679 -0.447339 6 6 0 2.824883 0.144021 -0.723676 7 1 0 -1.137817 0.069726 2.154251 8 1 0 3.259929 -1.954607 -0.445849 9 1 0 1.266003 -2.376721 0.971304 10 6 0 -0.817359 -0.613798 1.355391 11 6 0 -0.363496 1.894486 0.361309 12 1 0 2.126359 2.181255 -0.855718 13 1 0 3.696675 0.316290 -1.351849 14 1 0 -0.206266 2.832248 -0.201546 15 16 0 -1.970799 -0.287814 -0.155025 16 8 0 -1.735006 -1.340155 -1.125426 17 8 0 -1.502963 1.293165 -0.324220 18 1 0 -0.700709 2.130840 1.387362 19 1 0 -0.960180 -1.635761 1.725576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393336 0.000000 3 C 2.423544 1.406127 0.000000 4 C 2.794763 2.432138 1.410538 0.000000 5 C 2.423615 2.808184 2.439767 1.403054 0.000000 6 C 1.403261 2.427728 2.807173 2.420466 1.394704 7 H 4.566716 3.361607 2.175734 2.805707 4.184785 8 H 1.089624 2.153913 3.410493 3.883928 3.407971 9 H 2.156436 1.088436 2.164290 3.419436 3.896549 10 C 3.775370 2.521445 1.478658 2.468999 3.757517 11 C 4.263326 3.751943 2.457725 1.494030 2.544110 12 H 3.411749 3.896987 3.426007 2.163828 1.088835 13 H 2.161324 3.410026 3.895039 3.408552 2.157359 14 H 4.849431 4.594932 3.420870 2.194669 2.716899 15 S 4.628050 3.673608 2.695593 3.057303 4.193345 16 O 4.413933 3.622740 3.159343 3.694316 4.514790 17 O 4.751819 4.090246 2.859214 2.403083 3.449852 18 H 4.897680 4.197266 2.822731 2.187188 3.353142 19 H 4.063506 2.686813 2.171912 3.422577 4.596532 6 7 8 9 10 6 C 0.000000 7 H 4.898058 0.000000 8 H 2.161178 5.495327 0.000000 9 H 3.414264 3.628060 2.482386 0.000000 10 C 4.261776 1.099125 4.654730 2.756051 0.000000 11 C 3.795666 2.672820 5.347544 4.612003 2.735997 12 H 2.157706 4.916636 4.307938 4.985315 4.622423 13 H 1.088255 5.977110 2.483657 4.307843 5.345158 14 H 4.084978 3.748212 5.915080 5.538638 3.830499 15 S 4.848547 2.480817 5.497571 4.013606 1.928224 16 O 4.812148 3.619487 5.078263 3.804839 2.743014 17 O 4.495592 2.788002 5.766104 4.776361 2.632044 18 H 4.564398 2.242181 5.978143 4.935501 2.747302 19 H 4.846975 1.767485 4.756687 2.464517 1.096286 11 12 13 14 15 11 C 0.000000 12 H 2.786174 0.000000 13 H 4.680876 2.487998 0.000000 14 H 1.104955 2.508559 4.783951 0.000000 15 S 2.759068 4.834664 5.823881 3.584764 0.000000 16 O 3.815013 5.232897 5.683154 4.538673 1.450757 17 O 1.459426 3.774013 5.389485 2.016247 1.657405 18 H 1.105605 3.609191 5.489340 1.805845 3.137192 19 H 3.831436 5.546117 5.913320 4.923951 2.524871 16 17 18 19 16 O 0.000000 17 O 2.762272 0.000000 18 H 4.408138 2.067565 0.000000 19 H 2.969167 3.615922 3.790647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696878 0.8548101 0.7098548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7535798127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.650316965744E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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 0.001633239 0.000950162 0.002036126 2 6 0.000108157 -0.000693673 0.000765694 3 6 -0.003167736 -0.003352942 -0.006426938 4 6 -0.003246774 -0.003048465 -0.005733893 5 6 -0.000920722 0.000228890 0.001015941 6 6 0.000762774 0.000575040 0.002476343 7 1 0.000058378 -0.000675508 -0.000197340 8 1 0.000215366 0.000115073 0.000284525 9 1 0.000208336 -0.000034118 0.000198856 10 6 -0.006474257 -0.002865454 -0.010171914 11 6 -0.001895637 -0.000474354 -0.005177297 12 1 -0.000007127 0.000072491 0.000259041 13 1 0.000104349 0.000175390 0.000296805 14 1 0.000145521 -0.000051545 -0.000474988 15 16 0.004059770 -0.002820569 0.021593433 16 8 0.006244346 0.006429503 0.001845261 17 8 0.002175235 0.005597865 -0.001256142 18 1 0.000453136 0.000296704 -0.000327036 19 1 -0.000456353 -0.000424489 -0.001006478 ------------------------------------------------------------------- Cartesian Forces: Max 0.021593433 RMS 0.004044393 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 = 0.000002033 at pt 33 Maximum DWI gradient std dev = 0.004025382 at pt 35 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26434 NET REACTION COORDINATE UP TO THIS POINT = 4.24822 # 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 2.581160 -1.136602 -0.205654 2 6 0 1.458804 -1.379221 0.585321 3 6 0 0.532532 -0.349211 0.818330 4 6 0 0.782817 0.939016 0.301294 5 6 0 1.941840 1.188846 -0.446067 6 6 0 2.826560 0.145077 -0.719256 7 1 0 -1.135912 0.055892 2.152635 8 1 0 3.265399 -1.951909 -0.438796 9 1 0 1.270201 -2.377668 0.975257 10 6 0 -0.826438 -0.619529 1.340572 11 6 0 -0.365242 1.894623 0.352912 12 1 0 2.126653 2.182687 -0.850577 13 1 0 3.699817 0.319723 -1.344833 14 1 0 -0.202568 2.831552 -0.211180 15 16 0 -1.969352 -0.289229 -0.141848 16 8 0 -1.726575 -1.331342 -1.123291 17 8 0 -1.502029 1.299267 -0.326594 18 1 0 -0.692764 2.136969 1.381037 19 1 0 -0.967308 -1.645095 1.706627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394342 0.000000 3 C 2.421860 1.404704 0.000000 4 C 2.792709 2.431430 1.410495 0.000000 5 C 2.423682 2.809279 2.439358 1.401534 0.000000 6 C 1.402394 2.428202 2.805540 2.418419 1.395283 7 H 4.560723 3.353888 2.174438 2.808716 4.184422 8 H 1.089616 2.154199 3.408456 3.881803 3.408255 9 H 2.157176 1.088355 2.164121 3.419380 3.897599 10 C 3.777553 2.523859 1.480746 2.469587 3.758412 11 C 4.263989 3.754891 2.461179 1.494620 2.541479 12 H 3.411771 3.898079 3.425928 2.163197 1.088809 13 H 2.161019 3.410872 3.893384 3.406193 2.157230 14 H 4.847207 4.596214 3.423086 2.194381 2.711483 15 S 4.629176 3.670028 2.680478 3.046210 4.192216 16 O 4.408692 3.615008 3.136564 3.671650 4.501916 17 O 4.756103 4.095414 2.857930 2.396778 3.447709 18 H 4.894122 4.198332 2.828264 2.185926 3.343408 19 H 4.062883 2.685896 2.172075 3.422796 4.596570 6 7 8 9 10 6 C 0.000000 7 H 4.894578 0.000000 8 H 2.160691 5.488015 0.000000 9 H 3.414362 3.619090 2.482263 0.000000 10 C 4.262852 1.100642 4.656664 2.760508 0.000000 11 C 3.794477 2.685863 5.348286 4.616758 2.740279 12 H 2.158465 4.918015 4.308270 4.986383 4.623235 13 H 1.088313 5.973789 2.483935 4.308337 5.346081 14 H 4.080552 3.763381 5.912707 5.541900 3.834985 15 S 4.850030 2.465437 5.500482 4.013004 1.900767 16 O 4.803550 3.606244 5.076755 3.805176 2.718004 17 O 4.497001 2.797606 5.771577 4.785386 2.630141 18 H 4.556808 2.263321 5.974761 4.939618 2.760034 19 H 4.845933 1.766553 4.755290 2.465363 1.098011 11 12 13 14 15 11 C 0.000000 12 H 2.782249 0.000000 13 H 4.678392 2.487925 0.000000 14 H 1.105667 2.501025 4.777349 0.000000 15 S 2.754481 4.836313 5.827304 3.586866 0.000000 16 O 3.799902 5.222082 5.676339 4.525951 1.451955 17 O 1.452055 3.771250 5.390317 2.012416 1.666085 18 H 1.105912 3.596012 5.479737 1.804963 3.136126 19 H 3.837269 5.546514 5.912189 4.929826 2.501864 16 17 18 19 16 O 0.000000 17 O 2.757762 0.000000 18 H 4.401091 2.067041 0.000000 19 H 2.946755 3.617898 3.805968 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774696 0.8571324 0.7101821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9814247489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.chk" B after Tr= 0.000215 -0.000118 -0.000151 Rot= 1.000000 -0.000039 0.000073 -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) = -0.667145679208E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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 0.001641197 0.000714310 0.002174487 2 6 0.000131720 -0.000873098 0.000148871 3 6 -0.002640697 -0.002866098 -0.005657088 4 6 -0.002621140 -0.002503980 -0.004797798 5 6 -0.000507914 -0.000044770 0.000431301 6 6 0.001038164 0.000571168 0.002308968 7 1 0.000144672 -0.000645416 -0.000034486 8 1 0.000269817 0.000128504 0.000348844 9 1 0.000169904 -0.000037641 0.000151088 10 6 -0.003464197 -0.003194443 -0.005941810 11 6 -0.000373533 0.000368607 -0.004061325 12 1 0.000022966 0.000048205 0.000209910 13 1 0.000169879 0.000139131 0.000337148 14 1 0.000168321 -0.000030342 -0.000412535 15 16 0.000302180 -0.001354156 0.016454613 16 8 0.005850950 0.006296958 0.001279340 17 8 -0.000393021 0.003471029 -0.001913503 18 1 0.000305281 0.000245832 -0.000302353 19 1 -0.000214550 -0.000433801 -0.000723671 ------------------------------------------------------------------- Cartesian Forces: Max 0.016454613 RMS 0.003077149 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 = 0.000001041 at pt 33 Maximum DWI gradient std dev = 0.003711526 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26451 NET REACTION COORDINATE UP TO THIS POINT = 4.51273 # 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 2.585225 -1.135144 -0.200552 2 6 0 1.459186 -1.381385 0.585037 3 6 0 0.527157 -0.355317 0.806200 4 6 0 0.777287 0.933638 0.290922 5 6 0 1.940975 1.188475 -0.445592 6 6 0 2.829388 0.146272 -0.713943 7 1 0 -1.130962 0.039489 2.154833 8 1 0 3.273618 -1.948433 -0.428516 9 1 0 1.274321 -2.379072 0.978466 10 6 0 -0.832017 -0.627092 1.330332 11 6 0 -0.365777 1.895420 0.343898 12 1 0 2.127506 2.183712 -0.845802 13 1 0 3.705427 0.323280 -1.335033 14 1 0 -0.198475 2.830511 -0.222628 15 16 0 -1.970362 -0.289837 -0.129198 16 8 0 -1.716713 -1.320418 -1.121612 17 8 0 -1.503908 1.304177 -0.329816 18 1 0 -0.685706 2.143367 1.373176 19 1 0 -0.970567 -1.656800 1.689761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394901 0.000000 3 C 2.420191 1.403711 0.000000 4 C 2.791066 2.431218 1.410490 0.000000 5 C 2.423697 2.810426 2.439089 1.400559 0.000000 6 C 1.401860 2.428690 2.804049 2.416779 1.395520 7 H 4.553861 3.345446 2.173486 2.813375 4.185592 8 H 1.089629 2.154297 3.406697 3.880154 3.408287 9 H 2.157756 1.088275 2.164143 3.419622 3.898687 10 C 3.778792 2.524685 1.481868 2.471055 3.760276 11 C 4.264875 3.758469 2.465131 1.494800 2.538538 12 H 3.411840 3.899213 3.425915 2.162849 1.088788 13 H 2.160764 3.411473 3.891885 3.404449 2.157071 14 H 4.845193 4.597851 3.425570 2.194077 2.706150 15 S 4.633899 3.669252 2.667745 3.036934 4.193336 16 O 4.403335 3.605926 3.111725 3.646376 4.486672 17 O 4.763193 4.102331 2.858265 2.393003 3.448769 18 H 4.891241 4.200666 2.834770 2.185192 3.334545 19 H 4.060674 2.683276 2.172031 3.423758 4.596999 6 7 8 9 10 6 C 0.000000 7 H 4.891385 0.000000 8 H 2.160231 5.479584 0.000000 9 H 3.414652 3.608138 2.482385 0.000000 10 C 4.264158 1.101590 4.657867 2.762228 0.000000 11 C 3.793103 2.703603 5.349488 4.622108 2.748363 12 H 2.158978 4.921292 4.308401 4.987472 4.625468 13 H 1.088360 5.970792 2.483730 4.308742 5.347502 14 H 4.076087 3.783075 5.910679 5.545405 3.842926 15 S 4.854866 2.455574 5.508163 4.014946 1.881436 16 O 4.794206 3.595489 5.077223 3.804913 2.697299 17 O 4.501750 2.812829 5.780481 4.795465 2.633881 18 H 4.549762 2.288131 5.972032 4.944690 2.774651 19 H 4.844432 1.766186 4.752394 2.463157 1.099402 11 12 13 14 15 11 C 0.000000 12 H 2.777582 0.000000 13 H 4.676017 2.488049 0.000000 14 H 1.106046 2.493369 4.771175 0.000000 15 S 2.752065 4.839886 5.834769 3.589552 0.000000 16 O 3.783432 5.208937 5.669823 4.510369 1.453038 17 O 1.448724 3.771868 5.395348 2.011303 1.672934 18 H 1.106003 3.583246 5.470755 1.804481 3.134956 19 H 3.846477 5.547673 5.910585 4.938555 2.485315 16 17 18 19 16 O 0.000000 17 O 2.749677 0.000000 18 H 4.391440 2.067335 0.000000 19 H 2.928089 3.623608 3.823957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848750 0.8585587 0.7100855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1425404294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.chk" B after Tr= 0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 0.000079 -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) = -0.680275569731E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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 0.001763745 0.000506129 0.002129727 2 6 0.000189465 -0.000899156 -0.000343039 3 6 -0.001892169 -0.002348829 -0.004602002 4 6 -0.002052921 -0.002045450 -0.004026069 5 6 -0.000263705 -0.000274843 0.000023784 6 6 0.001319673 0.000469030 0.002179277 7 1 0.000227478 -0.000584900 0.000085616 8 1 0.000294099 0.000125663 0.000374996 9 1 0.000121881 -0.000045256 0.000072157 10 6 -0.001435641 -0.003068911 -0.002890747 11 6 -0.000180662 0.000247003 -0.003583799 12 1 0.000027181 0.000014421 0.000135449 13 1 0.000211792 0.000115789 0.000358383 14 1 0.000115744 -0.000057860 -0.000396224 15 16 -0.002263530 -0.000188940 0.012188055 16 8 0.005188181 0.006046708 0.000707266 17 8 -0.001543869 0.002178417 -0.001629850 18 1 0.000218752 0.000198163 -0.000287607 19 1 -0.000045493 -0.000387175 -0.000495373 ------------------------------------------------------------------- Cartesian Forces: Max 0.012188055 RMS 0.002415099 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 = 0.000000391 at pt 33 Maximum DWI gradient std dev = 0.003715658 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 4.77728 # 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 2.590554 -1.133892 -0.194623 2 6 0 1.459870 -1.383956 0.583581 3 6 0 0.522677 -0.361369 0.794497 4 6 0 0.772006 0.928196 0.280243 5 6 0 1.940443 1.187441 -0.445984 6 6 0 2.833572 0.147436 -0.707780 7 1 0 -1.123050 0.022219 2.160333 8 1 0 3.284141 -1.944639 -0.415842 9 1 0 1.277803 -2.381056 0.979622 10 6 0 -0.834409 -0.635384 1.324512 11 6 0 -0.366429 1.895615 0.334000 12 1 0 2.128345 2.183821 -0.842642 13 1 0 3.713437 0.327044 -1.322747 14 1 0 -0.195487 2.828126 -0.236234 15 16 0 -1.973588 -0.289604 -0.117658 16 8 0 -1.706339 -1.307725 -1.120725 17 8 0 -1.508015 1.307880 -0.332752 18 1 0 -0.679273 2.149593 1.364041 19 1 0 -0.970475 -1.669258 1.675805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395199 0.000000 3 C 2.418940 1.403033 0.000000 4 C 2.790130 2.431300 1.410532 0.000000 5 C 2.423718 2.811234 2.438784 1.399949 0.000000 6 C 1.401495 2.428957 2.802848 2.415746 1.395645 7 H 4.546786 3.336907 2.172800 2.819002 4.187555 8 H 1.089638 2.154339 3.405488 3.879244 3.408277 9 H 2.158144 1.088212 2.164168 3.419958 3.899437 10 C 3.779769 2.524491 1.482458 2.473025 3.762599 11 C 4.266275 3.762080 2.469117 1.494932 2.536049 12 H 3.411860 3.900001 3.425841 2.162665 1.088770 13 H 2.160524 3.411770 3.890706 3.403377 2.156966 14 H 4.843691 4.599342 3.427979 2.193747 2.701489 15 S 4.642213 3.671237 2.658668 3.029794 4.196319 16 O 4.398997 3.596575 3.087423 3.619980 4.469916 17 O 4.772798 4.110230 2.860208 2.391322 3.452418 18 H 4.889016 4.203692 2.841477 2.184637 3.326385 19 H 4.057838 2.679725 2.171815 3.424997 4.597408 6 7 8 9 10 6 C 0.000000 7 H 4.888415 0.000000 8 H 2.159865 5.470698 0.000000 9 H 3.414822 3.596373 2.482574 0.000000 10 C 4.265806 1.101976 4.658909 2.761840 0.000000 11 C 3.792287 2.723523 5.351305 4.627120 2.757911 12 H 2.159259 4.925642 4.308388 4.988203 4.628432 13 H 1.088397 5.967945 2.483408 4.308947 5.349500 14 H 4.072303 3.804868 5.909260 5.548375 3.852279 15 S 4.862924 2.451508 5.520124 4.018674 1.870066 16 O 4.785270 3.588080 5.080100 3.803762 2.681695 17 O 4.509618 2.831359 5.792283 4.805347 2.641314 18 H 4.543254 2.314463 5.969872 4.950223 2.789575 19 H 4.842791 1.766109 4.748955 2.458878 1.100371 11 12 13 14 15 11 C 0.000000 12 H 2.773345 0.000000 13 H 4.674455 2.488100 0.000000 14 H 1.106330 2.486575 4.766090 0.000000 15 S 2.749934 4.844511 5.845917 3.591092 0.000000 16 O 3.764700 5.193556 5.664562 4.491132 1.454007 17 O 1.446793 3.774967 5.404229 2.010769 1.677789 18 H 1.106057 3.571182 5.462272 1.804255 3.133746 19 H 3.856634 5.549007 5.908940 4.948026 2.475114 16 17 18 19 16 O 0.000000 17 O 2.738909 0.000000 18 H 4.379723 2.067462 0.000000 19 H 2.914238 3.631336 3.842606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922252 0.8589627 0.7095914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2465555216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.691025192642E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-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=4.18D-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 0.001878393 0.000347962 0.001989359 2 6 0.000291185 -0.000839710 -0.000634413 3 6 -0.001231185 -0.001902000 -0.003556216 4 6 -0.001591642 -0.001726480 -0.003420014 5 6 -0.000128462 -0.000456416 -0.000255289 6 6 0.001539457 0.000376375 0.002083242 7 1 0.000257558 -0.000491283 0.000126513 8 1 0.000291060 0.000114098 0.000364741 9 1 0.000082472 -0.000055704 -0.000003318 10 6 -0.000386136 -0.002605563 -0.001269562 11 6 -0.000275740 -0.000083470 -0.003262397 12 1 0.000014713 -0.000016050 0.000057819 13 1 0.000230737 0.000104282 0.000364047 14 1 0.000057105 -0.000092816 -0.000385957 15 16 -0.003416468 0.000423095 0.009246363 16 8 0.004346429 0.005737851 0.000237008 17 8 -0.002162883 0.001318835 -0.001068174 18 1 0.000172483 0.000156272 -0.000272072 19 1 0.000030925 -0.000309280 -0.000341680 ------------------------------------------------------------------- Cartesian Forces: Max 0.009246363 RMS 0.002001097 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003858056 at pt 36 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26494 NET REACTION