Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7652. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.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 0.57183 -0.37542 1.72975 C 0.20513 0.82207 1.13127 C -1.05189 0.91381 0.35961 C -1.56 -0.37655 -0.17968 C -0.67966 -1.55406 0.05313 C 0.12146 -1.59847 1.18637 H 1.30588 -0.38718 2.5381 H 0.62272 1.76276 1.49536 H -0.8845 -2.4535 -0.5304 H 0.51524 -2.53877 1.55912 C -2.73077 -0.51425 -0.81654 C -1.67666 2.08653 0.17594 H -1.31533 3.02147 0.57615 H -2.59786 2.19382 -0.37612 H -3.41767 0.30319 -0.98653 H -3.08722 -1.45525 -1.21108 S 1.39804 0.37198 -0.789 O 0.65251 -0.8387 -1.16812 O 2.75919 0.48618 -0.36683 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 0.571827 -0.375418 1.729751 2 6 0 0.205125 0.822070 1.131274 3 6 0 -1.051893 0.913812 0.359606 4 6 0 -1.559999 -0.376553 -0.179681 5 6 0 -0.679658 -1.554059 0.053127 6 6 0 0.121460 -1.598470 1.186369 7 1 0 1.305877 -0.387181 2.538097 8 1 0 0.622717 1.762756 1.495360 9 1 0 -0.884501 -2.453499 -0.530398 10 1 0 0.515241 -2.538774 1.559124 11 6 0 -2.730767 -0.514247 -0.816544 12 6 0 -1.676663 2.086529 0.175940 13 1 0 -1.315325 3.021473 0.576154 14 1 0 -2.597862 2.193820 -0.376120 15 1 0 -3.417672 0.303192 -0.986530 16 1 0 -3.087221 -1.455247 -1.211077 17 16 0 1.398036 0.371980 -0.789003 18 8 0 0.652510 -0.838704 -1.168119 19 8 0 2.759188 0.486179 -0.366833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388028 0.000000 3 C 2.485131 1.477830 0.000000 4 C 2.861925 2.504189 1.487966 0.000000 5 C 2.401349 2.755219 2.514533 1.488530 0.000000 6 C 1.412073 2.422612 2.893416 2.487263 1.388524 7 H 1.091967 2.157103 3.463739 3.949642 3.388072 8 H 2.151585 1.091711 2.194302 3.485205 3.844149 9 H 3.398174 3.831161 3.486963 2.212014 1.091538 10 H 2.170812 3.402132 3.976821 3.464861 2.159971 11 C 4.172531 3.768183 2.498259 1.339870 2.458574 12 C 3.678481 2.460213 1.341393 2.491355 3.776636 13 H 4.053517 2.730806 2.135070 3.489661 4.648992 14 H 4.591580 3.465641 2.137693 2.778950 4.232063 15 H 4.873889 4.228355 2.789597 2.136354 3.467995 16 H 4.816963 4.638138 3.496004 2.135361 2.721091 17 S 2.754151 2.305012 2.759536 3.111518 2.955608 18 O 2.935778 2.871503 2.882750 2.466939 1.943668 19 O 3.150010 2.979998 3.903194 4.408481 4.020522 6 7 8 9 10 6 C 0.000000 7 H 2.167310 0.000000 8 H 3.412415 2.485204 0.000000 9 H 2.165715 4.299196 4.914490 0.000000 10 H 1.085441 2.492558 4.303345 2.516476 0.000000 11 C 3.649986 5.250167 4.666422 2.692819 4.503230 12 C 4.222965 4.538124 2.670739 4.662434 5.301987 13 H 4.876534 4.726398 2.487029 5.602266 5.935785 14 H 4.921133 5.513021 3.749718 4.955500 5.986153 15 H 4.567632 5.933930 4.961335 3.771519 5.479501 16 H 4.007979 5.873362 5.607494 2.512331 4.671807 17 S 3.068292 3.413856 2.784545 3.641453 3.842592 18 O 2.530390 3.790356 3.723252 2.318761 3.216665 19 O 3.703486 3.363553 3.108363 4.684542 4.230242 11 12 13 14 15 11 C 0.000000 12 C 2.976608 0.000000 13 H 4.055170 1.079285 0.000000 14 H 2.746864 1.079300 1.799093 0.000000 15 H 1.081175 2.750044 3.775036 2.149224 0.000000 16 H 1.080832 4.056805 5.135643 3.775224 1.803255 17 S 4.222934 3.650283 4.030607 4.410983 4.820248 18 O 3.416934 3.973478 4.670742 4.515350 4.231227 19 O 5.598455 4.746841 4.890664 5.622643 6.210564 16 17 18 19 16 H 0.000000 17 S 4.861526 0.000000 18 O 3.790456 1.471494 0.000000 19 O 6.217908 1.429687 2.614472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588809 0.9422084 0.8589945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7635472044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644061718549E-02 A.U. after 20 cycles NFock= 19 Conv=0.91D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996842 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349695 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900559 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008094 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877114 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353775 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853438 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828590 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854868 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827417 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327583 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.400773 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838674 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838104 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839670 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841808 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810141 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624157 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628699 Mulliken charges: 1 1 C 0.003158 2 C -0.349695 3 C 0.099441 4 C -0.008094 5 C 0.122886 6 C -0.353775 7 H 0.146562 8 H 0.171410 9 H 0.145132 10 H 0.172583 11 C -0.327583 12 C -0.400773 13 H 0.161326 14 H 0.161896 15 H 0.160330 16 H 0.158192 17 S 1.189859 18 O -0.624157 19 O -0.628699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149720 2 C -0.178285 3 C 0.099441 4 C -0.008094 5 C 0.268018 6 C -0.181193 11 C -0.009060 12 C -0.077551 17 S 1.189859 18 O -0.624157 19 O -0.628699 APT charges: 1 1 C 0.003158 2 C -0.349695 3 C 0.099441 4 C -0.008094 5 C 0.122886 6 C -0.353775 7 H 0.146562 8 H 0.171410 9 H 0.145132 10 H 0.172583 11 C -0.327583 12 C -0.400773 13 H 0.161326 14 H 0.161896 15 H 0.160330 16 H 0.158192 17 S 1.189859 18 O -0.624157 19 O -0.628699 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149720 2 C -0.178285 3 C 0.099441 4 C -0.008094 5 C 0.268018 6 C -0.181193 11 C -0.009060 12 C -0.077551 17 S 1.189859 18 O -0.624157 19 O -0.628699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3390 Z= 0.0811 Tot= 2.4973 N-N= 3.477635472044D+02 E-N=-6.237547366053D+02 KE=-3.449012274491D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.248 15.575 98.092 20.915 3.371 65.