COORDINATE UP TO THIS POINT = 5.04222 # 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 2.597039 -1.132854 -0.188202 2 6 0 1.460991 -1.386697 0.581261 3 6 0 0.519360 -0.367133 0.783962 4 6 0 0.767194 0.922731 0.269557 5 6 0 1.940159 1.185742 -0.447210 6 6 0 2.839046 0.148542 -0.700881 7 1 0 -1.113514 0.006022 2.167115 8 1 0 3.296134 -1.940869 -0.401920 9 1 0 1.280592 -2.383611 0.978432 10 6 0 -0.834784 -0.643273 1.321419 11 6 0 -0.367479 1.894839 0.323452 12 1 0 2.128688 2.182836 -0.841763 13 1 0 3.723415 0.331101 -1.308523 14 1 0 -0.193940 2.824184 -0.251640 15 16 0 -1.978165 -0.288874 -0.107181 16 8 0 -1.696424 -1.293768 -1.120766 17 8 0 -1.514001 1.310473 -0.334705 18 1 0 -0.673049 2.155446 1.354105 19 1 0 -0.968660 -1.680854 1.664540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395390 0.000000 3 C 2.418301 1.402593 0.000000 4 C 2.789858 2.431455 1.410597 0.000000 5 C 2.423729 2.811547 2.438417 1.399563 0.000000 6 C 1.401208 2.428967 2.802075 2.415304 1.395755 7 H 4.540128 3.329066 2.172242 2.824561 4.189434 8 H 1.089632 2.154415 3.404914 3.878998 3.408286 9 H 2.158347 1.088176 2.164134 3.420231 3.899714 10 C 3.781012 2.524103 1.482841 2.474897 3.764791 11 C 4.268147 3.765401 2.472866 1.495119 2.534153 12 H 3.411787 3.900305 3.425676 2.162536 1.088765 13 H 2.160325 3.411843 3.889986 3.402882 2.156913 14 H 4.842699 4.600438 3.430127 2.193387 2.697613 15 S 4.653102 3.675182 2.652902 3.024387 4.200402 16 O 4.396520 3.588147 3.065344 3.593783 4.452683 17 O 4.784554 4.118774 2.863622 2.391511 3.458242 18 H 4.887239 4.206922 2.847860 2.184063 3.318722 19 H 4.055510 2.676420 2.171516 3.426050 4.597617 6 7 8 9 10 6 C 0.000000 7 H 4.885535 0.000000 8 H 2.159617 5.462172 0.000000 9 H 3.414773 3.585395 2.482701 0.000000 10 C 4.267751 1.102033 4.660272 2.760658 0.000000 11 C 3.792179 2.742861 5.353586 4.631443 2.767006 12 H 2.159354 4.929882 4.308286 4.988468 4.631243 13 H 1.088423 5.965033 2.483212 4.308968 5.351932 14 H 4.069384 3.825967 5.908378 5.550536 3.861146 15 S 4.873329 2.450920 5.534816 4.023179 1.863817 16 O 4.777766 3.583211 5.085382 3.802238 2.670174 17 O 4.520309 2.849752 5.806302 4.814596 2.649756 18 H 4.537119 2.339876 5.968068 4.955894 2.803579 19 H 4.841542 1.766102 4.746191 2.454331 1.101012 11 12 13 14 15 11 C 0.000000 12 H 2.769751 0.000000 13 H 4.673760 2.487959 0.000000 14 H 1.106584 2.480761 4.762157 0.000000 15 S 2.747427 4.849248 5.859659 3.591024 0.000000 16 O 3.744205 5.176495 5.661281 4.468821 1.454835 17 O 1.445395 3.779856 5.416458 2.010169 1.680812 18 H 1.106135 3.559819 5.454055 1.804209 3.132633 19 H 3.865942 5.550064 5.907844 4.956541 2.468947 16 17 18 19 16 O 0.000000 17 O 2.726397 0.000000 18 H 4.366848 2.067186 0.000000 19 H 2.904721 3.639012 3.860175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998793 0.8584718 0.7087731 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3112934952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.chk" B after Tr= 0.000477 -0.000236 -0.000030 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) = -0.700218969343E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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 0.001911989 0.000250767 0.001835197 2 6 0.000392269 -0.000750583 -0.000733697 3 6 -0.000758157 -0.001560319 -0.002739461 4 6 -0.001235395 -0.001503935 -0.002951513 5 6 -0.000046454 -0.000575803 -0.000441445 6 6 0.001662631 0.000317890 0.001992643 7 1 0.000245862 -0.000383796 0.000116414 8 1 0.000272960 0.000100081 0.000337396 9 1 0.000058875 -0.000061931 -0.000051910 10 6 0.000063276 -0.002047944 -0.000590259 11 6 -0.000343024 -0.000332055 -0.002969755 12 1 -0.000000306 -0.000037901 -0.000005319 13 1 0.000233239 0.000097533 0.000358916 14 1 0.000016548 -0.000117852 -0.000369817 15 16 -0.003635992 0.000556721 0.007317699 16 8 0.003456576 0.005363463 -0.000131300 17 8 -0.002496809 0.000791593 -0.000479299 18 1 0.000151448 0.000126530 -0.000254982 19 1 0.000050464 -0.000232459 -0.000239508 ------------------------------------------------------------------- Cartesian Forces: Max 0.007317699 RMS 0.001717853 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004227187 at pt 36 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.30753 # 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 2.604424 -1.131951 -0.181408 2 6 0 1.462593 -1.389466 0.578516 3 6 0 0.517066 -0.372593 0.774540 4 6 0 0.762886 0.917238 0.258907 5 6 0 1.940082 1.183489 -0.449179 6 6 0 2.845596 0.149620 -0.693364 7 1 0 -1.103453 -0.007988 2.173572 8 1 0 3.308968 -1.937223 -0.387358 9 1 0 1.282985 -2.386572 0.975528 10 6 0 -0.834089 -0.650231 1.319566 11 6 0 -0.368788 1.893245 0.312489 12 1 0 2.128450 2.180861 -0.843139 13 1 0 3.734886 0.335438 -1.292809 14 1 0 -0.193542 2.818906 -0.268455 15 16 0 -1.983359 -0.288059 -0.097519 16 8 0 -1.687607 -1.278997 -1.121777 17 8 0 -1.521508 1.312280 -0.335297 18 1 0 -0.666513 2.161121 1.343699 19 1 0 -0.966278 -1.690823 1.655552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395556 0.000000 3 C 2.418166 1.402312 0.000000 4 C 2.790039 2.431589 1.410663 0.000000 5 C 2.423698 2.811450 2.438002 1.399309 0.000000 6 C 1.400960 2.428819 2.801696 2.415313 1.395874 7 H 4.534046 3.322240 2.171706 2.829347 4.190650 8 H 1.089615 2.154542 3.404819 3.879194 3.408300 9 H 2.158420 1.088162 2.164056 3.420411 3.899602 10 C 3.782638 2.523959 1.483157 2.476345 3.766564 11 C 4.270333 3.768411 2.476339 1.495376 2.532741 12 H 3.411622 3.900218 3.425430 2.162409 1.088778 13 H 2.160182 3.411813 3.889680 3.402808 2.156901 14 H 4.842052 4.601146 3.431977 2.192990 2.694365 15 S 4.665506 3.680314 2.649483 3.020206 4.205058 16 O 4.396300 3.581475 3.046009 3.568565 4.435804 17 O 4.798048 4.127875 2.868156 2.393239 3.465857 18 H 4.885623 4.210139 2.853859 2.183392 3.311271 19 H 4.054217 2.673992 2.171225 3.426749 4.597661 6 7 8 9 10 6 C 0.000000 7 H 4.882535 0.000000 8 H 2.159460 5.454335 0.000000 9 H 3.414561 3.576039 2.482737 0.000000 10 C 4.269862 1.101980 4.662066 2.759573 0.000000 11 C 3.792655 2.760082 5.356134 4.635171 2.774883 12 H 2.159321 4.933234 4.308129 4.988367 4.633465 13 H 1.088439 5.961817 2.483191 4.308888 5.354585 14 H 4.067185 3.844836 5.907832 5.551993 3.868723 15 S 4.885223 2.451639 5.550899 4.027927 1.860140 16 O 4.772255 3.579948 5.092976 3.801293 2.661577 17 O 4.533386 2.865712 5.821983 4.823375 2.657548 18 H 4.531078 2.363185 5.966359 4.961613 2.816445 19 H 4.840973 1.766096 4.744673 2.450649 1.101450 11 12 13 14 15 11 C 0.000000 12 H 2.766658 0.000000 13 H 4.673745 2.487655 0.000000 14 H 1.106822 2.475683 4.759145 0.000000 15 S 2.744637 4.853708 5.875015 3.589692 0.000000 16 O 3.722838 5.158541 5.660308 4.444456 1.455517 17 O 1.444269 3.786097 5.431458 2.009449 1.682536 18 H 1.106251 3.548868 5.445788 1.804279 3.132040 19 H 3.873804 5.550741 5.907581 4.963524 2.464845 16 17 18 19 16 O 0.000000 17 O 2.713089 0.000000 18 H 4.353805 2.066537 0.000000 19 H 2.898875 3.645598 3.876156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079337 0.8572890 0.7076925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3496582154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.708261242142E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-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=9.11D-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=9.50D-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 0.001865861 0.000199210 0.001704444 2 6 0.000467000 -0.000654157 -0.000701994 3 6 -0.000447910 -0.001302509 -0.002176764 4 6 -0.000965027 -0.001327931 -0.002595564 5 6 0.000015185 -0.000631744 -0.000557209 6 6 0.001686698 0.000280934 0.001888284 7 1 0.000218556 -0.000284675 0.000088665 8 1 0.000249644 0.000087661 0.000308701 9 1 0.000048006 -0.000060791 -0.000071498 10 6 0.000240249 -0.001555732 -0.000345904 11 6 -0.000343384 -0.000454738 -0.002689911 12 1 -0.000009734 -0.000051483 -0.000047978 13 1 0.000224236 0.000090772 0.000345908 14 1 -0.000007199 -0.000131669 -0.000349231 15 16 -0.003425171 0.000428415 0.005959655 16 8 0.002609321 0.004924641 -0.000420042 17 8 -0.002621633 0.000505434 0.000065853 18 1 0.000145657 0.000109041 -0.000238437 19 1 0.000049645 -0.000170679 -0.000166978 ------------------------------------------------------------------- Cartesian Forces: Max 0.005959655 RMS 0.001496060 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004556705 at pt 36 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 5.57300 # 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 2.612463 -1.131098 -0.174221 2 6 0 1.464658 -1.392174 0.575730 3 6 0 0.515555 -0.377778 0.765889 4 6 0 0.759045 0.911739 0.248208 5 6 0 1.940219 1.180831 -0.451783 6 6 0 2.852946 0.150685 -0.685357 7 1 0 -1.093391 -0.019536 2.178953 8 1 0 3.322307 -1.933666 -0.372264 9 1 0 1.285317 -2.389688 0.971826 10 6 0 -0.832814 -0.656203 1.318138 11 6 0 -0.370136 1.891133 0.301267 12 1 0 2.127825 2.178116 -0.846397 13 1 0 3.747404 0.339954 -1.275988 14 1 0 -0.193931 2.812600 -0.286442 15 16 0 -1.988744 -0.287433 -0.088529 16 8 0 -1.680265 -1.263795 -1.123758 17 8 0 -1.530181 1.313634 -0.334294 18 1 0 -0.659195 2.166956 1.333010 19 1 0 -0.963756 -1.699079 1.648506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395723 0.000000 3 C 2.418330 1.402125 0.000000 4 C 2.790482 2.431702 1.410721 0.000000 5 C 2.423627 2.811102 2.437551 1.399133 0.000000 6 C 1.400736 2.428600 2.801568 2.415610 1.396004 7 H 4.528394 3.316334 2.171127 2.833119 4.190995 8 H 1.089593 2.154708 3.405001 3.879643 3.408310 9 H 2.158423 1.088159 2.163960 3.420527 3.899251 10 C 3.784520 2.524124 1.483441 2.477338 3.767894 11 C 4.272689 3.771194 2.479572 1.495686 2.531671 12 H 3.411392 3.899898 3.425124 2.162275 1.088804 13 H 2.160086 3.411752 3.889633 3.402999 2.156920 14 H 4.841611 4.601563 3.433553 2.192552 2.691580 15 S 4.678699 3.686147 2.647585 3.016910 4.210048 16 O 4.398493 3.577049 3.029425 3.544781 4.419915 17 O 4.812883 4.137463 2.873380 2.396118 3.474927 18 H 4.883918 4.213268 2.859604 2.182606 3.303768 19 H 4.053921 2.672496 2.170993 3.427134 4.597626 6 7 8 9 10 6 C 0.000000 7 H 4.879223 0.000000 8 H 2.159363 5.447108 0.000000 9 H 3.414266 3.568337 2.482712 0.000000 10 C 4.271989 1.101929 4.664161 2.758873 0.000000 11 C 3.793527 2.774789 5.358812 4.638491 2.781549 12 H 2.159215 4.935448 4.307939 4.988044 4.635079 13 H 1.088449 5.958115 2.483298 4.308768 5.357257 14 H 4.065511 3.861113 5.907481 5.552946 3.874977 15 S 4.897971 2.452529 5.567572 4.032779 1.857654 16 O 4.768957 3.577779 5.102861 3.801813 2.655220 17 O 4.548351 2.878287 5.838924 4.831932 2.664040 18 H 4.524852 2.384302 5.964513 4.967352 2.828532 19 H 4.841049 1.766082 4.744352 2.448094 1.101762 11 12 13 14 15 11 C 0.000000 12 H 2.763929 0.000000 13 H 4.674187 2.487252 0.000000 14 H 1.107047 2.471168 4.756816 0.000000 15 S 2.741894 4.857926 5.891270 3.587580 0.000000 16 O 3.701446 5.140548 5.661693 4.418969 1.456071 17 O 1.443311 3.793493 5.448646 2.008670 1.683477 18 H 1.106402 3.537997 5.437179 1.804425 3.132491 19 H 3.880343 5.551131 5.908074 4.969095 2.461836 16 17 18 19 16 O 0.000000 17 O 2.699800 0.000000 18 H 4.341468 2.065594 0.000000 19 H 2.896257 3.650859 3.890826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162692 0.8555820 0.7063883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3673978456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.715366962784E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-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=8.94D-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=6.09D-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 0.001769100 0.000174367 0.001602108 2 6 0.000513935 -0.000555381 -0.000599205 3 6 -0.000251674 -0.001098401 -0.001801199 4 6 -0.000758796 -0.001173533 -0.002322263 5 6 0.000069406 -0.000638799 -0.000620948 6 6 0.001632950 0.000251898 0.001763688 7 1 0.000189469 -0.000205365 0.000059879 8 1 0.000225761 0.000078337 0.000284764 9 1 0.000044491 -0.000054057 -0.000070222 10 6 0.000308349 -0.001179817 -0.000273830 11 6 -0.000297839 -0.000482533 -0.002426186 12 1 -0.000012280 -0.000058560 -0.000072597 13 1 0.000207626 0.000082570 0.000326468 14 1 -0.000020706 -0.000137673 -0.000326791 15 16 -0.003063593 0.000214713 0.004905499 16 8 0.001851130 0.004444274 -0.000635629 17 8 -0.002600335 0.000363463 0.000545681 18 1 0.000147707 0.000099873 -0.000224135 19 1 0.000045300 -0.000125375 -0.000115081 ------------------------------------------------------------------- Cartesian Forces: Max 0.004905499 RMS 0.001310091 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005023864 at pt 36 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 5.83855 # 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 2.620968 -1.130229 -0.166578 2 6 0 1.467155 -1.394735 0.573192 3 6 0 0.514619 -0.382697 0.757690 4 6 0 0.755621 0.906277 0.237367 5 6 0 1.940598 1.177907 -0.454924 6 6 0 2.860836 0.151729 -0.677008 7 1 0 -1.083549 -0.028860 2.183039 8 1 0 3.335988 -1.930122 -0.356531 9 1 0 1.287837 -2.392710 0.968134 10 6 0 -0.831182 -0.661358 1.316728 11 6 0 -0.371338 1.888770 0.289885 12 1 0 2.127086 2.174818 -0.851101 13 1 0 3.760561 0.344509 -1.258439 14 1 0 -0.194854 2.805519 -0.305472 15 16 0 -1.994100 -0.287122 -0.080174 16 8 0 -1.674601 -1.248493 -1.126654 17 8 0 -1.539708 1.314771 -0.331547 18 1 0 -0.650762 2.173251 1.322124 19 1 0 -0.961149 -1.705878 1.643016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395889 0.000000 3 C 2.418632 1.401994 0.000000 4 C 2.791066 2.431814 1.410770 0.000000 5 C 2.423539 2.810634 2.437075 1.399007 0.000000 6 C 1.400533 2.428353 2.801554 2.416062 1.396138 7 H 4.522959 3.311089 2.170474 2.835960 4.190537 8 H 1.089571 2.154892 3.405310 3.880228 3.408320 9 H 2.158395 1.088158 2.163863 3.420612 3.898782 10 C 3.786473 2.524489 1.483696 2.477992 3.768874 11 C 4.275115 3.773821 2.482604 1.496024 2.530833 12 H 3.411133 3.899465 3.424783 2.162146 1.088836 13 H 2.160020 3.411679 3.889697 3.403334 2.156955 14 H 4.841308 4.601789 3.434878 2.192076 2.689166 15 S 4.692244 3.692423 2.646662 3.014299 4.215282 16 O 4.403140 3.575122 3.015467 3.522721 4.405486 17 O 4.828713 4.147434 2.878905 2.399805 3.485181 18 H 4.881950 4.216278 2.865234 2.181705 3.296021 19 H 4.054326 2.671702 2.170829 3.427316 4.597576 6 7 8 9 10 6 C 0.000000 7 H 4.875516 0.000000 8 H 2.159301 5.440268 0.000000 9 H 3.413940 3.561916 2.482669 0.000000 10 C 4.274002 1.101924 4.666354 2.758503 0.000000 11 C 3.794621 2.787217 5.361535 4.641546 2.787295 12 H 2.159071 4.936636 4.307734 4.987611 4.636240 13 H 1.088453 5.953870 2.483475 4.308638 5.359790 14 H 4.064220 3.875071 5.907263 5.553560 3.880165 15 S 4.911131 2.453148 5.584413 4.037767 1.855739 16 O 4.767913 3.576438 5.115047 3.804393 2.650697 17 O 4.564735 2.887312 5.856823 4.840413 2.669065 18 H 4.518230 2.403700 5.962359 4.973074 2.840350 19 H 4.841568 1.766067 4.744877 2.446454 1.101988 11 12 13 14 15 11 C 0.000000 12 H 2.761485 0.000000 13 H 4.674895 2.486804 0.000000 14 H 1.107261 2.467164 4.755000 0.000000 15 S 2.739490 4.862062 5.907909 3.585035 0.000000 16 O 3.680692 5.123262 5.665334 4.393064 1.456514 17 O 1.442477 3.801973 5.467485 2.007895 1.683960 18 H 1.106583 3.526946 5.428017 1.804629 3.134395 19 H 3.885914 5.551361 5.909066 4.973582 2.459521 16 17 18 19 16 O 0.000000 17 O 2.687139 0.000000 18 H 4.330484 2.064423 0.000000 19 H 2.896426 3.654853 3.904734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247096 0.8534728 0.7048863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3667097191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.721680679707E-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=8.31D-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=8.41D-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=6.03D-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 0.001648257 0.000163979 0.001520270 2 6 0.000540447 -0.000456409 -0.000465964 3 6 -0.000127942 -0.000928770 -0.001540842 4 6 -0.000598552 -0.001032715 -0.002100745 5 6 0.000117529 -0.000616163 -0.000648460 6 6 0.001530020 0.000224650 0.001621071 7 1 0.000162680 -0.000147950 0.000035444 8 1 0.000202934 0.000071907 0.000265787 9 1 0.000044423 -0.000044520 -0.000057222 10 6 0.000331310 -0.000915163 -0.000270721 11 6 -0.000232201 -0.000455563 -0.002183049 12 1 -0.000010113 -0.000061077 -0.000084603 13 1 0.000186924 0.000073280 0.000301892 14 1 -0.000028934 -0.000139412 -0.000303861 15 16 -0.002676586 0.000014892 0.004034502 16 8 0.001201933 0.003950428 -0.000780059 17 8 -0.002486396 0.000297577 0.000949954 18 1 0.000152305 0.000094968 -0.000212975 19 1 0.000041961 -0.000093939 -0.000080418 ------------------------------------------------------------------- Cartesian Forces: Max 0.004034502 RMS 0.001151213 