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002643 -0.000012687 0.000003640 2 6 0.000002293 0.000007765 -0.000002132 3 6 -0.000001314 -0.000001322 -0.000004302 4 6 0.000001876 0.000002216 -0.000002090 5 6 -0.000010224 0.000001228 -0.000002376 6 6 0.000014278 0.000003397 0.000001467 7 1 -0.000001265 -0.000000224 0.000001067 8 1 -0.000000424 0.000001542 0.000002046 9 1 0.000002148 -0.000000043 -0.000002057 10 1 -0.000001524 -0.000000094 0.000001748 11 6 -0.000000626 -0.000000377 -0.000000157 12 6 0.000001024 0.000000924 -0.000000312 13 1 0.000000072 0.000000172 -0.000000021 14 1 0.000000027 0.000000292 -0.000000262 15 1 -0.000000147 -0.000000241 -0.000000073 16 1 0.000000094 -0.000000069 -0.000000174 17 16 -0.000001517 0.000008172 0.000002629 18 8 -0.000007032 -0.000011401 0.000000375 19 8 -0.000000380 0.000000750 0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014278 RMS 0.000003972 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 0.3033 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519744 -0.377222 1.746991 2 6 0 0.163490 0.824112 1.132317 3 6 0 -1.103286 0.917493 0.376649 4 6 0 -1.611257 -0.372361 -0.163797 5 6 0 -0.713064 -1.542251 0.051443 6 6 0 0.072994 -1.592923 1.206166 7 1 0 1.244035 -0.381684 2.564245 8 1 0 0.576587 1.763089 1.505918 9 1 0 -0.921619 -2.445772 -0.525340 10 1 0 0.450378 -2.537914 1.583212 11 6 0 -2.782966 -0.512739 -0.797431 12 6 0 -1.729243 2.089655 0.194845 13 1 0 -1.366817 3.024693 0.593729 14 1 0 -2.652402 2.196598 -0.353749 15 1 0 -3.473663 0.303113 -0.961347 16 1 0 -3.137310 -1.453375 -1.194764 17 16 0 1.341495 0.376805 -0.765282 18 8 0 0.586496 -0.844674 -1.135913 19 8 0 2.706183 0.486759 -0.348032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395688 0.000000 3 C 2.487640 1.477997 0.000000 4 C 2.862220 2.502237 1.487898 0.000000 5 C 2.398331 2.745234 2.511647 1.490544 0.000000 6 C 1.403570 2.419856 2.893773 2.490637 1.397798 7 H 1.092026 2.161467 3.461698 3.949050 3.389886 8 H 2.154595 1.091744 2.193686 3.483499 3.834576 9 H 3.394100 3.823275 3.486852 2.214801 1.092027 10 H 2.168000 3.404238 3.976117 3.462946 2.165931 11 C 4.171371 3.767319 2.499069 1.339439 2.462717 12 C 3.681383 2.462293 1.341208 2.490797 3.774112 13 H 4.057358 2.733948 2.134682 3.489066 4.645261 14 H 4.593492 3.467183 2.137604 2.778420 4.231336 15 H 4.872910 4.228918 2.790409 2.135628 3.471602 16 H 4.815192 4.636543 3.496799 2.135491 2.727251 17 S 2.748698 2.277863 2.751964 3.105121 2.927631 18 O 2.921319 2.847569 2.872010 2.449124 1.893484 19 O 3.148983 2.961507 3.901634 4.405941 3.995961 6 7 8 9 10 6 C 0.000000 7 H 2.163982 0.000000 8 H 3.406799 2.483062 0.000000 9 H 2.171339 4.300703 4.907662 0.000000 10 H 1.085168 2.498329 4.303549 2.517311 0.000000 11 C 3.652082 5.247358 4.665984 2.697270 4.497033 12 C 4.222820 4.534529 2.672529 4.662726 5.300255 13 H 4.875502 4.722593 2.490091 5.601474 5.934971 14 H 4.921543 5.508580 3.751355 4.957484 5.982864 15 H 4.568571 5.929201 4.962203 3.776162 5.472139 16 H 4.011232 5.871529 5.606457 2.518386 4.665284 17 S 3.061949 3.416219 2.768613 3.625769 3.847740 18 O 2.511751 3.786540 3.712116 2.282701 3.206124 19 O 3.697877 3.372451 3.098601 4.668203 4.238750 11 12 13 14 15 11 C 0.000000 12 C 2.977817 0.000000 13 H 4.056381 1.079240 0.000000 14 H 2.748528 1.079173 1.798940 0.000000 15 H 1.081455 2.751638 3.776779 2.151495 0.000000 16 H 1.080847 4.057921 5.136774 3.776869 1.803570 17 S 4.219419 3.644877 4.024075 4.408199 4.819711 18 O 3.402649 3.967851 4.666808 4.511272 4.222887 19 O 5.597473 4.747313 4.890537 5.624768 6.212920 16 17 18 19 16 H 0.000000 17 S 4.857335 0.000000 18 O 3.773686 1.483038 0.000000 19 O 6.215101 1.431279 2.624223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5651195 0.9463208 0.8609088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1007205312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.098287 0.005087 0.033906 Rot= 1.000000 -0.000015 0.000027 -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) = 0.604012615958E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077583 -0.001373046 0.000061069 2 6 0.001962878 0.000173464 -0.003537243 3 6 0.000044741 0.000187674 -0.000079420 4 6 -0.000043455 0.000199569 -0.000289070 5 6 0.003619520 0.002010552 -0.004344255 6 6 0.001008978 0.000637119 0.000832665 7 1 -0.000230835 0.000058847 0.000107959 8 1 0.000057101 -0.000042373 -0.000072379 9 1 0.000141226 0.000023274 -0.000136701 10 1 -0.000274049 0.000022218 0.000089209 11 6 -0.000005100 -0.000190573 0.000230200 12 6 -0.000089102 0.000056022 0.000177691 13 1 0.000006815 0.000009405 -0.000002996 14 1 -0.000033955 0.000001785 0.000058790 15 1 -0.000044338 -0.000052769 0.000097816 16 1 0.000027513 -0.000006670 -0.000016040 17 16 -0.001919025 0.001760678 0.003126643 18 8 -0.004097949 -0.002984878 0.003421044 19 8 -0.000208547 -0.000490299 0.000275017 ------------------------------------------------------------------- Cartesian Forces: Max 0.004344255 RMS 0.001397176 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 = 0.000005729 at pt 43 Maximum DWI gradient std dev = 0.037796338 at pt 39 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 0.30318 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519838 -0.382544 1.746884 2 6 0 0.173412 0.823718 1.115483 3 6 0 -1.103187 0.918281 0.376409 4 6 0 -1.611295 -0.371079 -0.165041 5 6 0 -0.694582 -1.532613 0.031332 6 6 0 0.077028 -1.589915 1.208948 7 1 0 1.233171 -0.378435 2.573521 8 1 0 0.580366 1.760619 1.501035 9 1 0 -0.910786 -2.442197 -0.534458 10 1 0 0.435952 -2.540007 1.589976 11 6 0 -2.783276 -0.513664 -0.796502 12 6 0 -1.729776 2.090013 0.195586 13 1 0 -1.366331 3.025154 0.593213 14 1 0 -2.654349 2.196773 -0.350420 15 1 0 -3.476917 0.300942 -0.955737 16 1 0 -3.135887 -1.453939 -1.196262 17 16 0 1.337603 0.379625 -0.759773 18 8 0 0.571851 -0.854906 -1.123037 19 8 0 2.705668 0.485017 -0.346915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404901 0.000000 3 C 2.490895 1.478134 0.000000 4 C 2.863096 2.500493 1.487882 0.000000 5 C 2.395954 2.735159 2.508569 1.492678 0.000000 6 C 1.393987 2.417364 2.894318 2.494763 1.409058 7 H 1.091874 2.166595 3.459385 3.948514 3.392798 8 H 2.158067 1.091807 2.192867 3.481856 3.825035 9 H 3.390189 3.816280 3.487049 2.217366 1.092797 10 H 2.164787 3.407156 3.975104 3.460571 2.173089 11 C 4.170920 3.766469 2.499777 1.338885 2.467025 12 C 3.685218 2.464111 1.340995 2.490194 3.771211 13 H 4.062141 2.736767 2.134282 3.488460 4.641142 14 H 4.596414 3.468485 2.137504 2.777803 4.230218 15 H 4.872922 4.229439 2.791113 2.134796 3.475287 16 H 4.813972 4.635013 3.497512 2.135505 2.733706 17 S 2.744626 2.251477 2.745636 3.100527 2.900393 18 O 2.909000 2.826217 2.863264 2.432688 1.842744 19 O 3.148732 2.943747 3.901063 4.404787 3.971851 6 7 8 9 10 6 C 0.000000 7 H 2.160187 0.000000 8 H 3.400697 2.480309 0.000000 9 H 2.177528 4.302929 4.902083 0.000000 10 H 1.084750 2.505057 4.303968 2.517238 0.000000 11 C 3.655337 5.244730 4.665311 2.700765 4.490520 12 C 4.222951 4.530659 2.673846 4.663115 5.298281 13 H 4.874554 4.718416 2.492552 5.600990 5.934035 14 H 4.922505 5.503993 3.752531 4.959227 5.979313 15 H 4.570747 5.924706 4.962653 3.779857 5.464630 16 H 4.015763 5.869978 5.605294 2.523037 4.658401 17 S 3.056796 3.420001 2.755323 3.615065 3.854678 18 O 2.494642 3.785354 3.704969 2.250361 3.196634 19 O 3.692668 3.382712 3.091761 4.656446 4.248991 11 12 13 14 15 11 C 0.000000 12 C 2.978798 0.000000 13 H 4.057373 