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005777606 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.10411 # 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 2.629804 -1.129294 -0.158431 2 6 0 1.470063 -1.397073 0.571110 3 6 0 0.514110 -0.387340 0.749745 4 6 0 0.752580 0.900901 0.226348 5 6 0 1.941239 1.174821 -0.458516 6 6 0 2.869045 0.152733 -0.668480 7 1 0 -1.074053 -0.036457 2.185852 8 1 0 3.349917 -1.926523 -0.340037 9 1 0 1.290709 -2.395436 0.965048 10 6 0 -0.829306 -0.665931 1.315102 11 6 0 -0.372272 1.886350 0.278412 12 1 0 2.126446 2.171133 -0.856887 13 1 0 3.774002 0.348974 -1.240558 14 1 0 -0.196165 2.797837 -0.325454 15 16 0 -1.999320 -0.287137 -0.072474 16 8 0 -1.670707 -1.233371 -1.130355 17 8 0 -1.549827 1.315837 -0.326988 18 1 0 -0.641046 2.180205 1.311070 19 1 0 -0.958409 -1.711599 1.638596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396043 0.000000 3 C 2.418976 1.401898 0.000000 4 C 2.791723 2.431938 1.410807 0.000000 5 C 2.423453 2.810120 2.436584 1.398922 0.000000 6 C 1.400350 2.428093 2.801564 2.416588 1.396271 7 H 4.517578 3.306234 2.169742 2.838112 4.189494 8 H 1.089549 2.155078 3.405659 3.880886 3.408335 9 H 2.158355 1.088156 2.163772 3.420686 3.898264 10 C 3.788331 2.524914 1.483916 2.478449 3.769617 11 C 4.277546 3.776338 2.485456 1.496366 2.530152 12 H 3.410870 3.898988 3.424423 2.162035 1.088870 13 H 2.159968 3.411591 3.889776 3.403737 2.156996 14 H 4.841112 4.601892 3.435971 2.191568 2.687077 15 S 4.705891 3.699024 2.646396 3.012256 4.220706 16 O 4.410200 3.575782 3.003992 3.502582 4.392825 17 O 4.845246 4.157667 2.884441 2.404045 3.496388 18 H 4.879619 4.219151 2.870846 2.180696 3.287921 19 H 4.055078 2.671315 2.170720 3.427401 4.597527 6 7 8 9 10 6 C 0.000000 7 H 4.871450 0.000000 8 H 2.159264 5.433596 0.000000 9 H 3.413609 3.556295 2.482633 0.000000 10 C 4.275817 1.101972 4.668456 2.758294 0.000000 11 C 3.795809 2.797858 5.364249 4.644423 2.792444 12 H 2.158909 4.937094 4.307529 4.987129 4.637126 13 H 1.088453 5.949157 2.483681 4.308506 5.362077 14 H 4.063220 3.887231 5.907156 5.553942 3.884582 15 S 4.924397 2.453364 5.601207 4.042977 1.854127 16 O 4.769062 3.575727 5.129496 3.809343 2.647679 17 O 4.582124 2.892996 5.875421 4.848871 2.672642 18 H 4.511097 2.422051 5.959795 4.978744 2.852358 19 H 4.842286 1.766058 4.745824 2.445369 1.102151 11 12 13 14 15 11 C 0.000000 12 H 2.759274 0.000000 13 H 4.675723 2.486345 0.000000 14 H 1.107464 2.463676 4.753585 0.000000 15 S 2.737600 4.866245 5.924551 3.582239 0.000000 16 O 3.661040 5.107230 5.671050 4.367239 1.456865 17 O 1.441745 3.811470 5.487494 2.007169 1.684146 18 H 1.106785 3.515555 5.418197 1.804881 3.137974 19 H 3.890872 5.551519 5.910262 4.977300 2.457712 16 17 18 19 16 O 0.000000 17 O 2.675533 0.000000 18 H 4.321257 2.063068 0.000000 19 H 2.898820 3.657685 3.918434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331010 0.8510505 0.7032078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3487371646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.chk" B after Tr= 0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000128 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) = -0.727316091418E-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=4.64D-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 0.001520647 0.000161554 0.001449045 2 6 0.000554121 -0.000360781 -0.000326298 3 6 -0.000047832 -0.000785195 -0.001345702 4 6 -0.000471966 -0.000904874 -0.001907755 5 6 0.000156547 -0.000579125 -0.000652169 6 6 0.001402016 0.000198386 0.001467222 7 1 0.000138786 -0.000109696 0.000016393 8 1 0.000181674 0.000067664 0.000250031 9 1 0.000045715 -0.000034210 -0.000039294 10 6 0.000332128 -0.000739134 -0.000297252 11 6 -0.000164655 -0.000403908 -0.001962600 12 1 -0.000005975 -0.000060768 -0.000088983 13 1 0.000164961 0.000063819 0.000273829 14 1 -0.000034526 -0.000139317 -0.000280888 15 16 -0.002316949 -0.000130231 0.003297998 16 8 0.000666753 0.003467700 -0.000860311 17 8 -0.002317359 0.000269772 0.001271829 18 1 0.000156138 0.000091536 -0.000205077 19 1 0.000039775 -0.000073191 -0.000060019 ------------------------------------------------------------------- Cartesian Forces: Max 0.003467700 RMS 0.001015615 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006839753 at pt 72 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.36969 # 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 2.638878 -1.128255 -0.149766 2 6 0 1.473371 -1.399120 0.569630 3 6 0 0.513933 -0.391699 0.741964 4 6 0 0.749897 0.895649 0.215187 5 6 0 1.942137 1.171640 -0.462490 6 6 0 2.877394 0.153686 -0.659934 7 1 0 -1.065000 -0.042905 2.187514 8 1 0 3.364023 -1.922811 -0.322729 9 1 0 1.294043 -2.397726 0.962959 10 6 0 -0.827262 -0.670158 1.313109 11 6 0 -0.372870 1.883991 0.266904 12 1 0 2.126013 2.167177 -0.863496 13 1 0 3.787429 0.353255 -1.222724 14 1 0 -0.197780 2.789663 -0.346288 15 16 0 -2.004361 -0.287425 -0.065457 16 8 0 -1.668580 -1.218655 -1.134715 17 8 0 -1.560307 1.316919 -0.320641 18 1 0 -0.630029 2.187917 1.299839 19 1 0 -0.955497 -1.716641 1.634712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396175 0.000000 3 C 2.419316 1.401827 0.000000 4 C 2.792423 2.432080 1.410829 0.000000 5 C 2.423378 2.809594 2.436084 1.398876 0.000000 6 C 1.400190 2.427820 2.801555 2.417145 1.396395 7 H 4.512159 3.301545 2.168940 2.839861 4.188140 8 H 1.089527 2.155254 3.406008 3.881588 3.408360 9 H 2.158309 1.088154 2.163691 3.420757 3.897731 10 C 3.789985 2.525284 1.484099 2.478834 3.770218 11 C 4.279937 3.778766 2.488145 1.496696 2.529569 12 H 3.410617 3.898495 3.424054 2.161952 1.088903 13 H 2.159925 3.411483 3.889824 3.404171 2.157038 14 H 4.841004 4.601908 3.436842 2.191034 2.685282 15 S 4.719509 3.705917 2.646621 3.010708 4.226269 16 O 4.419558 3.578997 2.994853 3.484473 4.382085 17 O 4.862225 4.168052 2.889805 2.408656 3.508325 18 H 4.876895 4.221888 2.876507 2.179592 3.279429 19 H 4.055871 2.671071 2.170644 3.427459 4.597467 6 7 8 9 10 6 C 0.000000 7 H 4.867143 0.000000 8 H 2.159248 5.426934 0.000000 9 H 3.413281 3.551029 2.482611 0.000000 10 C 4.277393 1.102067 4.670329 2.758084 0.000000 11 C 3.796999 2.807261 5.366915 4.647170 2.797265 12 H 2.158739 4.937174 4.307330 4.986627 4.637878 13 H 1.088451 5.944135 2.483896 4.308373 5.364065 14 H 4.062442 3.898162 5.907148 5.554157 3.888471 15 S 4.937561 2.453175 5.617848 4.048515 1.852698 16 O 4.772275 3.575459 5.146090 3.816750 2.645848 17 O 4.600154 2.895737 5.894478 4.857317 2.674878 18 H 4.503423 2.440028 5.956782 4.984342 2.864904 19 H 4.842992 1.766062 4.746823 2.444496 1.102270 11 12 13 14 15 11 C 0.000000 12 H 2.757248 0.000000 13 H 4.676562 2.485892 0.000000 14 H 1.107657 2.460692 4.752484 0.000000 15 S 2.736288 4.870515 5.940923 3.579255 0.000000 16 O 3.642775 5.092774 5.678616 4.341829 1.457138 17 O 1.441106 3.821856 5.508238 2.006518 1.684108 18 H 1.107003 3.503742 5.407702 1.805179 3.143269 19 H 3.895497 5.551647 5.911409 4.980489 2.456287 16 17 18 19 16 O 0.000000 17 O 2.665253 0.000000 18 H 4.313974 2.061556 0.000000 19 H 2.902793 3.659465 3.932384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413290 0.8483837 0.7013741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3145511346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.732368397103E-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 0.001395788 0.000163750 0.001380956 2 6 0.000560027 -0.000272563 -0.000193840 3 6 0.000006247 -0.000664734 -0.001187057 4 6 -0.000371592 -0.000791695 -0.001730091 5 6 0.000183573 -0.000537143 -0.000640825 6 6 0.001265150 0.000174468 0.001310051 7 1 0.000117684 -0.000086171 0.000002433 8 1 0.000162173 0.000064979 0.000235818 9 1 0.000047403 -0.000024320 -0.000020616 10 6 0.000320163 -0.000627559 -0.000334799 11 6 -0.000105292 -0.000346036 -0.001764680 12 1 -0.000001879 -0.000058934 -0.000089139 13 1 0.000143646 0.000055024 0.000244087 14 1 -0.000038639 -0.000138644 -0.000257936 15 16 -0.002004109 -0.000213555 0.002676249 16 8 0.000241249 0.003015414 -0.000888555 17 8 -0.002117059 0.000260037 0.001508202 18 1 0.000157465 0.000087970 -0.000199916 19 1 0.000038001 -0.000060290 -0.000050341 ------------------------------------------------------------------- Cartesian Forces: Max 0.003015414 RMS 0.000900408 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008191452 at pt 72 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.63529 # 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 2.648120 -1.127076 -0.140608 2 6 0 1.477080 -1.400836 0.568840 3 6 0 0.514028 -0.395782 0.734332 4 6 0 0.747544 0.890539 0.203961 5 6 0 1.943255 1.168403 -0.466788 6 6 0 2.885743 0.154587 -0.651511 7 1 0 -1.056465 -0.048758 2.188194 8 1 0 3.378245 -1.918933 -0.304632 9 1 0 1.297915 -2.399500 0.962092 10 6 0 -0.825112 -0.674250 1.310653 11 6 0 -0.373114 1.881751 0.255408 12 1 0 2.125799 2.163023 -0.870754 13 1 0 3.800604 0.357306 -1.205272 14 1 0 -0.199640 2.781062 -0.367852 15 16 0 -2.009215 -0.287898 -0.059131 16 8 0 -1.668145 -1.204501 -1.139580 17 8 0 -1.570936 1.318062 -0.312628 18 1 0 -0.617810 2.196398 1.288404 19 1 0 -0.952413 -1.721366 1.630865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396279 0.000000 3 C 2.419640 1.401782 0.000000 4 C 2.793150 2.432234 1.410831 0.000000 5 C 2.423314 2.809063 2.435581 1.398870 0.000000 6 C 1.400052 2.427536 2.801518 2.417717 1.396506 7 H 4.506666 3.296859 2.168084 2.841462 4.186733 8 H 1.089507 2.155413 3.406343 3.882317 3.408392 9 H 2.158255 1.088153 2.163617 3.420823 3.897191 10 C 3.791378 2.525530 1.484246 2.479230 3.770746 11 C 4.282256 3.781116 2.490692 1.497005 2.529031 12 H 3.410378 3.897994 3.423681 2.161900 1.088935 13 H 2.159888 3.411348 3.889831 3.404621 2.157077 14 H 4.840962 4.601853 3.437509 2.190480 2.683739 15 S 4.733036 3.713116 2.647258 3.009594 4.231905 16 O 4.431036 3.584646 2.987883 3.468407 4.373275 17 O 4.879418 4.178492 2.894902 2.413502 3.520753 18 H 4.873792 4.224504 2.882265 2.178412 3.270555 19 H 4.056493 2.670781 2.170574 3.427530 4.597370 6 7 8 9 10 6 C 0.000000 7 H 4.862744 0.000000 8 H 2.159251 5.420184 0.000000 9 H 3.412957 3.545761 2.482601 0.000000 10 C 4.278727 1.102199 4.671894 2.757758 0.000000 11 C 3.798125 2.815935 5.369501 4.649823 2.801961 12 H 2.158564 4.937200 4.307142 4.986114 4.638591 13 H 1.088446 5.938991 2.484110 4.308236 5.365746 14 H 4.061825 3.908375 5.907216 5.554246 3.892014 15 S 4.950488 2.452629 5.634295 4.054487 1.851398 16 O 4.777366 3.575468 5.164650 3.826560 2.644903 17 O 4.618496 2.896029 5.913763 4.865746 2.675930 18 H 4.495237 2.458203 5.953333 4.989866 2.878209 19 H 4.843540 1.766087 4.747608 2.443583 1.102358 11 12 13 14 15 11 C 0.000000 12 H 2.755344 0.000000 13 H 4.677333 2.485455 0.000000 14 H 1.107839 2.458160 4.751612 0.000000 15 S 2.735533 4.874842 5.956839 3.576085 0.000000 16 O 3.626024 5.080009 5.687774 4.317033 1.457347 17 O 1.440552 3.832925 5.529313 2.005959 1.683881 18 H 1.107230 3.491485 5.396579 1.805514 3.150172 19 H 3.899990 5.551753 5.912336 4.983311 2.455147 16 17 18 19 16 O 0.000000 17 O 2.656430 0.000000 18 H 4.308645 2.059909 0.000000 19 H 2.907711 3.660308 3.946912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493185 0.8455281 0.6994088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2654943835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.736917515896E-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=2.13D-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 0.001278034 0.000168875 0.001311687 2 6 0.000560338 -0.000194866 -0.000075972 3 6 0.000044201 -0.000566061 -0.001050223 4 6 -0.000292738 -0.000694205 -0.001562296 5 6 0.000197501 -0.000495156 -0.000620019 6 6 0.001129137 0.000154178 0.001156479 7 1 0.000099264 -0.000072948 -0.000007158 8 1 0.000144493 0.000063376 0.000222088 9 1 0.000049030 -0.000015435 -0.000003488 10 6 0.000300496 -0.000559829 -0.000372255 11 6 -0.000058339 -0.000291907 -0.001587753 12 1 0.000001125 -0.000056375 -0.000087044 13 1 0.000124000 0.000047401 0.000214340 14 1 -0.000041725 -0.000137810 -0.000235037 15 16 -0.001740712 -0.000244192 0.002158801 16 8 -0.000084999 0.002607181 -0.000878815 17 8 -0.001900788 0.000257138 0.001660928 18 1 0.000155629 0.000083476 -0.000196583 19 1 0.000036054 -0.000052839 -0.000047681 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607181 RMS 0.000802561 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009803819 at pt 72 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 6.90091 # 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 2.657479 -1.125727 -0.131004 2 6 0 1.481187 -1.402203 0.568781 3 6 0 0.514354 -0.399620 0.726868 4 6 0 0.745490 0.885567 0.192763 5 6 0 1.944538 1.165134 -0.471359 6 6 0 2.893987 0.155447 -0.643328 7 1 0 -1.048490 -0.054489 2.188072 8 1 0 3.392537 -1.914840 -0.285824 9 1 0 1.302375 -2.400729 0.962544 10 6 0 -0.822909 -0.678376 1.307690 11 6 0 -0.373017 1.879644 0.243959 12 1 0 2.125747 2.158718 -0.878545 13 1 0 3.813351 0.361124 -1.188462 14 1 0 -0.201704 2.772074 -0.390001 15 16 0 -2.013898 -0.288465 -0.053473 16 8 0 -1.669272 -1.190986 -1.144806 17 8 0 -1.581520 1.319284 -0.303148 18 1 0 -0.604571 2.205589 1.276730 19 1 0 -0.949188 -1.726070 1.626652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396353 0.000000 3 C 2.419951 1.401760 0.000000 4 C 2.793891 2.432392 1.410814 0.000000 5 C 2.423257 2.808524 2.435083 1.398904 0.000000 6 C 1.399936 2.427239 2.801463 2.418297 1.396601 7 H 4.501096 3.292066 2.167189 2.843118 4.185483 8 H 1.089486 2.155553 3.406667 3.883064 3.408426 9 H 2.158189 1.088153 2.163553 3.420880 3.896644 10 C 3.792501 2.525622 1.484362 2.479688 3.771247 11 C 4.284479 3.783398 2.493125 1.497288 2.528491 12 H 3.410152 3.897483 3.423307 2.161880 1.088965 13 H 2.159858 3.411190 3.889808 3.405083 2.157112 14 H 4.840957 4.601737 3.437990 2.189909 2.682393 15 S 4.746449 3.720649 2.648271 3.008854 4.237546 16 O 4.444415 3.592546 2.982892 3.454307 4.366287 17 O 4.896614 4.188905 2.899698 2.418474 3.533432 18 H 4.870354 4.227025 2.888157 2.177179 3.261336 19 H 4.056823 2.670337 2.170492 3.427626 4.597213 6 7 8 9 10 6 C 0.000000 7 H 4.858397 0.000000 8 H 2.159272 5.413297 0.000000 9 H 3.412637 3.540244 2.482597 0.000000 10 C 4.279842 1.102358 4.673127 2.757255 0.000000 11 C 3.799138 2.824306 5.371981 4.652408 2.806669 12 H 2.158382 4.937429 4.306966 4.985590 4.639321 13 H 1.088441 5.933903 2.484322 4.308093 5.367144 14 H 4.061307 3.918286 5.907334 5.554235 3.895338 15 S 4.963096 2.451791 5.650542 4.060987 1.850202 16 O 4.784109 3.575621 5.184952 3.838631 2.644586 17 O 4.636853 2.894400 5.933052 4.874149 2.675993 18 H 4.486603 2.477006 5.949486 4.995330 2.892384 19 H 4.843853 1.766136 4.748029 2.442486 1.102427 11 12 13 14 15 11 C 0.000000 12 H 2.753493 0.000000 13 H 4.677971 2.485035 0.000000 14 H 1.108010 2.455995 4.750883 0.000000 15 S 2.735261 4.879151 5.972185 3.572702 0.000000 16 O 3.610777 5.068884 5.698255 4.292940 1.457504 17 O 1.440072 3.844420 5.550359 2.005501 1.683492 18 H 1.107462 3.478799 5.384910 1.805879 3.158472 19 H 3.904483 5.551830 5.912954 4.985873 2.454207 16 17 18 19 16 O 0.000000 17 O 2.649065 0.000000 18 H 4.305130 2.058150 0.000000 19 H 2.913042 3.660349 3.962215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570291 0.8425305 0.6973384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2032730159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.741028873017E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=3.80D-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 0.001168519 0.000175607 0.001239549 2 6 0.000555633 -0.000129244 0.000023610 3 6 0.000071268 -0.000487069 -0.000928265 4 6 -0.000231748 -0.000612136 -0.001403102 5 6 0.000199466 -0.000455290 -0.000593152 6 6 0.000999242 0.000138135 0.001011576 7 1 0.000083433 -0.000066352 -0.000013252 8 1 0.000128542 0.000062501 0.000208347 9 1 0.000050306 -0.000007803 0.000010993 10 6 0.000276557 -0.000519858 -0.000402756 11 6 -0.000024524 -0.000245955 -0.001429637 12 1 0.000002734 -0.000053551 -0.000083729 13 1 0.000106427 0.000041114 0.000185888 14 1 -0.000043959 -0.000136761 -0.000212346 15 16 -0.001521292 -0.000237226 0.001736468 16 8 -0.000325739 0.002250397 -0.000844095 17 8 -0.001679244 0.000254545 0.001736904 18 1 0.000150667 0.000077809 -0.000194079 19 1 0.000033710 -0.000048863 -0.000048925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250397 RMS 0.000718886 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011637989 at pt 72 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.16655 # 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 2.666917 -1.124184 -0.121013 2 6 0 1.485683 -1.403226 0.569457 3 6 0 0.514880 -0.403256 0.719605 4 6 0 0.743695 0.880709 0.181683 5 6 0 1.945917 1.161845 -0.476160 6 6 0 2.902047 0.156288 -0.635465 7 1 0 -1.041078 -0.060464 2.187329 8 1 0 3.406865 -1.910488 -0.266411 9 1 0 1.307449 -2.401422 0.964321 10 6 0 -0.820693 -0.682666 1.304220 11 6 0 -0.372618 1.877652 0.232580 12 1 0 2.125767 2.154294 -0.886783 13 1 0 3.825553 0.364738 -1.172472 14 1 0 -0.203939 2.762724 -0.412585 15 16 0 -2.018429 -0.289046 -0.048428 16 8 0 -1.671802 -1.178113 -1.150278 17 8 0 -1.591890 1.320581 -0.292452 18 1 0 -0.590528 2.215386 1.264781 19 1 0 -0.945870 -1.730978 1.621791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420256 1.401764 0.000000 4 C 2.794639 2.432545 1.410775 0.000000 5 C 2.423200 2.807974 2.434598 1.398976 0.000000 6 C 1.399841 2.426934 2.801405 2.418884 1.396677 7 H 4.495462 3.287102 2.166270 2.844967 4.184538 8 H 1.089466 2.155674 3.406985 3.883818 3.408458 9 H 2.158111 1.088155 2.163496 3.420925 3.896087 10 C 3.793370 2.525560 1.484453 2.480231 3.771751 11 C 4.286586 3.785621 2.495474 1.497545 2.527904 12 H 3.409936 3.896959 3.422938 2.161888 1.088996 13 H 2.159836 3.411012 3.889772 3.405555 2.157141 14 H 4.840959 4.601561 3.438311 2.189325 2.681182 15 S 4.759747 3.728536 2.649636 3.008423 4.243122 16 O 4.459460 3.602482 2.979672 3.442019 4.360933 17 O 4.913625 4.199222 2.904196 2.423479 3.546129 18 H 4.866632 4.229477 2.894207 2.175917 3.251828 19 H 4.056821 2.669696 2.170385 3.427747 4.596983 6 7 8 9 10 6 C 0.000000 7 H 4.854213 0.000000 8 H 2.159306 5.406258 0.000000 9 H 3.412321 3.534319 2.482592 0.000000 10 C 4.280773 1.102537 4.674042 2.756563 0.000000 11 C 3.800004 2.832697 5.374336 4.654948 2.811479 12 H 2.158193 4.938038 4.306799 4.985055 4.640093 13 H 1.088435 5.929010 2.484532 4.307943 5.368301 14 H 4.060829 3.928198 5.907468 5.554148 3.898528 15 S 4.975341 2.450729 5.666604 4.068078 1.849098 16 O 4.792260 3.575831 5.206770 3.852785 2.644695 17 O 4.654966 2.891365 5.952145 4.882515 2.675277 18 H 4.477600 2.496714 5.945295 5.000751 2.907446 19 H 4.843908 1.766215 4.748034 2.441149 1.102487 11 12 13 14 15 11 C 0.000000 12 H 2.751623 0.000000 13 H 4.678431 2.484632 0.000000 14 H 1.108171 2.454095 4.750217 0.000000 15 S 2.735368 4.883350 5.986905 3.569073 0.000000 16 O 3.596926 5.059238 5.709798 4.269544 1.457622 17 O 1.439657 3.856070 5.571064 2.005147 1.682968 18 H 1.107695 3.465721 5.372790 1.806263 3.167901 19 H 3.909057 5.551867 5.913240 4.988236 2.453402 16 17 18 19 16 O 0.000000 17 O 2.643052 0.000000 18 H 4.303196 2.056302 0.000000 19 H 2.918390 3.659737 3.978380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644502 0.8394306 0.6951905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1298693102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.744754420481E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-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=9.99D-04 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 0.001066806 0.000182813 0.001164278 2 6 0.000545612 -0.000075739 0.000103759 3 6 0.000090419 -0.000424819 -0.000818003 4 6 -0.000185187 -0.000543673 -0.001252979 5 6 0.000191951 -0.000418187 -0.000562165 6 6 0.000878209 0.000125991 0.000878540 7 1 0.000070038 -0.000063654 -0.000016740 8 1 0.000114121 0.000062050 0.000194443 9 1 0.000051019 -0.000001449 0.000022439 10 6 0.000250888 -0.000495851 -0.000422813 11 6 -0.000002583 -0.000209239 -0.001287992 12 1 0.000003110 -0.000050679 -0.000079697 13 1 0.000090950 0.000036074 0.000159614 14 1 -0.000045440 -0.000135296 -0.000190111 15 16 -0.001337598 -0.000207890 0.001398417 16 8 -0.000495682 0.001946523 -0.000794610 17 8 -0.001460672 0.000248782 0.001747004 18 1 0.000143026 0.000071056 -0.000191579 19 1 0.000031014 -0.000046814 -0.000051806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946523 RMS 0.000646351 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013646776 at pt 72 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.43222 # 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 2.676405 -1.122425 -0.110700 2 6 0 1.490550 -1.403922 0.570839 3 6 0 0.515581 -0.406744 0.712572 4 6 0 0.742117 0.875938 0.170791 5 6 0 1.947329 1.158540 -0.481151 6 6 0 2.909873 0.157132 -0.627966 7 1 0 -1.034207 -0.066943 2.186130 8 1 0 3.421201 -1.905834 -0.246503 9 1 0 1.313136 -2.401611 0.967362 10 6 0 -0.818494 -0.687212 1.300273 11 6 0 -0.371965 1.875742 0.221280 12 1 0 2.125762 2.149768 -0.895406 13 1 0 3.837144 0.368192 -1.157400 14 1 0 -0.206321 2.753022 -0.435470 15 16 0 -2.022833 -0.289580 -0.043919 16 8 0 -1.675569 -1.165821 -1.155912 17 8 0 -1.601911 1.321933 -0.280804 18 1 0 -0.575908 2.225669 1.252521 19 1 0 -0.942508 -1.736243 1.616111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420565 1.401791 0.000000 4 C 2.795382 2.432684 1.410715 0.000000 5 C 2.423136 2.807409 2.434131 1.399081 0.000000 6 C 1.399763 2.426624 2.801363 2.419475 1.396733 7 H 4.489778 3.281932 2.165336 2.847094 4.183988 8 H 1.089446 2.155777 3.407305 3.884569 3.408482 9 H 2.158017 1.088158 2.163447 3.420952 3.895519 10 C 3.794019 2.525358 1.484524 2.480862 3.772274 11 C 4.288563 3.787790 2.497769 1.497778 2.527234 12 H 3.409724 3.896419 3.422576 2.161918 1.089026 13 H 2.159823 3.410822 3.889744 3.406037 2.157165 14 H 4.840937 4.601328 3.438498 2.188729 2.680050 15 S 4.772937 3.736783 2.651330 3.008236 4.248578 16 O 4.475939 3.614232 2.978015 3.431345 4.356989 17 O 4.930295 4.209382 2.908417 2.428439 3.558643 18 H 4.862678 4.231887 2.900429 2.174650 3.242084 19 H 4.056499 2.668858 2.170247 3.427885 4.596677 6 7 8 9 10 6 C 0.000000 7 H 4.850269 0.000000 8 H 2.159352 5.399063 0.000000 9 H 3.412009 3.527901 2.482580 0.000000 10 C 4.281559 1.102727 4.674674 2.755692 0.000000 11 C 3.800697 2.841342 5.376546 4.657462 2.816443 12 H 2.157997 4.939137 4.306640 4.984507 4.640916 13 H 1.088429 5.924407 2.484741 4.307789 5.369265 14 H 4.060341 3.938322 5.907585 5.554001 3.901637 15 S 4.987209 2.449503 5.682502 4.075789 1.848079 16 O 4.801585 3.576048 5.229886 3.868827 2.645088 17 O 4.672630 2.887391 5.970871 4.890827 2.673988 18 H 4.468304 2.517485 5.940814 5.006148 2.923355 19 H 4.843717 1.766321 4.747636 2.439574 1.102542 11 12 13 14 15 11 C 0.000000 12 H 2.749675 0.000000 13 H 4.678682 2.484247 0.000000 14 H 1.108322 2.452359 4.749548 0.000000 15 S 2.735748 4.887360 6.000986 3.565172 0.000000 16 O 3.584292 5.050852 5.722168 4.246770 1.457711 17 O 1.439291 3.867633 5.591186 2.004896 1.682339 18 H 1.107926 3.452299 5.360314 1.806657 3.178179 19 H 3.913759 5.551853 5.913213 4.990436 2.452679 16 17 18 19 16 O 0.000000 17 O 2.638211 0.000000 18 H 4.302558 2.054387 0.000000 19 H 2.923503 3.658625 3.995414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715927 0.8362614 0.6929914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0473613960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.748134577616E-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 0.000971766 0.000189307 0.001086370 2 6 0.000530035 -0.000033389 0.000164917 3 6 0.000103472 -0.000375715 -0.000717962 4 6 -0.000149860 -0.000486288 -0.001112680 5 6 0.000178157 -0.000383796 -0.000528197 6 6 0.000767266 0.000116968 0.000758957 7 1 0.000058841 -0.000062978 -0.000018425 8 1 0.000100970 0.000061747 0.000180385 9 1 0.000051011 0.000003712 0.000030877 10 6 0.000225264 -0.000479602 -0.000431505 11 6 0.000009610 -0.000180945 -0.001160623 12 1 0.000002620 -0.000047856 -0.000075180 13 1 0.000077426 0.000032058 0.000136005 14 1 -0.000046271 -0.000133250 -0.000168609 15 16 -0.001181542 -0.000168689 0.001132157 16 8 -0.000608724 0.001692131 -0.000737471 17 8 -0.001251522 0.000238655 0.001704423 18 1 0.000133351 0.000063489 -0.000188555 19 1 0.000028129 -0.000045560 -0.000054884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704423 RMS 0.000582379 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015793855 at pt 72 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.69791 # 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 2.685918 -1.120436 -0.100121 2 6 0 1.495762 -1.404320 0.572879 3 6 0 0.516435 -0.410130 0.705789 4 6 0 0.740718 0.871221 0.160139 5 6 0 1.948720 1.155223 -0.486297 6 6 0 2.917437 0.158003 -0.620848 7 1 0 -1.027832 -0.074096 2.184614 8 1 0 3.435525 -1.900849 -0.226205 9 1 0 1.319412 -2.401341 0.971566 10 6 0 -0.816330 -0.692070 1.295897 11 6 0 -0.371110 1.873876 0.210054 12 1 0 2.125653 2.145155 -0.904356 13 1 0 3.848102 0.371535 -1.143278 14 1 0 -0.208836 2.742975 -0.458548 15 16 0 -2.027131 -0.290028 -0.039856 16 8 0 -1.680412 -1.154015 -1.161652 17 8 0 -1.611481 1.323311 -0.268458 18 1 0 -0.560915 2.236318 1.239914 19 1 0 -0.939141 -1.741961 1.609533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420885 1.401842 0.000000 4 C 2.796111 2.432803 1.410638 0.000000 5 C 2.423060 2.806828 2.433689 1.399216 0.000000 6 C 1.399701 2.426313 2.801348 2.420067 1.396769 7 H 4.484059 3.276540 2.164395 2.849544 4.183881 8 H 1.089427 2.155866 3.407630 3.885308 3.408492 9 H 2.157908 1.088164 2.163407 3.420959 3.894938 10 C 3.794484 2.525040 1.484581 2.481577 3.772825 11 C 4.290401 3.789911 2.500035 1.497989 2.526456 12 H 3.409513 3.895864 3.422226 2.161967 1.089056 13 H 2.159821 3.410624 3.889737 3.406525 2.157184 14 H 4.840870 4.601038 3.438571 2.188125 2.678951 15 S 4.786026 3.745379 2.653326 3.008236 4.253875 16 O 4.493642 3.627580 2.977725 3.422073 4.354227 17 O 4.946501 4.219334 2.912388 2.433294 3.570817 18 H 4.858541 4.234277 2.906830 2.173397 3.232157 19 H 4.055893 2.667847 2.170076 3.428030 4.596294 6 7 8 9 10 6 C 0.000000 7 H 4.846611 0.000000 8 H 2.159405 5.391719 0.000000 9 H 3.411701 3.520953 2.482555 0.000000 10 C 4.282237 1.102925 4.675063 2.754667 0.000000 11 C 3.801205 2.850398 5.378601 4.659962 2.821587 12 H 2.157794 4.940777 4.306484 4.983947 4.641791 13 H 1.088424 5.920151 2.484949 4.307630 5.370080 14 H 4.059804 3.948791 5.907661 5.553805 3.904697 15 S 4.998703 2.448161 5.698252 4.084111 1.847137 16 O 4.811869 3.576253 5.254107 3.886565 2.645673 17 O 4.689693 2.882873 5.989095 4.899064 2.672309 18 H 4.458785 2.539386 5.936092 5.011539 2.940038 19 H 4.843310 1.766454 4.746881 2.437795 1.102597 11 12 13 14 15 11 C 0.000000 12 H 2.747604 0.000000 13 H 4.678706 2.483877 0.000000 14 H 1.108465 2.450708 4.748824 0.000000 15 S 2.736300 4.891123 6.014447 3.560984 0.000000 16 O 3.572670 5.043496 5.735165 4.224503 1.457777 17 O 1.438962 3.878912 5.610547 2.004742 1.681632 18 H 1.108152 3.438583 5.347565 1.807051 3.189047 19 H 3.918606 5.551781 5.912912 4.992490 2.452002 16 17 18 19 16 O 0.000000 17 O 2.634330 0.000000 18 H 4.302923 2.052426 0.000000 19 H 2.928247 3.657155 4.013275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784811 0.8330494 0.6907644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9577379044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.751200772270E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 0.000882270 0.000194087 0.001006555 2 6 0.000508853 -0.000000710 0.000208518 3 6 0.000111698 -0.000336294 -0.000627369 4 6 -0.000122909 -0.000437269 -0.000982810 5 6 0.000161116 -0.000351751 -0.000491888 6 6 0.000666816 0.000110040 0.000653221 7 1 0.000049552 -0.000063102 -0.000018964 8 1 0.000088842 0.000061354 0.000166246 9 1 0.000050197 0.000007807 0.000036554 10 6 0.000200776 -0.000465709 -0.000429585 11 6 0.000014373 -0.000159380 -0.001045651 12 1 0.000001676 -0.000045108 -0.000070280 13 1 0.000065655 0.000028812 0.000115237 14 1 -0.000046566 -0.000130581 -0.000148076 15 16 -0.001046418 -0.000128410 0.000924514 16 8 -0.000676942 0.001480648 -0.000677043 17 8 -0.001056562 0.000224474 0.001622974 18 1 0.000122336 0.000055440 -0.000184797 19 1 0.000025235 -0.000044347 -0.000057355 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622974 RMS 0.000524980 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018069159 at pt 72 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.96362 # 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 2.695434 -1.118213 -0.089332 2 6 0 1.501284 -1.404448 0.575516 3 6 0 0.517424 -0.413455 0.699267 4 6 0 0.739465 0.866533 0.149757 5 6 0 1.950055 1.151896 -0.491560 6 6 0 2.924729 0.158918 -0.614104 7 1 0 -1.021902 -0.082021 2.182896 8 1 0 3.449813 -1.895518 -0.205617 9 1 0 1.326234 -2.400660 0.976811 10 6 0 -0.814209 -0.697272 1.291146 11 6 0 -0.370104 1.872015 0.198888 12 1 0 2.125387 2.140466 -0.913580 13 1 0 3.858437 0.374809 -1.130084 14 1 0 -0.211478 2.732581 -0.481746 15 16 0 -2.031339 -0.290372 -0.036150 16 8 0 -1.686187 -1.142586 -1.167461 17 8 0 -1.620535 1.324687 -0.255633 18 1 0 -0.545723 2.247233 1.226926 19 1 0 -0.935795 -1.748182 1.602039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421218 1.401914 0.000000 4 C 2.796819 2.432898 1.410543 0.000000 5 C 2.422968 2.806233 2.433274 1.399374 0.000000 6 C 1.399652 2.426006 2.801369 2.420657 1.396786 7 H 4.478314 3.270925 2.163453 2.852336 4.184231 8 H 1.089409 2.155941 3.407965 3.886026 3.408485 9 H 2.157785 1.088171 2.163374 3.420945 3.894344 10 C 3.794800 2.524625 1.484628 2.482369 3.773409 11 C 4.292093 3.791986 2.502291 1.498183 2.525555 12 H 3.409300 3.895295 3.421889 2.162029 1.089087 13 H 2.159828 3.410425 3.889762 3.407018 2.157198 14 H 4.840738 4.600692 3.438551 2.187515 2.677851 15 S 4.799014 3.754294 2.655595 3.008379 4.258994 16 O 4.512378 3.642322 2.978625 3.414001 4.352441 17 O 4.962157 4.229035 2.916135 2.438000 3.582545 18 H 4.854262 4.236667 2.913411 2.172172 3.222089 19 H 4.055048 2.666693 2.169871 3.428170 4.595839 6 7 8 9 10 6 C 0.000000 7 H 4.843258 0.000000 8 H 2.159463 5.384236 0.000000 9 H 3.411397 3.513469 2.482517 0.000000 10 C 4.282837 1.103126 4.675251 2.753513 0.000000 11 C 3.801523 2.859962 5.380492 4.662454 2.826923 12 H 2.157583 4.942978 4.306330 4.983376 4.642714 13 H 1.088419 5.916269 2.485156 4.307469 5.370785 14 H 4.059193 3.959682 5.907672 5.553567 3.907725 15 S 5.009840 2.446741 5.713863 4.093006 1.846263 16 O 4.822930 3.576446 5.279256 3.905807 2.646394 17 O 4.706054 2.878126 6.006717 4.907196 2.670394 18 H 4.449099 2.562430 5.931177 5.016940 2.957417 19 H 4.842722 1.766608 4.745827 2.435859 1.102656 11 12 13 14 15 11 C 0.000000 12 H 2.745382 0.000000 13 H 4.678499 2.483522 0.000000 14 H 1.108602 2.449085 4.748014 0.000000 15 S 2.736944 4.894612 6.027323 3.556500 0.000000 16 O 3.561854 5.036961 5.748629 4.202605 1.457828 17 O 1.438658 3.889771 5.629038 2.004678 1.680877 18 H 1.108374 3.424615 5.334612 1.807440 3.200290 19 H 3.923604 5.551644 5.912381 4.994400 2.451345 16 17 18 19 16 O 0.000000 17 O 2.631193 0.000000 18 H 4.304024 2.050438 0.000000 19 H 2.932570 3.655453 4.031899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851462 0.8298159 0.6885283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8627735386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.753977968653E-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 0.000797305 0.000196272 0.000925715 2 6 0.000482498 0.000023829 0.000236435 3 6 0.000115957 -0.000303448 -0.000545763 4 6 -0.000102105 -0.000394306 -0.000863559 5 6 0.000143453 -0.000321664 -0.000453733 6 6 0.000576698 0.000104435 0.000560896 7 1 0.000041863 -0.000063268 -0.000018859 8 1 0.000077546 0.000060680 0.000152120 9 1 0.000048560 0.000010976 0.000039817 10 6 0.000177987 -0.000450839 -0.000418689 11 6 0.000013826 -0.000142637 -0.000941566 12 1 0.000000629 -0.000042417 -0.000065046 13 1 0.000055442 0.000026102 0.000097273 14 1 -0.000046457 -0.000127380 -0.000128672 15 16 -0.000927161 -0.000092329 0.000762856 16 8 -0.000710238 0.001304137 -0.000615690 17 8 -0.000878886 0.000207361 0.001515664 18 1 0.000110619 0.000047223 -0.000180354 19 1 0.000022464 -0.000042727 -0.000058845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515664 RMS 0.000472727 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020501673 at pt 72 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.22934 # 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 2.704928 -1.115759 -0.078383 2 6 0 1.507073 -1.404336 0.578681 3 6 0 0.518531 -0.416746 0.693006 4 6 0 0.738330 0.861856 0.139661 5 6 0 1.951314 1.148563 -0.496903 6 6 0 2.931751 0.159891 -0.607711 7 1 0 -1.016363 -0.090759 2.181059 8 1 0 3.464035 -1.889838 -0.184828 9 1 0 1.333539 -2.399613 0.982963 10 6 0 -0.812134 -0.702825 1.286072 11 6 0 -0.368989 1.870131 0.187757 12 1 0 2.124941 2.135711 -0.923016 13 1 0 3.868180 0.378051 -1.117763 14 1 0 -0.214248 2.721831 -0.505027 15 16 0 -2.035470 -0.290609 -0.032722 16 8 0 -1.692762 -1.131431 -1.173312 17 8 0 -1.629041 1.326031 -0.242506 18 1 0 -0.530464 2.258343 1.213519 19 1 0 -0.932483 -1.754920 1.593652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421568 1.402005 0.000000 4 C 2.797501 2.432967 1.410434 0.000000 5 C 2.422860 2.805624 2.432888 1.399552 0.000000 6 C 1.399614 2.425704 2.801429 2.421243 1.396785 7 H 4.472551 3.265092 2.162514 2.855473 4.185034 8 H 1.089391 2.156006 3.408311 3.886719 3.408460 9 H 2.157649 1.088180 2.163348 3.420908 3.893740 10 C 3.794994 2.524132 1.484668 2.483228 3.774028 11 C 4.293639 3.794016 2.504551 1.498361 2.524524 12 H 3.409083 3.894713 3.421567 2.162101 1.089119 13 H 2.159845 3.410227 3.889824 3.407513 2.157205 14 H 4.840528 4.600285 3.438447 2.186901 2.676732 15 S 4.811895 3.763484 2.658103 3.008630 4.263933 16 O 4.531975 3.658265 2.980560 3.406949 4.351459 17 O 4.977205 4.238451 2.919679 2.442531 3.593766 18 H 4.849881 4.239079 2.920176 2.170988 3.211912 19 H 4.054009 2.665429 2.169635 3.428297 4.595315 6 7 8 9 10 6 C 0.000000 7 H 4.840213 0.000000 8 H 2.159524 5.376623 0.000000 9 H 3.411098 3.505464 2.482463 0.000000 10 C 4.283383 1.103330 4.675272 2.752250 0.000000 11 C 3.801654 2.870094 5.382217 4.664940 2.832451 12 H 2.157366 4.945730 4.306175 4.982795 4.643681 13 H 1.088415 5.912763 2.485361 4.307305 5.371411 14 H 4.058496 3.971034 5.907604 5.553283 3.910726 15 S 5.020642 2.445270 5.729330 4.102406 1.845451 16 O 4.834619 3.576635 5.305171 3.926361 2.647221 17 O 4.721661 2.873385 6.023668 4.915189 2.668361 18 H 4.439292 2.586603 5.926113 5.022372 2.975420 19 H 4.841984 1.766780 4.744531 2.433809 1.102720 11 12 13 14 15 11 C 0.000000 12 H 2.742998 0.000000 13 H 4.678065 2.483180 0.000000 14 H 1.108733 2.447459 4.747102 0.000000 15 S 2.737620 4.897823 6.039661 3.551720 0.000000 16 O 3.551656 5.031076 5.762439 4.180938 1.457867 17 O 1.438368 3.900136 5.646609 2.004698 1.680095 18 H 1.108590 3.410425 5.321509 1.807821 3.211746 19 H 3.928748 5.551439 5.911658 4.996160 2.450689 16 17 18 19 16 O 0.000000 17 O 2.628608 0.000000 18 H 4.305632 2.048435 0.000000 19 H 2.936469 3.653619 4.051222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916195 0.8265778 0.6862973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7639794689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.756486739890E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-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=5.95D-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 0.000716382 0.000195527 0.000844547 2 6 0.000451325 0.000041736 0.000250827 3 6 0.000117004 -0.000275102 -0.000472710 4 6 -0.000085561 -0.000355401 -0.000754972 5 6 0.000126708 -0.000293072 -0.000414069 6 6 0.000496547 0.000099249 0.000481140 7 1 0.000035485 -0.000063033 -0.000018459 8 1 0.000066954 0.000059582 0.000138111 9 1 0.000046143 0.000013340 0.000041040 10 6 0.000157065 -0.000433152 -0.000400727 11 6 0.000009664 -0.000128965 -0.000847204 12 1 -0.000000266 -0.000039749 -0.000059524 13 1 0.000046604 0.000023753 0.000081945 14 1 -0.000046081 -0.000123834 -0.000110463 15 16 -0.000820173 -0.000062930 0.000636066 16 8 -0.000716432 0.001154700 -0.000554596 17 8 -0.000719993 0.000188741 0.001393740 18 1 0.000098730 0.000039093 -0.000175452 19 1 0.000019893 -0.000040482 -0.000059240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393740 RMS 0.000424648 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023158849 at pt 72 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.49508 # 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 2.714377 -1.113083 -0.067323 2 6 0 1.513083 -1.404009 0.582302 3 6 0 0.519739 -0.420021 0.686997 4 6 0 0.737294 0.857180 0.129855 5 6 0 1.952494 1.145230 -0.502288 6 6 0 2.938519 0.160930 -0.601632 7 1 0 -1.011166 -0.100314 2.179164 8 1 0 3.478157 -1.883823 -0.163929 9 1 0 1.341251 -2.398246 0.989884 10 6 0 -0.810106 -0.708724 1.280722 11 6 0 -0.367800 1.868200 0.176626 12 1 0 2.124320 2.130907 -0.932598 13 1 0 3.877380 0.381286 -1.106231 14 1 0 -0.217154 2.710709 -0.528396 15 16 0 -2.039532 -0.290744 -0.029501 16 8 0 -1.700023 -1.120464 -1.179183 17 8 0 -1.636991 1.327324 -0.229207 18 1 0 -0.515236 2.269612 1.199647 19 1 0 -0.929213 -1.762160 1.584419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421935 1.402114 0.000000 4 C 2.798155 2.433008 1.410312 0.000000 5 C 2.422733 2.805002 2.432529 1.399746 0.000000 6 C 1.399584 2.425407 2.801529 2.421823 1.396767 7 H 4.466774 3.259051 2.161583 2.858946 4.186268 8 H 1.089373 2.156061 3.408670 3.887382 3.408416 9 H 2.157500 1.088190 2.163330 3.420850 3.893125 10 C 3.795090 2.523572 1.484704 2.484149 3.774682 11 C 4.295041 3.796004 2.506823 1.498527 2.523366 12 H 3.408861 3.894119 3.421257 2.162182 1.089151 13 H 2.159872 3.410033 3.889925 3.408009 2.157208 14 H 4.840232 4.599812 3.438265 2.186284 2.675590 15 S 4.824658 3.772895 2.660818 3.008968 4.268703 16 O 4.552276 3.675224 2.983386 3.400760 4.351142 17 O 4.991612 4.247551 2.923034 2.446873 3.604460 18 H 4.845434 4.241542 2.927133 2.169850 3.201642 19 H 4.052814 2.664080 2.169370 3.428402 4.594725 6 7 8 9 10 6 C 0.000000 7 H 4.837466 0.000000 8 H 2.159586 5.368892 0.000000 9 H 3.410802 3.496962 2.482395 0.000000 10 C 4.283893 1.103533 4.675155 2.750893 0.000000 11 C 3.801605 2.880821 5.383776 4.667421 2.838168 12 H 2.157142 4.949008 4.306017 4.982204 4.644690 13 H 1.088411 5.909623 2.485565 4.307139 5.371982 14 H 4.057710 3.982862 5.907444 5.552948 3.913697 15 S 5.031136 2.443768 5.744638 4.112227 1.844690 16 O 4.846813 3.576831 5.331698 3.948028 2.648133 17 O 4.736503 2.868807 6.039906 4.923005 2.666292 18 H 4.429398 2.611886 5.920942 5.027867 2.993995 19 H 4.841120 1.766965 4.743041 2.431684 1.102790 11 12 13 14 15 11 C 0.000000 12 H 2.740449 0.000000 13 H 4.677414 2.482849 0.000000 14 H 1.108860 2.445824 4.746085 0.000000 15 S 2.738287 4.900780 6.051514 3.546643 0.000000 16 O 3.541913 5.025715 5.776504 4.159365 1.457899 17 O 1.438086 3.909983 5.663254 2.004796 1.679304 18 H 1.108801 3.396022 5.308289 1.808190 3.223306 19 H 3.934029 5.551163 5.910778 4.997757 2.450023 16 17 18 19 16 O 0.000000 17 O 2.626422 0.000000 18 H 4.307570 2.046427 0.000000 19 H 2.939969 3.651725 4.071192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979306 0.8233495 0.6840818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6626110380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.758744755920E-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=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 0.000639049 0.000191523 0.000763954 2 6 0.000416282 0.000054167 0.000253712 3 6 0.000115288 -0.000249496 -0.000407793 4 6 -0.000072155 -0.000319337 -0.000656649 5 6 0.000112060 -0.000265724 -0.000373395 6 6 0.000425641 0.000094222 0.000412766 7 1 0.000030170 -0.000062169 -0.000017991 8 1 0.000057000 0.000057979 0.000124328 9 1 0.000043037 0.000014996 0.000040584 10 6 0.000137970 -0.000411859 -0.000377524 11 6 0.000003147 -0.000116957 -0.000761668 12 1 -0.000000864 -0.000037067 -0.000053771 13 1 0.000038978 0.000021643 0.000069015 14 1 -0.000045579 -0.000120199 -0.000093424 15 16 -0.000722995 -0.000040804 0.000535033 16 8 -0.000701606 0.001025485 -0.000494349 17 8 -0.000580037 0.000169935 0.001266173 18 1 0.000087060 0.000031214 -0.000170430 19 1 0.000017551 -0.000037551 -0.000058571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266173 RMS 0.000380093 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026162467 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.76082 # 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 2.723753 -1.110202 -0.056197 2 6 0 1.519261 -1.403493 0.586300 3 6 0 0.521031 -0.423287 0.681225 4 6 0 0.736344 0.852503 0.120334 5 6 0 1.953607 1.141906 -0.507669 6 6 0 2.945050 0.162042 -0.595825 7 1 0 -1.006267 -0.110658 2.177249 8 1 0 3.492137 -1.877499 -0.143004 9 1 0 1.349283 -2.396600 0.997429 10 6 0 -0.808122 -0.714947 1.275138 11 6 0 -0.366568 1.866211 0.165450 12 1 0 2.123553 2.126071 -0.942248 13 1 0 3.886094 0.384535 -1.095389 14 1 0 -0.220213 2.699185 -0.551895 15 16 0 -2.043530 -0.290790 -0.026435 16 8 0 -1.707859 -1.109620 -1.185050 17 8 0 -1.644395 1.328546 -0.215816 18 1 0 -0.500098 2.281039 1.185248 19 1 0 -0.925983 -1.769870 1.574403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422319 1.402240 0.000000 4 C 2.798780 2.433023 1.410177 0.000000 5 C 2.422590 2.804368 2.432195 1.399954 0.000000 6 C 1.399562 2.425117 2.801667 2.422397 1.396734 7 H 4.460989 3.252819 2.160663 2.862739 4.187906 8 H 1.089355 2.156109 3.409040 3.888014 3.408352 9 H 2.157340 1.088201 2.163319 3.420770 3.892500 10 C 3.795105 2.522955 1.484737 2.485125 3.775374 11 C 4.296306 3.797951 2.509115 1.498684 2.522087 12 H 3.408634 3.893513 3.420960 2.162268 1.089183 13 H 2.159906 3.409842 3.890062 3.408505 2.157205 14 H 4.839842 4.599263 3.438002 2.185663 2.674428 15 S 4.837284 3.782464 2.663703 3.009379 4.273326 16 O 4.573128 3.693013 2.986970 3.395303 4.351385 17 O 5.005366 4.256307 2.926205 2.451027 3.614642 18 H 4.840962 4.244093 2.934301 2.168766 3.191279 19 H 4.051492 2.662667 2.169078 3.428482 4.594072 6 7 8 9 10 6 C 0.000000 7 H 4.834999 0.000000 8 H 2.159648 5.361058 0.000000 9 H 3.410510 3.487997 2.482312 0.000000 10 C 4.284380 1.103736 4.674920 2.749450 0.000000 11 C 3.801388 2.892155 5.385176 4.669892 2.844073 12 H 2.156914 4.952776 4.305855 4.981605 4.645740 13 H 1.088407 5.906825 2.485767 4.306972 5.372515 14 H 4.056836 3.995163 5.907179 5.552544 3.916629 15 S 5.041349 2.442250 5.759761 4.122368 1.843972 16 O 4.859411 3.577040 5.358680 3.970599 2.649116 17 O 4.750595 2.864486 6.055410 4.930598 2.664237 18 H 4.419436 2.638274 5.915711 5.033468 3.013120 19 H 4.840152 1.767159 4.741398 2.429511 1.102866 11 12 13 14 15 11 C 0.000000 12 H 2.737741 0.000000 13 H 4.676561 2.482529 0.000000 14 H 1.108985 2.444192 4.744971 0.000000 15 S 2.738919 4.903521 6.062935 3.541263 0.000000 16 O 3.532490 5.020794 5.790756 4.137749 1.457926 17 O 1.437807 3.919335 5.679007 2.004967 1.678519 18 H 1.109008 3.381390 5.294971 1.808548 3.234913 19 H 3.939439 5.550816 5.909766 4.999170 2.449341 16 17 18 19 16 O 0.000000 17 O 2.624519 0.000000 18 H 4.309707 2.044417 0.000000 19 H 2.943101 3.649820 4.091783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041054 0.8201436 0.6818885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5597123221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.760767785002E-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 0.000565220 0.000184336 0.000684693 2 6 0.000378236 0.000062110 0.000247124 3 6 0.000111257 -0.000225667 -0.000350476 4 6 -0.000061051 -0.000285221 -0.000568096 5 6 0.000099857 -0.000239412 -0.000332209 6 6 0.000363207 0.000089092 0.000354515 7 1 0.000025715 -0.000060589 -0.000017582 8 1 0.000047664 0.000055830 0.000110882 9 1 0.000039365 0.000016021 0.000038789 10 6 0.000120551 -0.000386893 -0.000350648 11 6 -0.000004907 -0.000105604 -0.000684237 12 1 -0.000001105 -0.000034336 -0.000047868 13 1 0.000032407 0.000019699 0.000058213 14 1 -0.000045083 -0.000116770 -0.000077434 15 16 -0.000633992 -0.000025443 0.000452770 16 8 -0.000670532 0.000911156 -0.000435364 17 8 -0.000458111 0.000152031 0.001139548 18 1 0.000075867 0.000023643 -0.000165679 19 1 0.000015435 -0.000033983 -0.000056940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139548 RMS 0.000338635 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029692176 at pt 71 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.02657 # 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 2.733025 -1.107138 -0.045053 2 6 0 1.525550 -1.402813 0.590594 3 6 0 0.522388 -0.426546 0.675668 4 6 0 0.735469 0.847830 0.111085 5 6 0 1.954672 1.138603 -0.513001 6 6 0 2.951370 0.163227 -0.590239 7 1 0 -1.001629 -0.121742 2.175339 8 1 0 3.505925 -1.870906 -0.122140 9 1 0 1.357538 -2.394716 1.005453 10 6 0 -0.806182 -0.721467 1.269355 11 6 0 -0.365316 1.864157 0.154173 12 1 0 2.122686 2.121227 -0.951878 13 1 0 3.894385 0.387811 -1.085122 14 1 0 -0.223449 2.687209 -0.575610 15 16 0 -2.047467 -0.290764 -0.023479 16 8 0 -1.716169 -1.098853 -1.190891 17 8 0 -1.651281 1.329688 -0.202374 18 1 0 -0.485079 2.292664 1.170239 19 1 0 -0.922789 -1.778005 1.563674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.422718 1.402380 0.000000 4 C 2.799378 2.433013 1.410032 0.000000 5 C 2.422430 2.803723 2.431884 1.400175 0.000000 6 C 1.399547 2.424832 2.801840 2.422964 1.396686 7 H 4.455198 3.246412 2.159756 2.866832 4.189911 8 H 1.089337 2.156150 3.409423 3.888618 3.408270 9 H 2.157170 1.088213 2.163314 3.420668 3.891865 10 C 3.795050 2.522286 1.484770 2.486156 3.776105 11 C 4.297442 3.799859 2.511432 1.498834 2.520693 12 H 3.408400 3.892897 3.420673 2.162360 1.089216 13 H 2.159948 3.409653 3.890234 3.409000 2.157197 14 H 4.839350 4.598620 3.437650 2.185037 2.673259 15 S 4.849747 3.792122 2.666721 3.009856 4.277831 16 O 4.594382 3.711445 2.991183 3.390464 4.352106 17 O 5.018467 4.264694 2.929189 2.454998 3.624348 18 H 4.836506 4.246783 2.941716 2.167738 3.180808 19 H 4.050067 2.661206 2.168763 3.428534 4.593361 6 7 8 9 10 6 C 0.000000 7 H 4.832787 0.000000 8 H 2.159709 5.353132 0.000000 9 H 3.410221 3.478608 2.482218 0.000000 10 C 4.284854 1.103936 4.674584 2.747926 0.000000 11 C 3.801015 2.904101 5.386422 4.672355 2.850166 12 H 2.156679 4.956989 4.305687 4.980997 4.646832 13 H 1.088404 5.904338 2.485968 4.306803 5.373024 14 H 4.055882 4.007928 5.906799 5.552049 3.919508 15 S 5.051307 2.440727 5.774664 4.132720 1.843289 16 O 4.872325 3.577265 5.385959 3.993853 2.650153 17 O 4.763976 2.860457 6.070173 4.937917 2.662220 18 H 4.409418 2.665784 5.910471 5.039239 3.032806 19 H 4.839094 1.767359 4.739631 2.427311 1.102948 11 12 13 14 15 11 C 0.000000 12 H 2.734883 0.000000 13 H 4.675521 2.482217 0.000000 14 H 1.109109 2.442593 4.743774 0.000000 15 S 2.739503 4.906098 6.073973 3.535564 0.000000 16 O 3.523270 5.016259 5.805142 4.115951 1.457950 17 O 1.437529 3.928246 5.693925 2.005211 1.677746 18 H 1.109212 3.366483 5.281555 1.808896 3.246555 19 H 3.944973 5.550399 5.908642 5.000375 2.448641 16 17 18 19 16 O 0.000000 17 O 2.622821 0.000000 18 H 4.311950 2.042405 0.000000 19 H 2.945901 3.647928 4.112995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101664 0.8169720 0.6797224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4561771854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.762570386837E-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 0.000494951 0.000174199 0.000607536 2 6 0.000338221 0.000066349 0.000233008 3 6 0.000105296 -0.000203050 -0.000300140 4 6 -0.000051757 -0.000252566 -0.000488667 5 6 0.000090046 -0.000214058 -0.000291098 6 6 0.000308386 0.000083815 0.000305077 7 1 0.000021959 -0.000058304 -0.000017287 8 1 0.000038960 0.000053143 0.000097885 9 1 0.000035275 0.000016475 0.000035973 10 6 0.000104653 -0.000358664 -0.000321360 11 6 -0.000014033 -0.000094273 -0.000614272 12 1 -0.000001003 -0.000031535 -0.000041916 13 1 0.000026744 0.000017883 0.000049260 14 1 -0.000044725 -0.000113852 -0.000062285 15 16 -0.000552125 -0.000015812 0.000384236 16 8 -0.000627069 0.000807984 -0.000378109 17 8 -0.000352593 0.000135817 0.001018248 18 1 0.000065286 0.000016340 -0.000161606 19 1 0.000013527 -0.000029890 -0.000054483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018248 RMS 0.000300010 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034020861 at pt 95 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.29233 # 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 2.742162 -1.103921 -0.033936 2 6 0 1.531892 -1.401993 0.595102 3 6 0 0.523790 -0.429791 0.670300 4 6 0 0.734661 0.843169 0.102093 5 6 0 1.955715 1.135337 -0.518231 6 6 0 2.957503 0.164488 -0.584818 7 1 0 -0.997218 -0.133502 2.173446 8 1 0 3.519467 -1.864091 -0.101423 9 1 0 1.365913 -2.392637 1.013804 10 6 0 -0.804286 -0.728248 1.263408 11 6 0 -0.364063 1.862038 0.142725 12 1 0 2.121776 2.116405 -0.961393 13 1 0 3.902317 0.391126 -1.075308 14 1 0 -0.226897 2.674715 -0.599664 15 16 0 -2.051342 -0.290682 -0.020602 16 8 0 -1.724849 -1.088136 -1.196680 17 8 0 -1.657682 1.330741 -0.188885 18 1 0 -0.470186 2.304559 1.154511 19 1 0 -0.919627 -1.786510 1.552310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396169 0.000000 3 C 2.423133 1.402534 0.000000 4 C 2.799951 2.432979 1.409877 0.000000 5 C 2.422254 2.803066 2.431592 1.400406 0.000000 6 C 1.399537 2.424550 2.802043 2.423527 1.396624 7 H 4.449405 3.239851 2.158865 2.871200 4.192242 8 H 1.089319 2.156185 3.409817 3.889193 3.408169 9 H 2.156991 1.088226 2.163315 3.420547 3.891221 10 C 3.794934 2.521566 1.484803 2.487240 3.776876 11 C 4.298459 3.801735 2.513781 1.498979 2.519192 12 H 3.408160 3.892270 3.420394 2.162457 1.089249 13 H 2.159995 3.409466 3.890436 3.409496 2.157184 14 H 4.838745 4.597864 3.437193 2.184403 2.672099 15 S 4.862017 3.801798 2.669832 3.010396 4.282250 16 O 4.615887 3.730328 2.995899 3.386139 4.353238 17 O 5.030925 4.272686 2.931977 2.458800 3.633633 18 H 4.832114 4.249681 2.949427 2.166772 3.170196 19 H 4.048556 2.659708 2.168428 3.428558 4.592594 6 7 8 9 10 6 C 0.000000 7 H 4.830800 0.000000 8 H 2.159771 5.345129 0.000000 9 H 3.409932 3.468840 2.482113 