1.079207 0.000000 14 H 2.749924 1.079053 1.798791 0.000000 15 H 1.081700 2.752966 3.778247 2.153417 0.000000 16 H 1.080860 4.058815 5.137686 3.778231 1.803818 17 S 4.216748 3.639637 4.017544 4.405143 4.819149 18 O 3.388207 3.963433 4.664432 4.507555 4.213845 19 O 5.597143 4.747998 4.890533 5.626714 6.215216 16 17 18 19 16 H 0.000000 17 S 4.854338 0.000000 18 O 3.756531 1.497466 0.000000 19 O 6.213269 1.432886 2.636463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704245 0.9499035 0.8625016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3856583326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000148 0.000001 0.000106 Rot= 1.000000 -0.000001 0.000039 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) = 0.468094081384E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-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 0.000182433 -0.002530027 0.000169072 2 6 0.004558826 0.000002893 -0.007849372 3 6 0.000002005 0.000369869 -0.000114512 4 6 -0.000099957 0.000512143 -0.000549775 5 6 0.008476163 0.004529975 -0.009516151 6 6 0.001948494 0.001225312 0.001450530 7 1 -0.000488845 0.000137382 0.000312531 8 1 0.000143190 -0.000107540 -0.000187826 9 1 0.000369041 0.000124452 -0.000307011 10 1 -0.000607235 -0.000017871 0.000233769 11 6 -0.000103158 -0.000403734 0.000454868 12 6 -0.000213438 0.000142632 0.000362475 13 1 0.000020394 0.000023444 -0.000019794 14 1 -0.000080715 0.000003638 0.000125020 15 1 -0.000115317 -0.000097217 0.000212206 16 1 0.000059662 -0.000015226 -0.000051004 17 16 -0.004504988 0.003896885 0.006875285 18 8 -0.009205507 -0.006727245 0.007699964 19 8 -0.000341048 -0.001069766 0.000699726 ------------------------------------------------------------------- Cartesian Forces: Max 0.009516151 RMS 0.003121693 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 = 0.000004623 at pt 69 Maximum DWI gradient std dev = 0.012291617 at pt 67 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.60633 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520081 -0.387877 1.747128 2 6 0 0.183227 0.823461 1.098732 3 6 0 -1.103245 0.918997 0.376271 4 6 0 -1.611546 -0.369914 -0.166059 5 6 0 -0.676226 -1.522870 0.011117 6 6 0 0.081087 -1.587084 1.211917 7 1 0 1.221754 -0.374899 2.583196 8 1 0 0.583867 1.758159 1.496480 9 1 0 -0.901509 -2.439034 -0.542209 10 1 0 0.420824 -2.542155 1.596782 11 6 0 -2.783598 -0.514512 -0.795603 12 6 0 -1.730264 2.090346 0.196310 13 1 0 -1.365792 3.025645 0.592595 14 1 0 -2.656219 2.196907 -0.347267 15 1 0 -3.479999 0.298845 -0.950563 16 1 0 -3.134513 -1.454436 -1.197691 17 16 0 1.333954 0.382805 -0.754319 18 8 0 0.557059 -0.865857 -1.110832 19 8 0 2.705289 0.483339 -0.345709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414648 0.000000 3 C 2.494465 1.478542 0.000000 4 C 2.864339 2.499010 1.487879 0.000000 5 C 2.394388 2.725222 2.505673 1.495166 0.000000 6 C 1.384653 2.415362 2.895063 2.499065 1.421114 7 H 1.091569 2.172151 3.456922 3.947913 3.396433 8 H 2.161566 1.091960 2.192124 3.480312 3.815663 9 H 3.386625 3.809622 3.487217 2.219663 1.093746 10 H 2.161797 3.410554 3.973916 3.457856 2.181007 11 C 4.170829 3.765731 2.500365 1.338261 2.471558 12 C 3.689265 2.465930 1.340745 2.489635 3.768371 13 H 4.067136 2.739571 2.133938 3.487946 4.637089 14 H 4.599618 3.469830 2.137355 2.777184 4.229131 15 H 4.873373 4.230137 2.791780 2.133964 3.479169 16 H 4.813062 4.633549 3.498084 2.135388 2.740269 17 S 2.741091 2.225342 2.739648 3.096547 2.873728 18 O 2.897891 2.806371 2.855484 2.416899 1.792046 19 O 3.148669 2.926241 3.900767 4.404018 3.948017 6 7 8 9 10 6 C 0.000000 7 H 2.156600 0.000000 8 H 3.394764 2.477457 0.000000 9 H 2.183637 4.305469 4.896839 0.000000 10 H 1.084298 2.512270 4.304573 2.516840 0.000000 11 C 3.658820 5.242006 4.664601 2.703748 4.483655 12 C 4.223262 4.526486 2.675069 4.663425 5.296089 13 H 4.873837 4.713978 2.494935 5.600541 5.933025 14 H 4.923666 5.499134 3.753673 4.960742 5.975469 15 H 4.573224 5.920124 4.963127 3.783034 5.456800 16 H 4.020434 5.868354 5.604077 2.526934 4.651089 17 S 3.052249 3.424283 2.742321 3.606253 3.862237 18 O 2.478282 3.785328 3.699224 2.219378 3.187430 19 O 3.687721 3.393514 3.085329 4.646275 4.259773 11 12 13 14 15 11 C 0.000000 12 C 2.979713 0.000000 13 H 4.058322 1.079196 0.000000 14 H 2.751186 1.078992 1.798706 0.000000 15 H 1.081913 2.754336 3.779767 2.155277 0.000000 16 H 1.080867 4.059635 5.138542 3.779457 1.804003 17 S 4.214394 3.634394 4.010911 4.402061 4.818683 18 O 3.373841 3.959747 4.662918 4.504299 4.204765 19 O 5.596963 4.748724 4.890545 5.628684 6.217529 16 17 18 19 16 H 0.000000 17 S 4.851725 0.000000 18 O 3.739207 1.513217 0.000000 19 O 6.211612 1.434443 2.649648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5752523 0.9532613 0.8639290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6488615745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000042 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.222892326315E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.72D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000348385 -0.003657774 0.000416751 2 6 0.007316756 -0.000201651 -0.012375266 3 6 -0.000107073 0.000520477 -0.000129197 4 6 -0.000248382 0.000800508 -0.000717757 5 6 0.013595691 0.007243202 -0.014909795 6 6 0.002889472 0.001753681 0.002074890 7 1 -0.000786810 0.000236365 0.000561401 8 1 0.000225577 -0.000165690 -0.000292255 9 1 0.000533139 0.000200779 -0.000427407 10 1 -0.000997957 -0.000071250 0.000394083 11 6 -0.000229850 -0.000603397 0.000687587 12 6 -0.000322436 0.000228051 0.000563581 13 1 0.000037635 0.000039015 -0.000041922 14 1 -0.000126378 0.000004046 0.000194168 15 1 -0.000182953 -0.000146143 0.000318450 16 1 0.000091660 -0.000022551 -0.000084865 17 16 -0.007041387 0.006678234 0.010822434 18 8 -0.014615117 -0.011164418 0.011721633 19 8 -0.000379974 -0.001671485 0.001223484 ------------------------------------------------------------------- Cartesian Forces: Max 0.014909795 RMS 0.004943623 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 = 0.000002568 at pt 17 Maximum DWI gradient std dev = 0.006570536 at pt 12 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.90952 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520468 -0.392895 1.747665 2 6 0 0.193137 0.823157 1.081992 3 6 0 -1.103407 0.919652 0.376121 4 6 0 -1.611910 -0.368828 -0.166940 5 6 0 -0.657859 -1.513053 -0.008999 6 6 0 0.084982 -1.584543 1.214758 7 1 0 1.209589 -0.371018 2.593355 8 1 0 0.587490 1.755694 1.491779 9 1 0 -0.893391 -2.436041 -0.548893 10 1 0 0.404816 -2.544330 1.603618 11 6 0 -2.783940 -0.515326 -0.794679 12 6 0 -1.730696 2.090666 0.197074 13 1 0 -1.365150 3.026205 0.591830 14 1 0 -2.658142 2.196964 -0.344041 15 1 0 -3.483059 0.296677 -0.945552 16 1 0 -3.133087 -1.454896 -1.199107 17 16 0 1.330384 0.386313 -0.748836 18 8 0 0.542280 -0.877396 -1.099198 19 8 0 2.704972 0.481637 -0.344414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424446 0.000000 3 C 2.498176 1.479389 0.000000 4 C 2.865890 2.497770 1.487842 0.000000 5 C 2.393548 2.715204 2.502975 1.498135 0.000000 6 C 1.376104 2.413782 2.895958 2.503297 1.433354 7 H 1.091128 2.177945 3.454259 3.947162 3.400566 8 H 2.164810 1.092275 2.191527 3.478837 3.806302 9 H 3.383433 3.802985 3.487182 2.221605 1.094928 10 H 2.159351 3.414215 3.972487 3.454687 2.189370 11 C 4.171045 3.765159 2.500826 1.337600 2.476484 12 C 3.693257 2.467954 1.340456 2.489122 3.765666 13 H 4.072070 2.742616 2.133683 3.487531 4.633154 14 H 4.602842 3.471413 2.137138 2.776554 4.228192 15 H 4.874131 4.231139 2.792430 2.133151 3.483391 16 H 4.812460 4.632138 3.498489 2.135156 2.747088 17 S 2.737818 2.199112 2.733737 3.092885 2.847466 18 O 2.887879 2.787717 2.848549 2.401724 1.741530 19 O 3.148596 2.908708 3.900612 4.403437 3.924274 6 7 8 9 10 6 C 0.000000 7 H 2.153581 0.000000 8 H 3.389165 2.474547 0.000000 9 H 2.189230 4.308198 4.891624 0.000000 10 H 1.083834 2.520025 4.305355 2.516022 0.000000 11 C 3.662210 5.239072 4.663900 2.706240 4.476254 12 C 4.223687 4.521873 2.676277 4.663542 5.293578 13 H 4.873389 4.709194 2.497381 5.599994 5.931893 14 H 4.924873 5.493830 3.754874 4.961960 5.971176 15 H 4.575680 5.915288 4.963737 3.785693 5.448409 16 H 4.024863 5.866549 5.602807 2.530151 4.643155 17 S 3.048115 3.429050 2.729002 3.598727 3.870321 18 O 2.462432 3.786379 3.694369 2.189374 3.178486 19 O 3.682996 3.404949 3.078726 4.637119 4.271068 11 12 13 14 15 11 C 0.000000 12 C 2.980620 0.000000 13 H 4.059288 1.079208 0.000000 14 H 2.752348 1.079008 1.798701 0.000000 15 H 1.082072 2.755860 3.781456 2.157173 0.000000 16 H 1.080859 4.060423 5.139390 3.780581 1.804101 17 S 4.212211 3.629019 4.004038 4.398938 4.818295 18 O 3.359697 3.956783 4.662184 4.501627 4.195880 19 O 5.596859 4.749456 4.890528 5.630749 6.219912 16 17 18 19 16 H 0.000000 17 S 4.849265 0.000000 18 O 3.721801 1.529975 0.000000 19 O 6.209959 1.436014 2.663439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5797402 0.9564776 0.8652359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8988259229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126966238508E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-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 0.000557760 -0.004368734 0.000753271 2 6 0.009859885 -0.000448081 -0.016379121 3 6 -0.000206202 0.000622972 -0.000213928 4 6 -0.000373446 0.001016460 -0.000835537 5 6 0.018012331 0.009590750 -0.019434451 6 6 0.003558399 0.002037282 0.002452367 7 1 -0.001088453 0.000343257 0.000803359 8 1 0.000321493 -0.000215681 -0.000416161 9 1 0.000628740 0.000262092 -0.000493580 10 1 -0.001388085 -0.000113932 0.000529077 11 6 -0.000349812 -0.000790081 0.000940733 12 6 -0.000384836 0.000305197 0.000800642 13 1 0.000059657 0.000055817 -0.000069689 14 1 -0.000173323 -0.000001051 0.000274305 15 1 -0.000249109 -0.000198603 0.000417994 16 1 0.000126711 -0.000030535 -0.000115158 17 16 -0.009327412 0.009627101 0.014478258 18 8 -0.019145909 -0.015400394 0.014765060 19 8 -0.000438391 -0.002293836 0.001742558 ------------------------------------------------------------------- Cartesian Forces: Max 0.019434451 RMS 0.006532817 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 = 0.000006734 at pt 27 Maximum DWI gradient std dev = 0.005463855 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.21272 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520976 -0.397387 1.748419 2 6 0 0.203335 0.822675 1.065115 3 6 0 -1.103602 0.920260 0.375861 4 6 0 -1.612289 -0.367797 -0.167760 5 6 0 -0.639466 -1.503231 -0.028831 6 6 0 0.088583 -1.582335 1.217266 7 1 0 1.196477 -0.366701 2.604041 8 1 0 0.591620 1.753208 1.486423 9 1 0 -0.886160 -2.433058 -0.554747 10 1 0 0.387741 -2.546475 1.610434 11 6 0 -2.784305 -0.516155 -0.793676 12 6 0 -1.731071 2.090985 0.197940 13 1 0 -1.364351 3.026862 0.590883 14 1 0 -2.660250 2.196908 -0.340456 15 1 0 -3.486250 0.294301 -0.940414 16 1 0 -3.131514 -1.455360 -1.200554 17 16 0 1.326752 0.390162 -0.743212 18 8 0 0.527696 -0.889432 -1.088120 19 8 0 2.704638 0.479813 -0.343026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433998 0.000000 3 C 2.501872 1.480770 0.000000 4 C 2.867654 2.496737 1.487742 0.000000 5 C 2.393353 2.704972 2.500501 1.501631 0.000000 6 C 1.368645 2.412549 2.896937 2.507262 1.445362 7 H 1.090565 2.183859 3.451292 3.946143 3.405055 8 H 2.167646 1.092775 2.191102 3.477384 3.796836 9 H 3.380616 3.796150 3.486840 2.223133 1.096368 10 H 2.157631 3.417975 3.970708 3.450903 2.197886 11 C 4.171479 3.764779 2.501173 1.336938 2.481862 12 C 3.696985 2.470330 1.340139 2.488666 3.763165 13 H 4.076742 2.746084 2.133541 3.487223 4.629389 14 H 4.605863 3.473366 2.136843 2.775926 4.227495 15 H 4.875050 4.232536 2.793101 2.132393 3.488020 16 H 4.812113 4.630758 3.498725 2.134830 2.754183 17 S 2.734545 2.172368 2.727627 3.089273 2.821576 18 O 2.878907 2.770008 2.842421 2.387195 1.691481 19 O 3.148333 2.890836 3.900447 4.402843 3.900540 6 7 8 9 10 6 C 0.000000 7 H 2.151357 0.000000 8 H 3.383982 2.471626 0.000000 9 H 2.194057 4.311050 4.886208 0.000000 10 H 1.083348 2.528383 4.306300 2.514696 0.000000 11 C 3.665257 5.235785 4.663232 2.708239 4.468089 12 C 4.224150 4.516645 2.677532 4.663408 5.290609 13 H 4.873199 4.703925 2.500002 5.599273 5.930548 14 H 4.925978 5.487850 3.756198 4.962852 5.966231 15 H 4.577857 5.909993 4.964572 3.787835 5.439176 16 H 4.028771 5.864437 5.601471 2.532700 4.634365 17 S 3.044221 3.434227 2.714699 3.592084 3.878818 18 O 2.446985 3.788478 3.689973 2.160152 3.169790 19 O 3.678411 3.417065 3.071362 4.628550 4.282807 11 12 13 14 15 11 C 0.000000 12 C 2.981573 0.000000 13 H 4.060325 1.079237 0.000000 14 H 2.753454 1.079103 1.798769 0.000000 15 H 1.082173 2.757639 3.783412 2.159199 0.000000 16 H 1.080838 4.061230 5.140274 3.781656 1.804114 17 S 4.210077 3.623376 3.996753 4.395764 4.817994 18 O 3.345950 3.954600 4.662215 4.499722 4.187458 19 O 5.596743 4.750162 4.890431 5.632979 6.222410 16 17 18 19 16 H 0.000000 17 S 4.846777 0.000000 18 O 3.704420 1.547518 0.000000 19 O 6.208133 1.437622 2.677513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5840087 0.9596295 0.8664584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1424080133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557958426964E-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=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.95D-05 Max=5.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.93D-08 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000744300 -0.004450740 0.001049311 2 6 0.011904302 -0.000787314 -0.019336206 3 6 -0.000219981 0.000671598 -0.000413425 4 6 -0.000388552 0.001143362 -0.000931196 5 6 0.020903868 0.011089043 -0.022150961 6 6 0.003773438 0.002044281 0.002418556 7 1 -0.001357945 0.000445127 0.000996692 8 1 0.000437500 -0.000251019 -0.000568273 9 1 0.000656962 0.000305950 -0.000508557 10 1 -0.001722648 -0.000132925 0.000615327 11 6 -0.000443599 -0.000968349 0.001213245 12 6 -0.000386890 0.000364727 0.001078866 13 1 0.000086373 0.000072210 -0.000100869 14 1 -0.000221632 -0.000012714 0.000369633 15 1 -0.000311447 -0.000253352 0.000511825 16 1 0.000164269 -0.000040059 -0.000139913 17 16 -0.011265016 0.012271428 0.017445026 18 8 -0.021765509 -0.018578742 0.016272094 19 8 -0.000587797 -0.002932511 0.002178825 ------------------------------------------------------------------- Cartesian Forces: Max 0.022150961 RMS 0.007617205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009399 at pt 28 Maximum DWI gradient std dev = 0.004710221 at pt 25 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.51592 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521567 -0.401250 1.749303 2 6 0 0.214039 0.821916 1.047845 3 6 0 -1.103739 0.920833 0.375400 4 6 0 -1.612591 -0.366800 -0.168583 5 6 0 -0.621167 -1.493518 -0.048173 6 6 0 0.091810 -1.580432 1.219329 7 1 0 1.182141 -0.361827 2.615314 8 1 0 0.596633 1.750680 1.479911 9 1 0 -0.879664 -2.430025 -0.559933 10 1 0 0.369348 -2.548512 1.617233 11 6 0 -2.784695 -0.517053 -0.792526 12 6 0 -1.731381 2.091308 0.198980 13 1 0 -1.363330 3.027631 0.589715 14 1 0 -2.662677 2.196709 -0.336181 15 1 0 -3.489723 0.291580 -0.934847 16 1 0 -3.129702 -1.455878 -1.202068 17 16 0 1.322911 0.394406 -0.737313 18 8 0 0.513573 -0.901888 -1.077685 19 8 0 2.704200 0.477750 -0.341528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443173 0.000000 3 C 2.505420 1.482736 0.000000 4 C 2.869513 2.495861 1.487564 0.000000 5 C 2.393703 2.694450 2.498276 1.505627 0.000000 6 C 1.362364 2.411560 2.897910 2.510813 1.456864 7 H 1.089903 2.189846 3.447851 3.944697 3.409811 8 H 2.170025 1.093463 2.190856 3.475906 3.787202 9 H 3.378158 3.788965 3.486160 2.224238 1.098073 10 H 2.156699 3.421711 3.968437 3.446315 2.206289 11 C 4.172010 3.764599 2.501436 1.336304 2.487648 12 C 3.700287 2.473174 1.339803 2.488275 3.760936 13 H 4.081017 2.750119 2.133522 3.487020 4.625850 14 H 4.608475 3.475785 2.136468 2.775311 4.227113 15 H 4.875974 4.234404 2.793856 2.131725 3.493047 16 H 4.811922 4.629369 3.498813 2.134434 2.761455 17 S 2.731021 2.144563 2.721008 3.085459 2.796178 18 O 2.870987 2.753017 2.837158 2.373470 1.642424 19 O 3.147713 2.872231 3.900091 4.402029 3.876857 6 7 8 9 10 6 C 0.000000 7 H 2.150023 0.000000 8 H 3.379210 2.468734 0.000000 9 H 2.198032 4.314010 4.880442 0.000000 10 H 1.082836 2.537399 4.307385 2.512792 0.000000 11 C 3.667780 5.231946 4.662613 2.709742 4.458896 12 C 4.224549 4.510560 2.678892 4.663027 5.287006 13 H 4.873201 4.697967 2.502899 5.598360 5.928856 14 H 4.926825 5.480881 3.757689 4.963453 5.960379 15 H 4.579550 5.903973 4.965716 3.789472 5.428781 16 H 4.031974 5.861855 5.600053 2.534555 4.624463 17 S 3.040402 3.439740 2.698711 3.586114 3.887664 18 O 2.431991 3.791688 3.685691 2.131755 3.161448 19 O 3.673822 3.429937 3.062652 4.620275 4.294943 11 12 13 14 15 11 C 0.000000 12 C 2.982633 0.000000 13 H 4.061484 1.079276 0.000000 14 H 2.754568 1.079267 1.798894 0.000000 15 H 1.082223 2.759774 3.785738 2.161463 0.000000 16 H 1.080809 4.062114 5.141246 3.782759 1.804060 17 S 4.207877 3.617295 3.988830 4.392507 4.817784 18 O 3.332864 3.953342 4.663057 4.498855 4.179850 19 O 5.596516 4.750800 4.890185 5.635443 6.225060 16 17 18 19 16 H 0.000000 17 S 4.844101 0.000000 18 O 3.687252 1.565650 0.000000 19 O 6.205953 1.439288 2.691501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5881635 0.9627896 0.8676270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3848253426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103345502636E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000839194 -0.003947462 0.001187111 2 6 0.013270733 -0.001207302 -0.021021204 3 6 -0.000088134 0.000672505 -0.000725332 4 6 -0.000262755 0.001182076 -0.001012180 5 6 0.021687358 0.011412144 -0.022553477 6 6 0.003514737 0.001860360 0.002017288 7 1 -0.001568289 0.000531665 0.001111389 8 1 0.000566664 -0.000267940 -0.000739112 9 1 0.000619704 0.000323055 -0.000475916 10 1 -0.001960415 -0.000120619 0.000646344 11 6 -0.000500646 -0.001142349 0.001495953 12 6 -0.000327033 0.000396052 0.001392824 13 1 0.000116941 0.000085633 -0.000131076 14 1 -0.000269051 -0.000029463 0.000480023 15 1 -0.000365069 -0.000306875 0.000597372 16 1 0.000200656 -0.000051738 -0.000155891 17 16 -0.012767000 0.014335786 0.019478289 18 8 -0.021846643 -0.020146702 0.015914244 19 8 -0.000860953 -0.003578828 0.002493348 ------------------------------------------------------------------- Cartesian Forces: Max 0.022553477 RMS 0.008046752 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 = 0.000010602 at pt 19 Maximum DWI gradient std dev = 0.004272128 at pt 25 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.81911 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522185 -0.404444 1.750209 2 6 0 0.225525 0.820786 1.029798 3 6 0 -1.103694 0.921390 0.374634 4 6 0 -1.612731 -0.365816 -0.169464 5 6 0 -0.603262 -1.484119 -0.066745 6 6 0 0.094601 -1.578759 1.220915 7 1 0 1.166176 -0.356214 2.627264 8 1 0 0.602938 1.748082 1.471696 9 1 0 -0.873893 -2.426994 -0.564513 10 1 0 0.349286 -2.550332 1.624101 11 6 0 -2.785113 -0.518090 -0.791141 12 6 0 -1.731610 2.091637 0.200295 13 1 0 -1.361982 3.028525 0.588284 14 1 0 -2.665582 2.196325 -0.330773 15 1 0 -3.493642 0.288351 -0.928520 16 1 0 -3.127557 -1.456517 -1.203666 17 16 0 1.318693 0.399176 -0.730967 18 8 0 0.500321 -0.914704 -1.068134 19 8 0 2.703552 0.475287 -0.339879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451959 0.000000 3 C 2.508690 1.485323 0.000000 4 C 2.871323 2.495083 1.487300 0.000000 5 C 2.394504 2.683632 2.496342 1.510026 0.000000 6 C 1.357201 2.410701 2.898767 2.513835 1.467664 7 H 1.089163 2.195916 3.443679 3.942601 3.414786 8 H 2.171971 1.094346 2.190789 3.474357 3.777412 9 H 3.376045 3.781351 3.485180 2.224949 1.100012 10 H 2.156532 3.425339 3.965498 3.440712 2.214299 11 C 4.172480 3.764618 2.501660 1.335720 2.493679 12 C 3.703005 2.476594 1.339459 2.487956 3.759057 13 H 4.084780 2.754855 2.133629 3.486919 4.622626 14 H 4.610460 3.478759 2.136013 2.774722 4.227120 15 H 4.876722 4.236827 2.794781 2.131180 3.498371 16 H 4.811741 4.627918 3.498785 2.133987 2.768649 17 S 2.726988 2.114962 2.713489 3.081192 2.771624 18 O 2.864245 2.736559 2.832964 2.360905 1.595276 