0.000000 10 C 4.285321 1.104135 4.674157 2.746317 0.000000 11 C 3.800499 2.916658 5.387527 4.674811 2.856450 12 H 2.156438 4.961594 4.305512 4.980380 4.647970 13 H 1.088402 5.902125 2.486168 4.306631 5.373518 14 H 4.054857 4.021146 5.906289 5.551431 3.922317 15 S 5.061032 2.439207 5.789305 4.143168 1.842632 16 O 4.885475 3.577502 5.413367 4.017558 2.651223 17 O 4.776697 2.856716 6.084198 4.944909 2.660239 18 H 4.399343 2.694463 5.905281 5.045266 3.053097 19 H 4.837959 1.767560 4.737764 2.425093 1.103035 11 12 13 14 15 11 C 0.000000 12 H 2.731881 0.000000 13 H 4.674310 2.481912 0.000000 14 H 1.109234 2.441070 4.742512 0.000000 15 S 2.740034 4.908570 6.084679 3.529517 0.000000 16 O 3.514153 5.012082 5.819617 4.093817 1.457974 17 O 1.437251 3.936792 5.708082 2.005530 1.676991 18 H 1.109414 3.351227 5.268026 1.809236 3.258254 19 H 3.950631 5.549917 5.907420 5.001339 2.447924 16 17 18 19 16 O 0.000000 17 O 2.621283 0.000000 18 H 4.314239 2.040387 0.000000 19 H 2.948398 3.646058 4.134863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161323 0.8138467 0.6775871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3528145009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.764166454859E-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=8.89D-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 0.000428460 0.000161503 0.000533245 2 6 0.000297331 0.000067538 0.000213261 3 6 0.000097792 -0.000181395 -0.000256089 4 6 -0.000043987 -0.000221146 -0.000417667 5 6 0.000082267 -0.000189682 -0.000250707 6 6 0.000260320 0.000078434 0.000263150 7 1 0.000018777 -0.000055386 -0.000017110 8 1 0.000030929 0.000049949 0.000085449 9 1 0.000030929 0.000016416 0.000032433 10 6 0.000090144 -0.000327888 -0.000290668 11 6 -0.000024008 -0.000082644 -0.000551145 12 1 -0.000000618 -0.000028659 -0.000036030 13 1 0.000021851 0.000016177 0.000041879 14 1 -0.000044617 -0.000111748 -0.000047681 15 16 -0.000476779 -0.000010722 0.000326000 16 8 -0.000574485 0.000713676 -0.000323202 17 8 -0.000261460 0.000121836 0.000904830 18 1 0.000055354 0.000009165 -0.000158600 19 1 0.000011801 -0.000025424 -0.000051348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904830 RMS 0.000264082 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039479006 at pt 72 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.55808 # 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 2.751126 -1.100581 -0.022895 2 6 0 1.538223 -1.401059 0.599736 3 6 0 0.525216 -0.433014 0.665096 4 6 0 0.733914 0.838533 0.093343 5 6 0 1.956765 1.132126 -0.523306 6 6 0 2.963472 0.165826 -0.579506 7 1 0 -0.993006 -0.145863 2.171575 8 1 0 3.532703 -1.857115 -0.080946 9 1 0 1.374302 -2.390407 1.022333 10 6 0 -0.802435 -0.735253 1.257326 11 6 0 -0.362830 1.859856 0.131022 12 1 0 2.120888 2.111639 -0.970690 13 1 0 3.909952 0.394491 -1.065821 14 1 0 -0.230602 2.661611 -0.624216 15 16 0 -2.055151 -0.290563 -0.017778 16 8 0 -1.733793 -1.077450 -1.202389 17 8 0 -1.663635 1.331700 -0.175326 18 1 0 -0.455412 2.316829 1.137921 19 1 0 -0.916492 -1.795326 1.540391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396098 0.000000 3 C 2.423561 1.402700 0.000000 4 C 2.800503 2.432925 1.409712 0.000000 5 C 2.422065 2.802397 2.431315 1.400649 0.000000 6 C 1.399533 2.424268 2.802273 2.424086 1.396550 7 H 4.443614 3.233158 2.157993 2.875819 4.194853 8 H 1.089301 2.156215 3.410222 3.889745 3.408052 9 H 2.156802 1.088240 2.163320 3.420405 3.890566 10 C 3.794763 2.520794 1.484838 2.488378 3.777690 11 C 4.299371 3.803586 2.516170 1.499122 2.517589 12 H 3.407913 3.891630 3.420120 2.162559 1.089281 13 H 2.160049 3.409278 3.890664 3.409993 2.157166 14 H 4.838013 4.596965 3.436609 2.183756 2.670970 15 S 4.874059 3.811413 2.672996 3.010995 4.286616 16 O 4.637482 3.749463 3.000987 3.382232 4.354722 17 O 5.042751 4.280256 2.934552 2.462445 3.642557 18 H 4.827843 4.252872 2.957504 2.165871 3.159399 19 H 4.046969 2.658177 2.168078 3.428557 4.591779 6 7 8 9 10 6 C 0.000000 7 H 4.829008 0.000000 8 H 2.159832 5.337065 0.000000 9 H 3.409645 3.458739 2.481999 0.000000 10 C 4.285785 1.104332 4.673646 2.744620 0.000000 11 C 3.799851 2.929828 5.388504 4.677264 2.862937 12 H 2.156191 4.966536 4.305330 4.979754 4.649157 13 H 1.088399 5.900144 2.486367 4.306456 5.374004 14 H 4.053769 4.034801 5.905631 5.550650 3.925032 15 S 5.070543 2.437695 5.803635 4.153591 1.841993 16 O 4.898777 3.577744 5.440725 4.041472 2.652305 17 O 4.788815 2.853223 6.097489 4.951518 2.658280 18 H 4.389207 2.724390 5.900212 5.051662 3.074067 19 H 4.836756 1.767760 4.735809 2.422858 1.103127 11 12 13 14 15 11 C 0.000000 12 H 2.728739 0.000000 13 H 4.672942 2.481612 0.000000 14 H 1.109360 2.439675 4.741205 0.000000 15 S 2.740511 4.911000 6.095092 3.523078 0.000000 16 O 3.505038 5.008247 5.834134 4.071172 1.458000 17 O 1.436974 3.945063 5.721557 2.005929 1.676259 18 H 1.109614 3.335516 5.254357 1.809570 3.270062 19 H 3.956415 5.549377 5.906115 5.002025 2.447192 16 17 18 19 16 O 0.000000 17 O 2.619883 0.000000 18 H 4.316531 2.038357 0.000000 19 H 2.950622 3.644201 4.157451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220184 0.8107804 0.6754861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2504097598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.765569697189E-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=9.70D-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 0.000366106 0.000146799 0.000462563 2 6 0.000256663 0.000066273 0.000189742 3 6 0.000089157 -0.000160703 -0.000217598 4 6 -0.000037558 -0.000190888 -0.000354442 5 6 0.000075949 -0.000166381 -0.000211727 6 6 0.000218227 0.000072985 0.000227499 7 1 0.000016073 -0.000051946 -0.000017024 8 1 0.000023633 0.000046311 0.000073688 9 1 0.000026499 0.000015900 0.000028451 10 6 0.000076936 -0.000295460 -0.000259402 11 6 -0.000034771 -0.000070631 -0.000494189 12 1 -0.000000037 -0.000025720 -0.000030338 13 1 0.000017607 0.000014577 0.000035803 14 1 -0.000044857 -0.000110744 -0.000033259 15 16 -0.000407628 -0.000009013 0.000275787 16 8 -0.000515724 0.000627074 -0.000271351 17 8 -0.000182542 0.000110426 0.000800498 18 1 0.000046037 0.000001900 -0.000157015 19 1 0.000010231 -0.000020756 -0.000047687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800498 RMS 0.000230836 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 = 0.000000058 at pt 43 Maximum DWI gradient std dev = 0.046648086 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.82385 # 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 2.759877 -1.097155 -0.011981 2 6 0 1.544481 -1.400039 0.604414 3 6 0 0.526644 -0.436202 0.660030 4 6 0 0.733221 0.833937 0.084820 5 6 0 1.957851 1.128992 -0.528167 6 6 0 2.969297 0.167240 -0.574248 7 1 0 -0.988968 -0.158742 2.169730 8 1 0 3.545567 -1.850044 -0.060806 9 1 0 1.382596 -2.388073 1.030889 10 6 0 -0.800631 -0.742441 1.251143 11 6 0 -0.361637 1.857615 0.118971 12 1 0 2.120089 2.106969 -0.979656 13 1 0 3.917345 0.397913 -1.056538 14 1 0 -0.234620 2.647778 -0.649452 15 16 0 -2.058891 -0.290426 -0.014986 16 8 0 -1.742889 -1.066783 -1.207994 17 8 0 -1.669179 1.332562 -0.161653 18 1 0 -0.440743 2.329600 1.120299 19 1 0 -0.913381 -1.804389 1.528009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396019 0.000000 3 C 2.424002 1.402878 0.000000 4 C 2.801039 2.432852 1.409537 0.000000 5 C 2.421863 2.801716 2.431049 1.400904 0.000000 6 C 1.399534 2.423986 2.802524 2.424643 1.396464 7 H 4.437828 3.226359 2.157141 2.880659 4.197696 8 H 1.089281 2.156239 3.410638 3.890276 3.407920 9 H 2.156606 1.088255 2.163328 3.420246 3.889900 10 C 3.794538 2.519969 1.484875 2.489574 3.778549 11 C 4.300193 3.805424 2.518608 1.499265 2.515891 12 H 3.407659 3.890978 3.419848 2.162666 1.089313 13 H 2.160107 3.409088 3.890914 3.410493 2.157143 14 H 4.837138 4.595889 3.435869 2.183092 2.669897 15 S 4.885831 3.820888 2.676170 3.011651 4.290958 16 O 4.658999 3.768645 3.006314 3.378643 4.356498 17 O 5.053955 4.287374 2.936891 2.465949 3.651182 18 H 4.823761 4.256460 2.966032 2.165044 3.148358 19 H 4.045314 2.656616 2.167716 3.428535 4.590921 6 7 8 9 10 6 C 0.000000 7 H 4.827375 0.000000 8 H 2.159894 5.328958 0.000000 9 H 3.409356 3.448360 2.481878 0.000000 10 C 4.286249 1.104526 4.673053 2.742826 0.000000 11 C 3.799085 2.943613 5.389368 4.679723 2.869638 12 H 2.155936 4.971752 4.305139 4.979116 4.650399 13 H 1.088397 5.898354 2.486566 4.306277 5.374486 14 H 4.052630 4.048874 5.904804 5.549660 3.927622 15 S 5.079853 2.436199 5.817599 4.163870 1.841363 16 O 4.912143 3.577982 5.467843 4.065349 2.653375 17 O 4.800383 2.849917 6.110051 4.957682 2.656314 18 H 4.379003 2.755668 5.895345 5.058557 3.095816 19 H 4.835493 1.767957 4.733776 2.420604 1.103223 11 12 13 14 15 11 C 0.000000 12 H 2.725458 0.000000 13 H 4.671428 2.481313 0.000000 14 H 1.109488 2.438475 4.739876 0.000000 15 S 2.740930 4.913447 6.105247 3.516184 0.000000 16 O 3.495826 5.004742 5.848635 4.047815 1.458031 17 O 1.436697 3.953150 5.734426 2.006415 1.675552 18 H 1.109813 3.319222 5.240512 1.809901 3.282043 19 H 3.962333 5.548788 5.904738 5.002384 2.446449 16 17 18 19 16 O 0.000000 17 O 2.618610 0.000000 18 H 4.318790 2.036306 0.000000 19 H 2.952602 3.642341 4.180846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278362 0.8077868 0.6734241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1497804891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.766794083293E-01 A.U. after 14 cycles NFock= 13 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=9.32D-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=5.50D-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 0.000308299 0.000130658 0.000396323 2 6 0.000217426 0.000063083 0.000164218 3 6 0.000079752 -0.000140988 -0.000183996 4 6 -0.000032418 -0.000161917 -0.000298352 5 6 0.000070577 -0.000144356 -0.000174925 6 6 0.000181380 0.000067617 0.000196948 7 1 0.000013769 -0.000048121 -0.000016988 8 1 0.000017148 0.000042312 0.000062721 9 1 0.000022156 0.000014995 0.000024295 10 6 0.000064983 -0.000262381 -0.000228306 11 6 -0.000046288 -0.000058298 -0.000442716 12 1 0.000000637 -0.000022753 -0.000024969 13 1 0.000013906 0.000013078 0.000030786 14 1 -0.000045522 -0.000111096 -0.000018588 15 16 -0.000344593 -0.000009638 0.000232172 16 8 -0.000453539 0.000547770 -0.000223369 17 8 -0.000113727 0.000101846 0.000705571 18 1 0.000037256 -0.000005741 -0.000157163 19 1 0.000008797 -0.000016067 -0.000043661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705571 RMS 0.000200368 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056212007 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.08961 # 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 2.768371 -1.093685 -0.001249 2 6 0 1.550602 -1.398959 0.609054 3 6 0 0.528048 -0.439343 0.655082 4 6 0 0.732575 0.829398 0.076516 5 6 0 1.959000 1.125958 -0.532755 6 6 0 2.974992 0.168729 -0.568993 7 1 0 -0.985084 -0.172048 2.167916 8 1 0 3.557989 -1.842954 -0.041109 9 1 0 1.390691 -2.385684 1.039329 10 6 0 -0.798878 -0.749769 1.244895 11 6 0 -0.360508 1.855317 0.106472 12 1 0 2.119441 2.102441 -0.988179 13 1 0 3.924543 0.401400 -1.047346 14 1 0 -0.239019 2.633077 -0.675569 15 16 0 -2.062552 -0.290287 -0.012210 16 8 0 -1.752017 -1.056122 -1.213472 17 8 0 -1.674348 1.333325 -0.147814 18 1 0 -0.426168 2.343009 1.101444 19 1 0 -0.910291 -1.813632 1.515262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395931 0.000000 3 C 2.424455 1.403067 0.000000 4 C 2.801564 2.432764 1.409352 0.000000 5 C 2.421651 2.801021 2.430791 1.401170 0.000000 6 C 1.399540 2.423701 2.802793 2.425201 1.396367 7 H 4.432056 3.219482 2.156312 2.885689 4.200722 8 H 1.089261 2.156258 3.411063 3.890793 3.407773 9 H 2.156402 1.088271 2.163340 3.420070 3.889222 10 C 3.794262 2.519087 1.484916 2.490828 3.779455 11 C 4.300942 3.807261 2.521105 1.499412 2.514099 12 H 3.407398 3.890313 3.419577 2.162779 1.089345 13 H 2.160169 3.408893 3.891181 3.410998 2.157115 14 H 4.836099 4.594596 3.434936 2.182403 2.668912 15 S 4.897284 3.830145 2.679311 3.012358 4.295300 16 O 4.680257 3.787668 3.011745 3.375270 4.358497 17 O 5.064544 4.294010 2.938970 2.469320 3.659562 18 H 4.819946 4.260562 2.975105 2.164297 3.137012 19 H 4.043598 2.655026 2.167348 3.428499 4.590031 6 7 8 9 10 6 C 0.000000 7 H 4.825868 0.000000 8 H 2.159957 5.320830 0.000000 9 H 3.409067 3.437761 2.481751 0.000000 10 C 4.286715 1.104718 4.672382 2.740928 0.000000 11 C 3.798209 2.958015 5.390140 4.682201 2.876568 12 H 2.155673 4.977179 4.304939 4.978467 4.651700 13 H 1.088395 5.896710 2.486764 4.306095 5.374966 14 H 4.051449 4.063341 5.903783 5.548404 3.930046 15 S 5.088964 2.434721 5.831132 4.173884 1.840736 16 O 4.925467 3.578206 5.494516 4.088944 2.654410 17 O 4.811449 2.846724 6.121886 4.963345 2.654310 18 H 4.368724 2.788415 5.890774 5.066100 3.118456 19 H 4.834180 1.768148 4.731668 2.418320 1.103320 11 12 13 14 15 11 C 0.000000 12 H 2.722036 0.000000 13 H 4.669778 2.481014 0.000000 14 H 1.109621 2.437547 4.738549 0.000000 15 S 2.741287 4.915967 6.115165 3.508757 0.000000 16 O 3.486405 5.001546 5.863045 4.023517 1.458068 17 O 1.436423 3.961135 5.746757 2.007000 1.674876 18 H 1.110011 3.302200 5.226455 1.810232 3.294273 19 H 3.968392 5.548164 5.903299 5.002356 2.445702 16 17 18 19 16 O 0.000000 17 O 2.617463 0.000000 18 H 4.320973 2.034223 0.000000 19 H 2.954372 3.640459 4.205150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335933 0.8048813 0.6714074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0518134360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.767854238570E-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=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-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=2.16D-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 0.000255618 0.000113861 0.000335302 2 6 0.000180639 0.000058529 0.000138406 3 6 0.000070015 -0.000122496 -0.000154676 4 6 -0.000028472 -0.000134323 -0.000248968 5 6 0.000065502 -0.000123820 -0.000141037 6 6 0.000149257 0.000062300 0.000170502 7 1 0.000011804 -0.000044066 -0.000016954 8 1 0.000011557 0.000038058 0.000052671 9 1 0.000018062 0.000013786 0.000020209 10 6 0.000054264 -0.000229686 -0.000198117 11 6 -0.000058515 -0.000045798 -0.000396040 12 1 0.000001302 -0.000019808 -0.000020052 13 1 0.000010665 0.000011676 0.000026608 14 1 -0.000046648 -0.000113010 -0.000003218 15 16 -0.000287707 -0.000011688 0.000194137 16 8 -0.000390633 0.000475889 -0.000179939 17 8 -0.000053107 0.000096220 0.000619888 18 1 0.000028912 -0.000014089 -0.000159284 19 1 0.000007484 -0.000011537 -0.000039439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619888 RMS 0.000172879 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069177789 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.35537 # 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 2.776563 -1.090212 0.009244 2 6 0 1.556526 -1.397848 0.613582 3 6 0 0.529407 -0.442422 0.650241 4 6 0 0.731966 0.824934 0.068427 5 6 0 1.960228 1.123048 -0.537011 6 6 0 2.980560 0.170290 -0.563699 7 1 0 -0.981341 -0.185681 2.166137 8 1 0 3.569898 -1.835925 -0.021968 9 1 0 1.398489 -2.383288 1.047522 10 6 0 -0.797183 -0.757191 1.238623 11 6 0 -0.359474 1.852957 0.093426 12 1 0 2.118997 2.098099 -0.996150 13 1 0 3.931574 0.404955 -1.038153 14 1 0 -0.243877 2.617348 -0.702756 15 16 0 -2.066125 -0.290166 -0.009437 16 8 0 -1.761049 -1.045454 -1.218805 17 8 0 -1.679167 1.333987 -0.133755 18 1 0 -0.411688 2.357189 1.081145 19 1 0 -0.907225 -1.822987 1.502257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395835 0.000000 3 C 2.424916 1.403266 0.000000 4 C 2.802082 2.432664 1.409159 0.000000 5 C 2.421429 2.800313 2.430538 1.401448 0.000000 6 C 1.399551 2.423411 2.803073 2.425762 1.396258 7 H 4.426309 3.212560 2.155509 2.890874 4.203881 8 H 1.089240 2.156271 3.411496 3.891298 3.407613 9 H 2.156190 1.088289 2.163353 3.419879 3.888533 10 C 3.793934 2.518146 1.484962 2.492142 3.780408 11 C 4.301634 3.809114 2.523671 1.499565 2.512217 12 H 3.407131 3.889634 3.419305 2.162898 1.089376 13 H 2.160235 3.408691 3.891460 3.411509 2.157082 14 H 4.834874 4.593038 3.433768 2.181683 2.668049 15 S 4.908365 3.839103 2.682377 3.013109 4.299655 16 O 4.701066 3.806327 3.017146 3.372008 4.360636 17 O 5.074516 4.300132 2.940761 2.472564 3.667739 18 H 4.816481 4.265299 2.984821 2.163642 3.125303 19 H 4.041823 2.653404 2.166980 3.428455 4.589120 6 7 8 9 10 6 C 0.000000 7 H 4.824457 0.000000 8 H 2.160021 5.312710 0.000000 9 H 3.408775 3.427006 2.481619 0.000000 10 C 4.287182 1.104908 4.671633 2.738921 0.000000 11 C 3.797237 2.973028 5.390838 4.684710 2.883736 12 H 2.155401 4.982751 4.304729 4.977807 4.653063 13 H 1.088393 5.895173 2.486962 4.305909 5.375446 14 H 4.050238 4.078159 5.902542 5.546820 3.932253 15 S 5.097868 2.433269 5.844167 4.183524 1.840103 16 