19 O 3.146547 2.852368 3.899315 4.400772 3.853425 6 7 8 9 10 6 C 0.000000 7 H 2.149583 0.000000 8 H 3.374784 2.465894 0.000000 9 H 2.201190 4.317111 4.874262 0.000000 10 H 1.082302 2.547116 4.308587 2.510261 0.000000 11 C 3.669624 5.227272 4.662065 2.710726 4.448355 12 C 4.224750 4.503256 2.680411 4.662470 5.282540 13 H 4.873286 4.690999 2.506164 5.597307 5.926634 14 H 4.927231 5.472459 3.759393 4.963856 5.953295 15 H 4.580574 5.896861 4.967275 3.790604 5.416834 16 H 4.034332 5.858569 5.598536 2.535615 4.613148 17 S 3.036523 3.445517 2.680219 3.580835 3.896882 18 O 2.417710 3.796214 3.681262 2.104547 3.153763 19 O 3.669033 3.443669 3.051949 4.612136 4.307453 11 12 13 14 15 11 C 0.000000 12 C 2.983871 0.000000 13 H 4.062830 1.079314 0.000000 14 H 2.755772 1.079489 1.799054 0.000000 15 H 1.082236 2.762394 3.788565 2.164106 0.000000 16 H 1.080782 4.063148 5.142367 3.783996 1.803965 17 S 4.205499 3.610543 3.979939 4.389117 4.817664 18 O 3.320858 3.953291 4.664863 4.499461 4.173557 19 O 5.596059 4.751320 4.889691 5.638232 6.227894 16 17 18 19 16 H 0.000000 17 S 4.841093 0.000000 18 O 3.670617 1.584202 0.000000 19 O 6.203211 1.441033 2.704932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5922874 0.9660282 0.8687656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6289284774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151136823535E-01 A.U. after 15 cycles NFock= 14 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=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.57D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000794915 -0.003038007 0.001095519 2 6 0.013848463 -0.001637759 -0.021392556 3 6 0.000221521 0.000637633 -0.001124678 4 6 -0.000014753 0.001141363 -0.001072245 5 6 0.020083975 0.010412324 -0.020562960 6 6 0.002856188 0.001599995 0.001426316 7 1 -0.001698182 0.000595036 0.001128192 8 1 0.000692733 -0.000264473 -0.000905102 9 1 0.000519959 0.000301937 -0.000399914 10 1 -0.002071486 -0.000074334 0.000629526 11 6 -0.000517862 -0.001309851 0.001776190 12 6 -0.000208202 0.000388267 0.001733212 13 1 0.000150195 0.000093186 -0.000154966 14 1 -0.000311464 -0.000048723 0.000601700 15 1 -0.000403103 -0.000354079 0.000667183 16 1 0.000230033 -0.000065799 -0.000157937 17 16 -0.013725869 0.015717911 0.020414771 18 8 -0.019194541 -0.019874741 0.013616030 19 8 -0.001252520 -0.004219885 0.002681718 ------------------------------------------------------------------- Cartesian Forces: Max 0.021392556 RMS 0.007794607 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= -0.0014176782 Current lowest Hessian eigenvalue = 0.0001625958 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010721 at pt 19 Maximum DWI gradient std dev = 0.004578448 at pt 36 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 2.12222 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522744 -0.406927 1.750993 2 6 0 0.238140 0.819190 1.010463 3 6 0 -1.103283 0.921952 0.373402 4 6 0 -1.612614 -0.364825 -0.170462 5 6 0 -0.586325 -1.475406 -0.084093 6 6 0 0.096851 -1.577204 1.222053 7 1 0 1.148037 -0.349584 2.639956 8 1 0 0.611051 1.745389 1.461115 9 1 0 -0.869018 -2.424149 -0.568421 10 1 0 0.327122 -2.551760 1.631251 11 6 0 -2.785566 -0.519362 -0.789387 12 6 0 -1.731720 2.091962 0.202046 13 1 0 -1.360135 3.029554 0.586541 14 1 0 -2.669192 2.195700 -0.323562 15 1 0 -3.498197 0.284396 -0.921031 16 1 0 -3.124977 -1.457377 -1.205312 17 16 0 1.313891 0.404711 -0.723964 18 8 0 0.488627 -0.927812 -1.059941 19 8 0 2.702549 0.472176 -0.337997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460393 0.000000 3 C 2.511502 1.488564 0.000000 4 C 2.872893 2.494347 1.486944 0.000000 5 C 2.395667 2.672633 2.494769 1.514634 0.000000 6 C 1.353037 2.409862 2.899364 2.516193 1.477535 7 H 1.088364 2.202088 3.438388 3.939527 3.419931 8 H 2.173544 1.095442 2.190915 3.472712 3.767611 9 H 3.374294 3.773317 3.484007 2.225336 1.102090 10 H 2.157061 3.428789 3.961681 3.433865 2.221560 11 C 4.172659 3.764835 2.501908 1.335203 2.499624 12 C 3.704901 2.480693 1.339111 2.487720 3.757648 13 H 4.087859 2.760417 2.133867 3.486920 4.619870 14 H 4.611496 3.482381 2.135477 2.774182 4.227611 15 H 4.877049 4.239917 2.796006 2.130791 3.503765 16 H 4.811346 4.626335 3.498685 2.133501 2.775286 17 S 2.722147 2.082612 2.704530 3.076196 2.748654 18 O 2.858991 2.720538 2.830243 2.350179 1.551664 19 O 3.144559 2.830561 3.897787 4.398781 3.830697 6 7 8 9 10 6 C 0.000000 7 H 2.149998 0.000000 8 H 3.370634 2.463114 0.000000 9 H 2.203637 4.320418 4.867717 0.000000 10 H 1.081770 2.557531 4.309878 2.507108 0.000000 11 C 3.670592 5.221346 4.661637 2.711125 4.436097 12 C 4.224555 4.494169 2.682153 4.661881 5.276894 13 H 4.873285 4.682522 2.509888 5.596250 5.923624 14 H 4.926938 5.461881 3.761362 4.964231 5.944541 15 H 4.580692 5.888128 4.969411 3.791192 5.402869 16 H 4.035670 5.854224 5.596914 2.535672 4.600082 17 S 3.032517 3.451438 2.658190 3.576553 3.906593 18 O 2.404724 3.802421 3.676508 2.079380 3.147349 19 O 3.663793 3.458323 3.038460 4.604116 4.320275 11 12 13 14 15 11 C 0.000000 12 C 2.985388 0.000000 13 H 4.064460 1.079348 0.000000 14 H 2.757190 1.079758 1.799230 0.000000 15 H 1.082220 2.765689 3.792094 2.167327 0.000000 16 H 1.080771 4.064434 5.143730 3.785525 1.803852 17 S 4.202826 3.602785 3.969590 4.385535 4.817625 18 O 3.310646 3.954944 4.667930 4.502266 4.169354 19 O 5.595204 4.751642 4.888799 5.641484 6.230927 16 17 18 19 16 H 0.000000 17 S 4.837626 0.000000 18 O 3.655094 1.602983 0.000000 19 O 6.199635 1.442877 2.717097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5964282 0.9694171 0.8698903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8741577872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 0.000042 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195166631090E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.96D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000591393 -0.001922060 0.000754661 2 6 0.013538361 -0.001969732 -0.020441930 3 6 0.000705619 0.000579029 -0.001579505 4 6 0.000308659 0.001026414 -0.001102053 5 6 0.016247530 0.008174170 -0.016526830 6 6 0.001892046 0.001346120 0.000859556 7 1 -0.001725533 0.000628081 0.001033896 8 1 0.000791130 -0.000239143 -0.001030605 9 1 0.000367741 0.000237018 -0.000288460 10 1 -0.002031826 0.000004332 0.000580465 11 6 -0.000499508 -0.001458313 0.002038317 12 6 -0.000034192 0.000331759 0.002088207 13 1 0.000184271 0.000091838 -0.000166215 14 1 -0.000342429 -0.000067459 0.000727250 15 1 -0.000416934 -0.000388198 0.000708607 16 1 0.000244524 -0.000082172 -0.000138506 17 16 -0.013992541 0.016385322 0.020072612 18 8 -0.014106257 -0.017841600 0.009651008 19 8 -0.001722055 -0.004835407 0.002759525 ------------------------------------------------------------------- Cartesian