O 4.938628 3.578406 5.520530 4.112021 2.655388 17 O 4.822043 2.843564 6.132986 4.968452 2.652233 18 H 4.358370 2.822748 5.886603 5.074445 3.142096 19 H 4.832825 1.768333 4.729488 2.415996 1.103419 11 12 13 14 15 11 C 0.000000 12 H 2.718472 0.000000 13 H 4.668005 2.480713 0.000000 14 H 1.109758 2.436980 4.737253 0.000000 15 S 2.741572 4.918604 6.124854 3.500703 0.000000 16 O 3.476657 4.998625 5.877267 3.998029 1.458116 17 O 1.436151 3.969085 5.758597 2.007694 1.674236 18 H 1.110210 3.284303 5.212155 1.810565 3.306815 19 H 3.974594 5.547519 5.901811 5.001869 2.444956 16 17 18 19 16 O 0.000000 17 O 2.616444 0.000000 18 H 4.323023 2.032099 0.000000 19 H 2.955969 3.638532 4.230457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392924 0.8020805 0.6694448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9574866864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.768765736476E-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=4.60D-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 0.000208605 0.000097180 0.000280319 2 6 0.000147316 0.000053137 0.000113843 3 6 0.000060344 -0.000105417 -0.000129188 4 6 -0.000025710 -0.000108303 -0.000205939 5 6 0.000060312 -0.000105072 -0.000110814 6 6 0.000121446 0.000057124 0.000147354 7 1 0.000010129 -0.000039943 -0.000016879 8 1 0.000006933 0.000033679 0.000043660 9 1 0.000014362 0.000012378 0.000016405 10 6 0.000044792 -0.000198431 -0.000169572 11 6 -0.000071283 -0.000033343 -0.000353523 12 1 0.000001865 -0.000016955 -0.000015704 13 1 0.000007824 0.000010363 0.000023088 14 1 -0.000048232 -0.000116605 0.000013259 15 16 -0.000237169 -0.000014326 0.000161019 16 8 -0.000329619 0.000411744 -0.000141685 17 8 0.000000895 0.000093585 0.000543071 18 1 0.000020901 -0.000023455 -0.000163522 19 1 0.000006289 -0.000007339 -0.000035192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543071 RMS 0.000148659 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086786892 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.62112 # 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 2.784406 -1.086780 0.019441 2 6 0 1.562198 -1.396731 0.617937 3 6 0 0.530698 -0.445423 0.645504 4 6 0 0.731385 0.820565 0.060559 5 6 0 1.961546 1.120286 -0.540886 6 6 0 2.985995 0.171917 -0.558341 7 1 0 -0.977732 -0.199543 2.164404 8 1 0 3.581226 -1.829038 -0.003494 9 1 0 1.405908 -2.380931 1.055359 10 6 0 -0.795551 -0.764663 1.232371 11 6 0 -0.358568 1.850525 0.079750 12 1 0 2.118790 2.093986 -1.003475 13 1 0 3.938449 0.408573 -1.028897 14 1 0 -0.249275 2.600431 -0.731161 15 16 0 -2.069596 -0.290078 -0.006657 16 8 0 -1.769853 -1.034761 -1.223982 17 8 0 -1.683653 1.334549 -0.119427 18 1 0 -0.397321 2.372242 1.059196 19 1 0 -0.904188 -1.832388 1.489105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395729 0.000000 3 C 2.425385 1.403474 0.000000 4 C 2.802597 2.432554 1.408957 0.000000 5 C 2.421199 2.799594 2.430286 1.401736 0.000000 6 C 1.399567 2.423115 2.803362 2.426325 1.396140 7 H 4.420604 3.205630 2.154733 2.896180 4.207124 8 H 1.089217 2.156279 3.411935 3.891797 3.407442 9 H 2.155971 1.088308 2.163369 3.419676 3.887834 10 C 3.793554 2.517145 1.485013 2.493516 3.781409 11 C 4.302289 3.810992 2.526312 1.499728 2.510252 12 H 3.406857 3.888944 3.419031 2.163022 1.089407 13 H 2.160303 3.408483 3.891747 3.412025 2.157043 14 H 4.833441 4.591166 3.432316 2.180927 2.667351 15 S 4.919020 3.847691 2.685326 3.013891 4.304025 16 O 4.721237 3.824428 3.022388 3.368749 4.362818 17 O 5.083863 4.305711 2.942239 2.475678 3.675732 18 H 4.813452 4.270783 2.995263 2.163089 3.113183 19 H 4.039996 2.651752 2.166618 3.428411 4.588200 6 7 8 9 10 6 C 0.000000 7 H 4.823117 0.000000 8 H 2.160086 5.304633 0.000000 9 H 3.408481 3.416164 2.481484 0.000000 10 C 4.287648 1.105096 4.670806 2.736801 0.000000 11 C 3.796181 2.988632 5.391483 4.687261 2.891142 12 H 2.155120 4.988405 4.304509 4.977137 4.654489 13 H 1.088392 5.893709 2.487159 4.305720 5.375925 14 H 4.049015 4.093263 5.901053 5.544841 3.934175 15 S 5.106545 2.431845 5.856637 4.192693 1.839460 16 O 4.951489 3.578575 5.545674 4.134371 2.656292 17 O 4.832181 2.840360 6.143343 4.972957 2.650051 18 H 4.347952 2.858748 5.882933 5.083730 3.166821 19 H 4.831439 1.768508 4.727240 2.413623 1.103518 11 12 13 14 15 11 C 0.000000 12 H 2.714766 0.000000 13 H 4.666120 2.480408 0.000000 14 H 1.109901 2.436878 4.736024 0.000000 15 S 2.741764 4.921381 6.134305 3.491922 0.000000 16 O 3.466457 4.995921 5.891178 3.971102 1.458176 17 O 1.435880 3.977041 5.769973 2.008511 1.673644 18 H 1.110407 3.265402 5.197599 1.810902 3.319714 19 H 3.980934 5.546870 5.900286 5.000838 2.444218 16 17 18 19 16 O 0.000000 17 O 2.615550 0.000000 18 H 4.324860 2.029928 0.000000 19 H 2.957436 3.636541 4.256836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449316 0.7994017 0.6675474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8678491865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.769545228131E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-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 0.000167804 0.000081413 0.000232115 2 6 0.000118258 0.000047427 0.000091777 3 6 0.000051101 -0.000089973 -0.000107215 4 6 -0.000024063 -0.000084127 -0.000169060 5 6 0.000054730 -0.000088365 -0.000084845 6 6 0.000097679 0.000052115 0.000126941 7 1 0.000008709 -0.000035918 -0.000016728 8 1 0.000003314 0.000029343 0.000035801 9 1 0.000011170 0.000010881 0.000013054 10 6 0.000036608 -0.000169614 -0.000143415 11 6 -0.000084335 -0.000021141 -0.000314783 12 1 0.000002258 -0.000014284 -0.000012004 13 1 0.000005368 0.000009140 0.000020082 14 1 -0.000050203 -0.000121824 0.000031109 15 16 -0.000193313 -0.000016907 0.000132488 16 8 -0.000272942 0.000355657 -0.000109112 17 8 0.000049510 0.000093892 0.000474719 18 1 0.000013137 -0.000034088 -0.000169818 19 1 0.000005211 -0.000003627 -0.000031106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474719 RMS 0.000128061 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110369563 at pt 142 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.88687 # 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 2.791862 -1.083425 0.029292 2 6 0 1.567578 -1.395631 0.622081 3 6 0 0.531905 -0.448335 0.640879 4 6 0 0.730820 0.816304 0.052924 5 6 0 1.962947 1.117689 -0.544346 6 6 0 2.991281 0.173601 -0.552911 7 1 0 -0.974256 -0.213534 2.162726 8 1 0 3.591918 -1.822361 0.014219 9 1 0 1.412890 -2.378648 1.062771 10 6 0 -0.793992 -0.772142 1.226185 11 6 0 -0.357827 1.848004 0.065392 12 1 0 2.118831 2.090137 -1.010090 13 1 0 3.945160 0.412246 -1.019555 14 1 0 -0.255293 2.582176 -0.760858 15 16 0 -2.072952 -0.290036 -0.003868 16 8 0 -1.778307 -1.024022 -1.228998 17 8 0 -1.687808 1.335014 -0.104801 18 1 0 -0.383113 2.388217 1.035427 19 1 0 -0.901191 -1.841772 1.475915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395616 0.000000 3 C 2.425858 1.403689 0.000000 4 C 2.803111 2.432440 1.408749 0.000000 5 C 2.420964 2.798865 2.430036 1.402035 0.000000 6 C 1.399587 2.422814 2.803654 2.426889 1.396012 7 H 4.414963 3.198728 2.153989 2.901571 4.210410 8 H 1.089193 2.156281 3.412379 3.892292 3.407262 9 H 2.155747 1.088328 2.163385 3.419464 3.887127 10 C 3.793126 2.516087 1.485071 2.494946 3.782453 11 C 4.302921 3.812907 2.529028 1.499904 2.508213 12 H 3.406580 3.888244 3.418754 2.163152 1.089437 13 H 2.160372 3.408267 3.892038 3.412545 2.156999 14 H 4.831783 4.588935 3.430532 2.180129 2.666868 15 S 4.929197 3.855854 2.688128 3.014689 4.308397 16 O 4.740597 3.841813 3.027364 3.365389 4.364934 17 O 5.092571 4.310722 2.943383 2.478649 3.683537 18 H 4.810933 4.277096 3.006485 2.162652 3.100632 19 H 4.038124 2.650074 2.166267 3.428372 4.587281 6 7 8 9 10 6 C 0.000000 7 H 4.821830 0.000000 8 H 2.160154 5.296635 0.000000 9 H 3.408185 3.405303 2.481346 0.000000 10 C 4.288113 1.105281 4.669907 2.734574 0.000000 11 C 3.795056 3.004785 5.392095 4.689861 2.898767 12 H 2.154830 4.994081 4.304281 4.976459 4.655976 13 H 1.088390 5.892297 2.487355 4.305527 5.376401 14 H 4.047804 4.108558 5.899298 5.542403 3.935732 15 S 5.114965 2.430455 5.868483 4.201323 1.838802 16 O 4.963906 3.578712 5.569762 4.155833 2.657112 17 O 4.841856 2.837048 6.152942 4.976831 2.647742 18 H 4.337497 2.896439 5.879855 5.094053 3.192660 19 H 4.830032 1.768674 4.724929 2.411202 1.103615 11 12 13 14 15 11 C 0.000000 12 H 2.710927 0.000000 13 H 4.664141 2.480098 0.000000 14 H 1.110050 2.437352 4.734905 0.000000 15 S 2.741836 4.924302 6.143492 3.482315 0.000000 16 O 3.455683 4.993355 5.904643 3.942511 1.458251 17 O 1.435610 3.985005 5.780883 2.009459 1.673114 18 H 1.110602 3.245414 5.182795 1.811242 3.332975 19 H 3.987389 5.546230 5.898736 4.999166 2.443495 16 17 18 19 16 O 0.000000 17 O 2.614778 0.000000 18 H 4.326379 2.027704 0.000000 19 H 2.958818 3.634474 4.284301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9505050 0.7968607 0.6657280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7839357948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.770210347088E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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 0.000133578 0.000067275 0.000191233 2 6 0.000093998 0.000041860 0.000073085 3 6 0.000042608 -0.000076351 -0.000088577 4 6 -0.000023448 -0.000062111 -0.000138192 5 6 0.000048769 -0.000073908 -0.000063473 6 6 0.000077788 0.000047371 0.000109000 7 1 0.000007505 -0.000032152 -0.000016487 8 1 0.000000684 0.000025233 0.000029172 9 1 0.000008554 0.000009412 0.000010266 10 6 0.000029720 -0.000144097 -0.000120373 11 6 -0.000097208 -0.000009458 -0.000279729 12 1 0.000002450 -0.000011882 -0.000008988 13 1 0.000003303 0.000008016 0.000017496 14 1 -0.000052410 -0.000128375 0.000050316 15 16 -0.000156262 -0.000019045 0.000108135 16 8 -0.000222835 0.000308027 -0.000082137 17 8 0.000093358 0.000096752 0.000414476 18 1 0.000005583 -0.000046056 -0.000177841 19 1 0.000004264 -0.000000509 -0.000027380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414476 RMS 0.000111410 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140861422 at pt 188 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.15261 # 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 2.798907 -1.080175 0.038763 2 6 0 1.572644 -1.394561 0.625998 3 6 0 0.533016 -0.451150 0.636382 4 6 0 0.730260 0.812165 0.045536 5 6 0 1.964414 1.115269 -0.547380 6 6 0 2.996396 0.175332 -0.547421 7 1 0 -0.970915 -0.227577 2.161114 8 1 0 3.601949 -1.815943 0.031108 9 1 0 1.419412 -2.376460 1.069731 10 6 0 -0.792513 -0.779594 1.220103 11 6 0 -0.357287 1.845364 0.050340 12 1 0 2.119105 2.086572 -1.015970 13 1 0 3.951685 0.415958 -1.010143 14 1 0 -0.261993 2.562472 -0.791814 15 16 0 -2.076180 -0.290045 -0.001068 16 8 0 -1.786317 -1.013215 -1.233857 17 8 0 -1.691624 1.335388 -0.089878 18 1 0 -0.369131 2.405078 1.009735 19 1 0 -0.898245 -1.851090 1.462774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395494 0.000000 3 C 2.426332 1.403909 0.000000 4 C 2.803622 2.432321 1.408535 0.000000 5 C 2.420726 2.798132 2.429786 1.402340 0.000000 6 C 1.399611 2.422508 2.803946 2.427453 1.395876 7 H 4.409406 3.191885 2.153277 2.907015 4.213708 8 H 1.089169 2.156278 3.412824 3.892783 3.407077 9 H 2.155517 1.088350 2.163403 3.419246 3.886418 10 C 3.792652 2.514977 1.485136 2.496426 3.783536 11 C 4.303543 3.814857 2.531810 1.500094 2.506114 12 H 3.406300 3.887540 3.418477 2.163284 1.089466 13 H 2.160443 3.408045 3.892329 3.413066 2.156950 14 H 4.829891 4.586305 3.428367 2.179288 2.666652 15 S 4.938864 3.863559 2.690762 3.015485 4.312745 16 O 4.759026 3.858381 3.031998 3.361847 4.366884 17 O 5.100624 4.315153 2.944179 2.481455 3.691121 18 H 4.808975 4.284273 3.018492 2.162339 3.087661 19 H 4.036217 2.648378 2.165932 3.428341 4.586373 6 7 8 9 10 6 C 0.000000 7 H 4.820587 0.000000 8 H 2.160223 5.288754 0.000000 9 H 3.407888 3.394479 2.481205 0.000000 10 C 4.288573 1.105465 4.668942 2.732253 0.000000 11 C 3.793879 3.021422 5.392689 4.692507 2.906574 12 H 2.154535 4.999738 4.304048 4.975779 4.657515 13 H 1.088388 5.890926 2.487549 4.305331 5.376872 14 H 4.046637 4.123921 5.897268 5.539452 3.936834 15 S 5.123096 2.429104 5.879673 4.209384 1.838129 16 O 4.975759 3.578818 5.592666 4.176320 2.657846 17 O 4.851042 2.833593 6.161772 4.980066 2.645298 18 H 4.327040 2.935760 5.877431 5.105447 3.219571 19 H 4.828613 1.768829 4.722568 2.408741 1.103709 11 12 13 14 15 11 C 0.000000 12 H 2.706976 0.000000 13 H 4.662089 2.479786 0.000000 14 H 1.110202 2.438515 4.733949 0.000000 15 S 2.741753 4.927348 6.152385 3.471802 0.000000 16 O 3.444236 4.990839 5.917537 3.912097 1.458343 17 O 1.435336 3.992941 5.791302 2.010545 1.672664 18 H 1.110792 3.224321 5.167781 1.811583 3.346554 19 H 3.993918 5.545607 5.897173 4.996750 2.442791 16 17 18 19 16 O 0.000000 17 O 2.614114 0.000000 18 H 4.327453 2.025431 0.000000 19 H 2.960156 3.632330 4.312791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9560058 0.7944687 0.6639982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7066246234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.770779362900E-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=1.01D-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 0.000106091 0.000055407 0.000157837 2 6 0.000074601 0.000036832 0.000058208 3 6 0.000035200 -0.000064865 -0.000073194 4 6 -0.000023658 -0.000042471 -0.000113245 5 6 0.000042613 -0.000061777 -0.000046668 6 6 0.000061719 0.000042966 0.000093579 7 1 0.000006531 -0.000028806 -0.000016207 8 1 -0.000001049 0.000021526 0.000023791 9 1 0.000006520 0.000008080 0.000008068 10 6 0.000024134 -0.000122574 -0.000100951 11 6 -0.000109241 0.000001318 -0.000248592 12 1 0.000002451 -0.000009821 -0.000006647 13 1 0.000001639 0.000007008 0.000015290 14 1 -0.000054607 -0.000135673 0.000070476 15 16 -0.000126185 -0.000020340 0.000087970 16 8 -0.000180923 0.000268826 -0.000060702 17 8 0.000132433 0.000101525 0.000362050 18 1 -0.000001730 -0.000059144 -0.000186949 19 1 0.000003462 0.000001983 -0.000024113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362050 RMS 0.000098867 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178031018 at pt 186 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.41835 # 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 2.805542 -1.077037 0.047846 2 6 0 1.577400 -1.393526 0.629699 3 6 0 0.534030 -0.453867 0.632026 4 6 0 0.729699 0.808151 0.038405 5 6 0 1.965923 1.113028 -0.550001 6 6 0 3.001322 0.177100 -0.541895 7 1 0 -0.967713 -0.241620 2.159574 8 1 0 3.611329 -1.809801 0.047160 9 1 0 1.425490 -2.374374 1.076257 10 6 0 -0.791116 -0.786996 1.214146 11 6 0 -0.356979 1.842567 0.034633 12 1 0 2.119573 2.083296 -1.021139 13 1 0 3.957997 0.419696 -1.000703 14 1 0 -0.269415 2.541264 -0.823880 15 16 0 -2.079280 -0.290103 0.001739 16 8 0 -1.793842 -1.002320 -1.238566 17 8 0 -1.695074 1.335680 -0.074693 18 1 0 -0.355462 2.422699 0.982108 19 1 0 -0.895363 -1.860311 1.449733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395367 0.000000 3 C 2.426803 1.404132 0.000000 4 C 2.804130 2.432201 1.408318 0.000000 5 C 2.420489 2.797401 2.429540 1.402648 0.000000 6 C 1.399638 2.422200 2.804236 2.428012 1.395735 7 H 4.403949 3.185122 2.152599 2.912488 4.217000 8 H 1.089144 2.156270 3.413267 3.893268 3.406888 9 H 2.155285 1.088372 2.163421 3.419024 3.885712 10 C 3.792140 2.513827 1.485211 2.497947 3.784649 11 C 4.304162 3.816835 2.534637 1.500301 2.503977 12 H 3.406022 3.886837 3.418200 2.163418 1.089495 13 H 2.160513 3.407818 3.892617 3.413583 2.156896 14 H 4.827770 4.583250 3.425783 2.178404 2.666759 15 S 4.948017 3.870812 2.693226 3.016268 4.317043 16 O 4.776481 3.874111 3.036265 3.358083 4.368599 17 O 5.108010 4.319007 2.944628 2.484070 3.698431 18 H 4.807592 4.292286 3.031234 2.162155 3.074317 19 H 4.034290 2.646677 2.165616 3.428317 4.585481 6 7 8 9 10 6 C 0.000000 7 H 4.819388 0.000000 8 H 2.160294 5.281014 0.000000 9 H 3.407592 3.383732 2.481063 0.000000 10 C 4.289026 1.105648 4.667923 2.729858 0.000000 11 C 3.792671 3.038455 5.393275 4.695186 2.914503 12 H 2.154237 5.005347 4.303812 4.975102 4.659097 13 H 1.088387 5.889593 2.487740 4.305134 5.377336 14 H 4.045553 4.139210 5.894967 5.535948 3.937389 15 S 5.130919 2.427794 5.890209 4.216893 1.837443 16 O 4.986981 3.578898 5.614356 4.195836 2.658499 17 O 4.859703 2.829996 6.169830 4.982681 2.642726 18 H 4.316630 2.976554 5.875679 5.117867 3.247426 19 H 4.827191 1.768974 4.720173 2.406264 1.103800 11 12 13 14 15 11 C 0.000000 12 H 2.702946 0.000000 13 H 4.659990 2.479473 0.000000 14 H 1.110355 2.440473 4.733216 0.000000 15 S 2.741475 4.930483 6.160959 3.460331 0.000000 16 O 3.432054 4.988298 5.929786 3.879797 1.458452 17 O 1.435055 4.000777 5.801184 2.011769 1.672312 18 H 1.110974 3.202185 5.152620 1.811920 3.360352 19 H 4.000459 5.545005 5.895606 4.993494 2.442110 