Forces: Max 0.020441930 RMS 0.006959236 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 = 0.000009798 at pt 29 Maximum DWI gradient std dev = 0.005449941 at pt 36 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30295 NET REACTION COORDINATE UP TO THIS POINT = 2.42517 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523096 -0.408582 1.751421 2 6 0 0.252187 0.817058 0.989380 3 6 0 -1.102203 0.922543 0.371438 4 6 0 -1.612103 -0.363830 -0.171656 5 6 0 -0.571352 -1.468032 -0.099450 6 6 0 0.098308 -1.575640 1.222842 7 1 0 1.127222 -0.341572 2.653229 8 1 0 0.621543 1.742629 1.447472 9 1 0 -0.865424 -2.421859 -0.571435 10 1 0 0.302567 -2.552479 1.639058 11 6 0 -2.786069 -0.521005 -0.787049 12 6 0 -1.731632 2.092253 0.204502 13 1 0 -1.357507 3.030708 0.584481 14 1 0 -2.673811 2.194753 -0.313512 15 1 0 -3.503572 0.279440 -0.911933 16 1 0 -3.121895 -1.458626 -1.206812 17 16 0 1.308275 0.411364 -0.716133 18 8 0 0.479651 -0.941047 -1.053912 19 8 0 2.700981 0.468020 -0.335744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468432 0.000000 3 C 2.513533 1.492431 0.000000 4 C 2.873900 2.493607 1.486508 0.000000 5 C 2.397076 2.661842 2.493669 1.519091 0.000000 6 C 1.349765 2.408980 2.899488 2.517660 1.486095 7 H 1.087528 2.208281 3.431457 3.935019 3.425100 8 H 2.174808 1.096793 2.191275 3.471011 3.758232 9 H 3.372971 3.765074 3.482829 2.225496 1.104099 10 H 2.158137 3.431968 3.956769 3.425614 2.227593 11 C 4.172175 3.765251 2.502265 1.334770 2.504920 12 C 3.705527 2.485496 1.338756 2.487595 3.756895 13 H 4.089883 2.766822 2.134228 3.487041 4.617842 14 H 4.611021 3.486694 2.134860 2.773751 4.228729 15 H 4.876565 4.243789 2.797713 2.130602 3.508804 16 H 4.810373 4.624546 3.498570 2.132978 2.780577 17 S 2.716181 2.046628 2.693422 3.070177 2.728631 18 O 2.855748 2.705128 2.829638 2.342432 1.514370 19 O 3.141317 2.806131 3.894984 4.395633 3.809500 6 7 8 9 10 6 C 0.000000 7 H 2.151185 0.000000 8 H 3.366771 2.460378 0.000000 9 H 2.205515 4.323968 4.861072 0.000000 10 H 1.081283 2.568406 4.311196 2.503507 0.000000 11 C 3.670361 5.213594 4.661431 2.710832 4.421828 12 C 4.223640 4.482501 2.684146 4.661502 5.269673 13 H 4.872920 4.671817 2.514068 5.595425 5.919457 14 H 4.925534 5.448151 3.763620 4.964865 5.933597 15 H 4.579533 5.877099 4.972352 3.791145 5.386467 16 H 4.035667 5.848309 5.595228 2.534399 4.585022 17 S 3.028502 3.457209 2.631549 3.573942 3.916981 18 O 2.394104 3.810724 3.671399 2.057866 3.143272 19 O 3.657819 3.473632 3.021349 4.596324 4.333088 11 12 13 14 15 11 C 0.000000 12 C 2.987328 0.000000 13 H 4.066516 1.079376 0.000000 14 H 2.759018 1.080068 1.799408 0.000000 15 H 1.082183 2.769926 3.796620 2.171412 0.000000 16 H 1.080793 4.066126 5.145475 3.787603 1.803748 17 S 4.199762 3.593604 3.957140 4.381734 4.817636 18 O 3.303419 3.959076 4.672721 4.508409 4.168430 19 O 5.593708 4.751637 4.887281 5.645395 6.234102 16 17 18 19 16 H 0.000000 17 S 4.833636 0.000000 18 O 3.641757 1.621644 0.000000 19 O 6.194885 1.444830 2.726819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005599 0.9730177 0.8710096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1144436312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 0.000034 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232501294030E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239313 -0.000786571 0.000206088 2 6 0.012225844 -0.002058459 -0.018123951 3 6 0.001299912 0.000505349 -0.002043312 4 6 0.000652812 0.000830843 -0.001104140 5 6 0.011055589 0.005173413 -0.011391758 6 6 0.000722681 0.001140208 0.000496014 7 1 -0.001624327 0.000622088 0.000824703 8 1 0.000826463 -0.000190257 -0.001065632 9 1 0.000193670 0.000139837 -0.000161394 10 1 -0.001827433 0.000105862 0.000517270 11 6 -0.000455351 -0.001563250 0.002261145 12 6 0.000184392 0.000224176 0.002435266 13 1 0.000215102 0.000078609 -0.000156302 14 1 -0.000351491 -0.000081603 0.000841907 15 1 -0.000396758 -0.000400293 0.000705525 16 1 0.000234067 -0.000100234 -0.000088163 17 16 -0.013374067 0.016267304 0.018197809 18 8 -0.007632030 -0.014519067 0.004901288 19 8 -0.002188388 -0.005387956 0.002747638 ------------------------------------------------------------------- Cartesian Forces: Max 0.018197809 RMS 0.005782807 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 = 0.000007794 at pt 33 Maximum DWI gradient std dev = 0.006714626 at pt 36 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30256 NET REACTION COORDINATE UP TO THIS POINT = 2.72773 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522980 -0.409172 1.751134 2 6 0 0.267444 0.814507 0.966819 3 6 0 -1.100045 0.923174 0.368364 4 6 0 -1.610992 -0.362902 -0.173165 5 6 0 -0.559580 -1.462858 -0.111871 6 6 0 0.098462 -1.573925 1.223482 7 1 0 1.103988 -0.331947 2.666217 8 1 0 0.634538 1.740014 1.430709 9 1 0 -0.863517 -2.420620 -0.573298 10 1 0 0.276127 -2.551968 1.647981 11 6 0 -2.786634 -0.523182 -0.783833 12 6 0 -1.731203 2.092450 0.208054 13 1 0 -1.353734 3.031888 0.582327 14 1 0 -2.679700 2.193433 -0.299323 15 1 0 -3.509767 0.273285 -0.900944 16 1 0 -3.118445 -1.460520 -1.207581 17 16 0 1.301748 0.419480 -0.707638 18 8 0 0.474935 -0.954038 -1.050959 19 8 0 2.698583 0.462255 -0.332946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475751 0.000000 3 C 2.514241 1.496657 0.000000 4 C 2.873831 2.492866 1.486040 0.000000 5 C 2.398537 2.652156 2.493166 1.522868 0.000000 6 C 1.347324 2.408120 2.898819 2.517823 1.492823 7 H 1.086696 2.214071 3.422457 3.928633 3.429896 8 H 2.175803 1.098414 2.191935 3.469448 3.750181 9 H 3.372133 3.757271 3.481901 2.225540 1.105713 10 H 2.159433 3.434707 3.950681 3.416109 2.231960 11 C 4.170444 3.765845 2.502816 1.334443 2.508843 12 C 3.704126 2.490673 1.338382 2.487676 3.757029 13 H 4.090117 2.773595 2.134668 3.487341 4.616852 14 H 4.608154 3.491448 2.134168 2.773608 4.230663 15 H 4.874660 4.248386 2.800047 2.130667 3.512895 16 H 4.808254 4.622555 3.498506 2.132415 2.783591 17 S 2.709005 2.007396 2.679571 3.062979 2.713426 18 O 2.854981 2.691140 2.831778 2.339028 1.486945 19 O 3.136244 2.779192 3.890226 4.390769 3.790852 6 7 8 9 10 6 C 0.000000 7 H 2.152923 0.000000 8 H 3.363408 2.457617 0.000000 9 H 2.206969 4.327596 4.855006 0.000000 10 H 1.080894 2.578885 4.312397 2.500024 0.000000 11 C 3.668399 5.203494 4.661616 2.709793 4.405701 12 C 4.221501 4.467501 2.686228 4.661673 5.260549 13 H 4.871700 4.658151 2.518316 5.595143 5.913671 14 H 4.922408 5.430309 3.766002 4.966192 5.920113 15 H 4.576536 5.863247 4.976260 3.790397 5.367687 16 H 4.033785 5.840284 5.593645 2.531563 4.568218 17 S 3.025027 3.462174 2.600290 3.573877 3.928148 18 O 2.387273 3.821008 3.666342 2.042174 3.142798 19 O 3.650908 3.488333 3.000572 4.588823 4.344871 11 12 13 14 