16 17 18 19 16 O 0.000000 17 O 2.613542 0.000000 18 H 4.327943 2.023116 0.000000 19 H 2.961480 3.630120 4.342158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614310 0.7922286 0.6623653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6364299990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.771270610738E-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 0.000084958 0.000045978 0.000131830 2 6 0.000060001 0.000032526 0.000046978 3 6 0.000028995 -0.000055446 -0.000061029 4 6 -0.000024541 -0.000025634 -0.000093899 5 6 0.000036866 -0.000051969 -0.000034038 6 6 0.000049270 0.000039261 0.000080828 7 1 0.000005769 -0.000025998 -0.000015942 8 1 -0.000002045 0.000018368 0.000019610 9 1 0.000005028 0.000006954 0.000006425 10 6 0.000019793 -0.000105384 -0.000085466 11 6 -0.000119769 0.000010822 -0.000221958 12 1 0.000002310 -0.000008132 -0.000004902 13 1 0.000000392 0.000006149 0.000013463 14 1 -0.000056514 -0.000142893 0.000090736 15 16 -0.000102870 -0.000020822 0.000071956 16 8 -0.000148108 0.000237876 -0.000044170 17 8 0.000166355 0.000107303 0.000317198 18 1 -0.000008707 -0.000072839 -0.000196182 19 1 0.000002816 0.000003880 -0.000021438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317198 RMS 0.000090256 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219825530 at pt 276 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.68409 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.811794 -1.074003 0.056559 2 6 0 1.581874 -1.392524 0.633210 3 6 0 0.534958 -0.456495 0.627816 4 6 0 0.729137 0.804256 0.031536 5 6 0 1.967452 1.110964 -0.552238 6 6 0 3.006053 0.178908 -0.536354 7 1 0 -0.964640 -0.255652 2.158102 8 1 0 3.620111 -1.803914 0.062418 9 1 0 1.431174 -2.372385 1.082395 10 6 0 -0.789800 -0.794344 1.208313 11 6 0 -0.356920 1.839571 0.018350 12 1 0 2.120188 2.080301 -1.025647 13 1 0 3.964083 0.423458 -0.991277 14 1 0 -0.277563 2.518559 -0.856808 15 16 0 -2.082258 -0.290200 0.004554 16 8 0 -1.800915 -0.991328 -1.243131 17 8 0 -1.698124 1.335900 -0.059318 18 1 0 -0.342198 2.440873 0.952621 19 1 0 -0.892551 -1.869428 1.436795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395237 0.000000 3 C 2.427269 1.404355 0.000000 4 C 2.804629 2.432080 1.408101 0.000000 5 C 2.420253 2.796678 2.429299 1.402956 0.000000 6 C 1.399667 2.421893 2.804522 2.428560 1.395590 7 H 4.398595 3.178444 2.151954 2.917974 4.220278 8 H 1.089119 2.156259 3.413705 3.893743 3.406698 9 H 2.155052 1.088396 2.163442 3.418802 3.885014 10 C 3.791599 2.512648 1.485295 2.499499 3.785786 11 C 4.304779 3.818824 2.537482 1.500524 2.501828 12 H 3.405748 3.886142 3.417928 2.163550 1.089522 13 H 2.160583 3.407590 3.892901 3.414092 2.156839 14 H 4.825439 4.579763 3.422754 2.177483 2.667242 15 S 4.956692 3.877652 2.695538 3.017036 4.321276 16 O 4.793028 3.889071 3.040196 3.354112 4.370075 17 O 5.114726 4.322301 2.944739 2.486463 3.705404 18 H 4.806761 4.301048 3.044609 2.162099 3.060677 19 H 4.032360 2.644989 2.165319 3.428296 4.584605 6 7 8 9 10 6 C 0.000000 7 H 4.818230 0.000000 8 H 2.160365 5.273419 0.000000 9 H 3.407299 3.373074 2.480919 0.000000 10 C 4.289473 1.105829 4.666864 2.727415 0.000000 11 C 3.791449 3.055785 5.393858 4.697876 2.922482 12 H 2.153940 5.010898 4.303577 4.974434 4.660707 13 H 1.088385 5.888301 2.487926 4.304937 5.377791 14 H 4.044600 4.154275 5.892419 5.531873 3.937313 15 S 5.138438 2.426527 5.900143 4.223912 1.836748 16 O 4.997592 3.578961 5.634916 4.214474 2.659085 17 O 4.867800 2.826304 6.177126 4.984716 2.640054 18 H 4.306312 3.018587 5.874570 5.131193 3.276027 19 H 4.825775 1.769111 4.717767 2.403801 1.103887 11 12 13 14 15 11 C 0.000000 12 H 2.698879 0.000000 13 H 4.657874 2.479164 0.000000 14 H 1.110506 2.443315 4.732767 0.000000 15 S 2.740967 4.933674 6.169216 3.447897 0.000000 16 O 3.419129 4.985705 5.941402 3.845667 1.458579 17 O 1.434763 4.008420 5.810481 2.013123 1.672077 18 H 1.111146 3.179135 5.137388 1.812249 3.374226 19 H 4.006938 5.544418 5.894044 4.989313 2.441450 16 17 18 19 16 O 0.000000 17 O 2.613039 0.000000 18 H 4.327724 2.020773 0.000000 19 H 2.962801 3.627869 4.372186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667861 0.7901327 0.6608287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5733367542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.chk" B after Tr= 0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 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) = -0.771701809518E-01 A.U. after 15 cycles NFock= 14 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=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=3.38D-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 0.000069645 0.000039088 0.000112514 2 6 0.000049482 0.000029102 0.000038940 3 6 0.000024101 -0.000048268 -0.000051885 4 6 -0.000025656 -0.000011667 -0.000079856 5 6 0.000031794 -0.000044225 -0.000024787 6 6 0.000040267 0.000036295 0.000071006 7 1 0.000005217 -0.000023819 -0.000015781 8 1 -0.000002498 0.000015833 0.000016519 9 1 0.000003997 0.000006054 0.000005251 10 6 0.000016575 -0.000092534 -0.000073900 11 6 -0.000128233 0.000018666 -0.000200546 12 1 0.000002100 -0.000006803 -0.000003638 13 1 -0.000000464 0.000005471 0.000012034 14 1 -0.000057868 -0.000149178 0.000110034 15 16 -0.000085786 -0.000020620 0.000060092 16 8 -0.000124396 0.000214657 -0.000031775 17 8 0.000194594 0.000113084 0.000279720 18 1 -0.000015205 -0.000086431 -0.000204529 19 1 0.000002334 0.000005292 -0.000019413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279720 RMS 0.000084987 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262318462 at pt 272 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.94983 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817717 -1.071045 0.064942 2 6 0 1.586112 -1.391551 0.636557 3 6 0 0.535816 -0.459053 0.623740 4 6 0 0.728583 0.800471 0.024918 5 6 0 1.968988 1.109075 -0.554125 6 6 0 3.010606 0.180766 -0.530806 7 1 0 -0.961674 -0.269698 2.156684 8 1 0 3.628381 -1.798235 0.076967 9 1 0 1.436534 -2.370482 1.088194 10 6 0 -0.788554 -0.801646 1.202579 11 6 0 -0.357114 1.836330 0.001590 12 1 0 2.120911 2.077579 -1.029556 13 1 0 3.969953 0.427263 -0.981880 14 1 0 -0.286408 2.494419 -0.890300 15 16 0 -2.085135 -0.290317 0.007385 16 8 0 -1.807639 -0.980247 -1.247551 17 8 0 -1.700738 1.336060 -0.043855 18 1 0 -0.329426 2.459347 0.921415 19 1 0 -0.889810 -1.878454 1.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.427727 1.404578 0.000000 4 C 2.805112 2.431958 1.407887 0.000000 5 C 2.420022 2.795970 2.429068 1.403258 0.000000 6 C 1.399697 2.421590 2.804804 2.429093 1.395445 7 H 4.393328 3.171838 2.151337 2.923466 4.223539 8 H 1.089095 2.156246 3.414136 3.894202 3.406511 9 H 2.154820 1.088419 2.163463 3.418581 3.884332 10 C 3.791040 2.511455 1.485390 2.501074 3.786939 11 C 4.305391 3.820802 2.540311 1.500762 2.499694 12 H 3.405480 3.885461 3.417662 2.163677 1.089549 13 H 2.160651 3.407363 3.893182 3.414588 2.156781 14 H 4.822925 4.575848 3.419264 2.176532 2.668146 15 S 4.964958 3.884151 2.697731 3.017803 4.325449 16 O 4.808825 3.903406 3.043872 3.350007 4.371386 17 O 5.120783 4.325067 2.944535 2.488611 3.711979 18 H 4.806425 4.310434 3.058481 2.162165 3.046828 19 H 4.030442 2.643330 2.165038 3.428268 4.583742 6 7 8 9 10 6 C 0.000000 7 H 4.817108 0.000000 8 H 2.160436 5.265952 0.000000 9 H 3.407012 3.362494 2.480774 0.000000 10 C 4.289915 1.106009 4.665780 2.724949 0.000000 11 C 3.790234 3.073317 5.394434 4.700548 2.930433 12 H 2.153649 5.016390 4.303347 4.973780 4.662334 13 H 1.088383 5.887044 2.488107 4.304741 5.378241 14 H 4.043826 4.168985 5.889657 5.527226 3.936539 15 S 5.145692 2.425300 5.909562 4.230531 1.836048 16 O 5.007709 3.579016 5.654535 4.232389 2.659618 17 O 4.875303 2.822596 6.183681 4.986228 2.637322 18 H 4.296125 3.061586 5.874039 5.145258 3.305136 19 H 4.824371 1.769241 4.715373 2.401390 1.103973 11 12 13 14 15 11 C 0.000000 12 H 2.694823 0.000000 13 H 4.655770 2.478865 0.000000 14 H 1.110652 2.447108 4.732667 0.000000 15 S 2.740204 4.936902 6.177189 3.434532 0.000000 16 O 3.405507 4.983104 5.952498 3.809865 1.458722 17 O 1.434455 4.015777 5.819153 2.014595 1.671972 18 H 1.111303 3.155343 5.122164 1.812565 3.388011 19 H 4.013277 5.543839 5.892493 4.984144 2.440806 16 17 18 19 16 O 0.000000 17 O 2.612583 0.000000 18 H 4.326699 2.018419 0.000000 19 H 2.964103 3.625610 4.402618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720872 0.7881631 0.6593784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5167765141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_TS_2_IRC2.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) = -0.772089410110E-01 A.U. after 15 cycles NFock= 14 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=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 0.000059173 0.000034422 0.000099063 2 6 0.000042446 0.000026505 0.000033389 3 6 0.000020421 -0.000043099 -0.000045520 4 6 -0.000026758 -0.000000635 -0.000070496 5 6 0.000027777 -0.000038269 -0.000018067 6 6 0.000034293 0.000034328 0.000064151 7 1 0.000004863 -0.000022299 -0.000015806 8 1 -0.000002591 0.000013909 0.000014357 9 1 0.000003334 0.000005361 0.000004443 10 6 0.000014308 -0.000083744 -0.000065952 11 6 -0.000134358 0.000024536 -0.000184877 12 1 0.000001881 -0.000005783 -0.000002735 13 1 -0.000000993 0.000004989 0.000011021 14 1 -0.000058510 -0.000153899 0.000127396 15 16 -0.000074138 -0.000019883 0.000052288 16 8 -0.000108983 0.000198390 -0.000022738 17 8 0.000216914 0.000118040 0.000249332 18 1 -0.000021084 -0.000099220 -0.000211217 19 1 0.000002005 0.000006351 -0.000018032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249332 RMS 0.000082201 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300860277 at pt 359 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 12.21558 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 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 -0.07180 -12.21558 2 -0.07176 -11.94983 3 -0.07172 -11.68409 4 -0.07167 -11.41835 5 -0.07161 -11.15261 6 -0.07155 -10.88687 7 -0.07147 -10.62112 8 -0.07138 -10.35537 9 -0.07127 -10.08961 10 -0.07115 -9.82385 11 -0.07101 -9.55808 12 -0.07085 -9.29233 13 -0.07067 -9.02657 14 -0.07047 -8.76082 15 -0.07024 -8.49508 16 -0.06999 -8.22934 17 -0.06971 -7.96362 18 -0.06941 -7.69791 19 -0.06907 -7.43222 20 -0.06869 -7.16655 21 -0.06828 -6.90091 22 -0.06783 -6.63529 23 -0.06732 -6.36969 24 -0.06676 -6.10411 25 -0.06613 -5.83855 26 -0.06542 -5.57300 27 -0.06461 -5.30753 28 -0.06369 -5.04222 29 -0.06262 -4.77728 30 -0.06130 -4.51273 31 -0.05962 -4.24822 32 -0.05740 -3.98388 33 -0.05442 -3.71934 34 -0.05052 -3.45415 35 -0.04569 -3.18860 36 -0.04013 -2.92292 37 -0.03410 -2.65719 38 -0.02790 -2.39145 39 -0.02183 -2.12570 40 -0.01619 -1.85995 41 -0.01124 -1.59421 42 -0.00720 -1.32847 43 -0.00414 -1.06274 44 -0.00206 -0.79703 45 -0.00080 -0.53135 46 -0.00017 -0.26571 47 0.00000 0.00000 48 -0.00013 0.26571 49 -0.00044 0.53139 50 -0.00087 0.79710 51 -0.00135 1.06282 52 -0.00185 1.32855 53 -0.00235 1.59429 54 -0.00282 1.86002 55 -0.00327 2.12576 56 -0.00369 2.39149 57 -0.00407 2.65723 58 -0.00442 2.92296 59 -0.00474 3.18870 60 -0.00503 3.45443 61 -0.00529 3.72017 62 -0.00553 3.98591 63 -0.00574 4.25164 64 -0.00594 4.51738 65 -0.00611 4.78311 66 -0.00627 5.04885 67 -0.00642 5.31458 68 -0.00655 5.58032 69 -0.00667 5.84605 70 -0.00679 6.11179 71 -0.00689 6.37752 72 -0.00698 6.64325 73 -0.00706 6.90897 74 -0.00714 7.17469 75 -0.00721 7.44040 76 -0.00727 7.70610 77 -0.00733 7.97178 78 -0.00739 8.23745 79 -0.00744 8.50310 80 -0.00748 8.76874 81 -0.00753 9.03437 82 -0.00757 9.29999 83 -0.00761 9.56563 84 -0.00765 9.83127 -------------------------------------------------------------------------- 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 2.817717 -1.071045 0.064942 2 6 0 1.586112 -1.391551 0.636557 3 6 0 0.535816 -0.459053 0.623740 4 6 0 0.728583 0.800471 0.024918 5 6 0 1.968988 1.109075 -0.554125 6 6 0 3.010606 0.180766 -0.530806 7 1 0 -0.961674 -0.269698 2.156684 8 1 0 3.628381 -1.798235 0.076967 9 1 0 1.436534 -2.370482 1.088194 10 6 0 -0.788554 -0.801646 1.202579 11 6 0 -0.357114 1.836330 0.001590 12 1 0 2.120911 2.077579 -1.029556 13 1 0 3.969953 0.427263 -0.981880 14 1 0 -0.286408 2.494419 -0.890300 15 16 0 -2.085135 -0.290317 0.007385 16 8 0 -1.807639 -0.980247 -1.247551 17 8 0 -1.700738 1.336060 -0.043855 18 1 0 -0.329426 2.459347 0.921415 19 1 0 -0.889810 -1.878454 1.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.427727 1.404578 0.000000 4 C 2.805112 2.431958 1.407887 0.000000 5 C 2.420022 2.795970 2.429068 1.403258 0.000000 6 C 1.399697 2.421590 2.804804 2.429093 1.395445 7 H 4.393328 3.171838 2.151337 2.923466 4.223539 8 H 1.089095 2.156246 3.414136 3.894202 3.406511 9 H 2.154820 1.088419 2.163463 3.418581 3.884332 10 C 3.791040 2.511455 1.485390 2.501074 3.786939 11 C 4.305391 3.820802 2.540311 1.500762 2.499694 12 H 3.405480 3.885461 3.417662 2.163677 1.089549 13 H 2.160651 3.407363 3.893182 3.414588 2.156781 14 H 4.822925 4.575848 3.419264 2.176532 2.668146 15 S 4.964958 3.884151 2.697731 3.017803 4.325449 16 O 4.808825 3.903406 3.043872 3.350007 4.371386 17 O 5.120783 4.325067 2.944535 2.488611 3.711979 18 H 4.806425 4.310434 3.058481 2.162165 3.046828 19 H 4.030442 2.643330 2.165038 3.428268 4.583742 6 7 8 9 10 6 C 0.000000 7 H 4.817108 0.000000 8 H 2.160436 5.265952 0.000000 9 H 3.407012 3.362494 2.480774 0.000000 10 C 4.289915 1.106009 4.665780 2.724949 0.000000 11 C 3.790234 3.073317 5.394434 4.700548 2.930433 12 H 2.153649 5.016390 4.303347 4.973780 4.662334 13 H 1.088383 5.887044 2.488107 4.304741 5.378241 14 H 4.043826 4.168985 5.889657 5.527226 3.936539 15 S 5.145692 2.425300 5.909562 4.230531 1.836048 16 O 5.007709 3.579016 5.654535 4.232389 2.659618 17 O 4.875303 2.822596 6.183681 4.986228 2.637322 18 H 4.296125 3.061586 5.874039 5.145258 3.305136 19 H 4.824371 1.769241 4.715373 2.401390 1.103973 11 12 13 14 15 11 C 0.000000 12 H 2.694823 0.000000 13 H 4.655770 2.478865 0.000000 14 H 1.110652 2.447108 4.732667 0.000000 15 S 2.740204 4.936902 6.177189 3.434532 0.000000 16 O 3.405507 4.983104 5.952498 3.809865 1.458722 17 O 1.434455 4.015777 5.819153 2.014595 1.671972 18 H 1.111303 3.155343 5.122164 1.812565 3.388011 19 H 4.013277 5.543839 5.892493 4.984144 2.440806 16 17 18 19 16 O 0.000000 17 O 2.612583 0.000000 18 H 4.326699 2.018419 0.000000 19 H 2.964103 3.625610 4.402618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720872 0.7881631 0.6593784 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111150 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111326 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164447 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 0.807119 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846205 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609073 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010966 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 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 0.850090 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853551 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777252 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.675153 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.585866 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860758 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 0.810779 Mulliken charges: 1 1 C -0.111150 2 C -0.194253 3 C 0.100500 4 C -0.111326 5 C -0.125197 6 C -0.164447 7 H 0.192881 8 H 0.145570 9 H 0.153795 10 C -0.609073 11 C -0.010966 12 H 0.147115 13 H 0.149910 14 H 0.146449 15 S 1.222748 16 O -0.675153 17 O -0.585866 18 H 0.139242 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034420 2 C -0.040458 3 C 0.100500 4 C -0.111326 5 C 0.021918 6 C -0.014538 10 C -0.226970 11 C 0.274724 15 S 1.222748 16 O -0.675153 17 O -0.585866 APT charges: 1 1 C -0.111150 2 C -0.194253 3 C 0.100500 4 C -0.111326 5 C -0.125197 6 C -0.164447 7 H 0.192881 8 H 0.145570 9 H 0.153795 10 C -0.609073 11 C -0.010966 12 H 0.147115 13 H 0.149910 14 H 0.146449 15 S 1.222748 16 O -0.675153 17 O -0.585866 18 H 0.139242 19 H 0.189221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034420 2 C -0.040458 3 C 0.100500 4 C -0.111326 5 C 0.021918 6 C -0.014538 10 C -0.226970 11 C 0.274724 15 S 1.222748 16 O -0.675153 17 O -0.585866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7460 Y= 0.9017 Z= 3.7644 Tot= 3.9421 N-N= 3.445167765141D+02 E-N=-6.173555587435D+02 KE=-3.445379343638D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.261 -2.018 97.430 -11.229 -8.923 52.369 This type of calculation cannot be archived. MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 3 minutes 54.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:39:31 2018.