15 11 C 0.000000 12 C 2.989867 0.000000 13 H 4.069166 1.079400 0.000000 14 H 2.761554 1.080405 1.799583 0.000000 15 H 1.082125 2.775343 3.802428 2.176678 0.000000 16 H 1.080862 4.068422 5.147786 3.790620 1.803673 17 S 4.196342 3.582752 3.942115 4.377849 4.817616 18 O 3.300731 3.966516 4.679664 4.519209 4.172130 19 O 5.591243 4.751128 4.884875 5.650136 6.237142 16 17 18 19 16 H 0.000000 17 S 4.829333 0.000000 18 O 3.632276 1.639525 0.000000 19 O 6.188689 1.446849 2.732406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6045055 0.9768317 0.8721269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3374084191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 0.000017 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262105583390E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205906 0.000173147 -0.000405297 2 6 0.009884588 -0.001748966 -0.014485496 3 6 0.001821330 0.000421165 -0.002420845 4 6 0.000967152 0.000554571 -0.001113543 5 6 0.006249270 0.002371319 -0.006761408 6 6 -0.000484138 0.001005677 0.000396841 7 1 -0.001378937 0.000567379 0.000533116 8 1 0.000757047 -0.000119378 -0.000956224 9 1 0.000059007 0.000044899 -0.000060085 10 1 -0.001484190 0.000202747 0.000452038 11 6 -0.000393367 -0.001596300 0.002417032 12 6 0.000407184 0.000087330 0.002721571 13 1 0.000233385 0.000052184 -0.000114243 14 1 -0.000323722 -0.000084422 0.000916093 15 1 -0.000337212 -0.000381144 0.000648500 16 1 0.000189855 -0.000118585 -0.000001754 17 16 -0.011719336 0.015216525 0.014608801 18 8 -0.001717104 -0.010837474 0.000971275 19 8 -0.002524906 -0.005810675 0.002653629 ------------------------------------------------------------------- Cartesian Forces: Max 0.015216525 RMS 0.004568454 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 = 0.000005157 at pt 33 Maximum DWI gradient std dev = 0.007475713 at pt 36 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30211 NET REACTION COORDINATE UP TO THIS POINT = 3.02984 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522025 -0.408458 1.749803 2 6 0 0.282610 0.812117 0.944534 3 6 0 -1.096543 0.923826 0.363847 4 6 0 -1.609007 -0.362205 -0.175224 5 6 0 -0.551254 -1.460255 -0.121261 6 6 0 0.096642 -1.571884 1.224249 7 1 0 1.080072 -0.321034 2.677257 8 1 0 0.648760 1.738046 1.412592 9 1 0 -0.862929 -2.420696 -0.574271 10 1 0 0.249302 -2.549676 1.658255 11 6 0 -2.787257 -0.526044 -0.779402 12 6 0 -1.730293 2.092496 0.213133 13 1 0 -1.348590 3.032830 0.580889 14 1 0 -2.686752 2.191913 -0.280108 15 1 0 -3.516390 0.266015 -0.888169 16 1 0 -3.115203 -1.463388 -1.206431 17 16 0 1.294593 0.429112 -0.699389 18 8 0 0.475389 -0.966414 -1.051091 19 8 0 2.695155 0.454225 -0.329455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481749 0.000000 3 C 2.513089 1.500579 0.000000 4 C 2.872136 2.492208 1.485629 0.000000 5 C 2.399809 2.644791 2.493293 1.525604 0.000000 6 C 1.345630 2.407548 2.896990 2.516165 1.497540 7 H 1.085924 2.218627 3.411626 3.920394 3.433766 8 H 2.176523 1.100223 2.192921 3.468390 3.744578 9 H 3.371724 3.751014 3.481446 2.225591 1.106710 10 H 2.160457 3.436882 3.943603 3.405875 2.234816 11 C 4.166780 3.766525 2.503529 1.334222 2.511098 12 C 3.699872 2.495214 1.337962 2.488189 3.758189 13 H 4.087544 2.779319 2.135072 3.487948 4.616987 14 H 4.602034 3.495811 2.133422 2.774176 4.233665 15 H 4.870585 4.253166 2.802841 2.130976 3.515706 16 H 4.804334 4.620574 3.498507 2.131811 2.784141 17 S 2.701281 1.968066 2.663220 3.054803 2.703902 18 O 2.856308 2.680085 2.836552 2.340282 1.470530 19 O 3.128902 2.751637 3.883061 4.383623 3.774619 6 7 8 9 10 6 C 0.000000 7 H 2.154761 0.000000 8 H 3.360945 2.454632 0.000000 9 H 2.208151 4.330851 4.850563 0.000000 10 H 1.080621 2.587545 4.313291 2.497573 0.000000 11 C 3.664051 5.191027 4.662312 2.708288 4.388388 12 C 4.217549 4.449178 2.687792 4.662748 5.249469 13 H 4.868880 4.641288 2.521428 5.595641 5.905789 14 H 4.916964 5.408315 3.767873 4.968805 5.904263 15 H 4.571015 5.846739 4.980848 3.789169 5.347226 16 H 4.029382 5.829952 5.592485 2.527608 4.550422 17 S 3.023153 3.465613 2.567270 3.576584 3.940088 18 O 2.384788 3.831806 3.662499 2.033073 3.146170 19 O 3.642991 3.499977 2.978365 4.580946 4.353919 11 12 13 14 15 11 C 0.000000 12 C 2.993167 0.000000 13 H 4.072559 1.079430 0.000000 14 H 2.765264 1.080733 1.799759 0.000000 15 H 1.082045 2.781913 3.809560 2.183374 0.000000 16 H 1.080980 4.071541 5.150865 3.795112 1.803629 17 S 4.192878 3.570641 3.924904 4.374285 4.817446 18 O 3.303423 3.977465 4.688732 4.535260 4.180876 19 O 5.587506 4.750044 4.881578 5.655697 6.239461 16 17 18 19 16 H 0.000000 17 S 4.825448 0.000000 18 O 3.628149 1.655984 0.000000 19 O 6.181148 1.448812 2.732460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079415 0.9807731 0.8732653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5337608561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000443 -0.000007 0.000363 Rot= 1.000000 0.000084 -0.000010 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284589619148E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.51D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000640775 0.000789466 -0.000824690 2 6 0.006838974 -0.001020560 -0.010008276 3 6 0.001980715 0.000335103 -0.002550801 4 6 0.001207246 0.000256837 -0.001190253 5 6 0.003321798 0.000639979 -0.003885522 6 6 -0.001448593 0.000954160 0.000429230 7 1 -0.001025542 0.000461836 0.000251972 8 1 0.000570537 -0.000039976 -0.000699111 9 1 0.000018047 -0.000013126 -0.000026186 10 1 -0.001096397 0.000257193 0.000377946 11 6 -0.000315444 -0.001552364 0.002478643 12 6 0.000538556 -0.000019781 0.002858956 13 1 0.000224450 0.000016832 -0.000031907 14 1 -0.000249789 -0.000066934 0.000906358 15 1 -0.000249782 -0.000330642 0.000553416 16 1 0.000115847 -0.000135094 0.000107721 17 16 -0.009138563 0.013154718 0.009667011 18 8 0.001957880 -0.007670427 -0.000859750 19 8 -0.002609165 -0.006017220 0.002445245 ------------------------------------------------------------------- Cartesian Forces: Max 0.013154718 RMS 0.003447493 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 = 0.000003182 at pt 33 Maximum DWI gradient std dev = 0.007829047 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30202 NET REACTION COORDINATE UP TO THIS POINT = 3.33186 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519806 -0.406349 1.747481 2 6 0 0.295712 0.810904 0.925114 3 6 0 -1.091973 0.924478 0.357836 4 6 0 -1.605797 -0.361877 -0.178333 5 6 0 -0.544810 -1.459555 -0.129004 6 6 0 0.092347 -1.569230 1.225283 7 1 0 1.057721 -0.309789 2.685119 8 1 0 0.661536 1.737408 1.396436 9 1 0 -0.861974 -2.421776 -0.575602 10 1 0 0.223093 -2.545370 1.669596 11 6 0 -2.787940 -0.529806 -0.773333 12 6 0 -1.728964 2.092446 0.220169 13 1 0 -1.342337 3.033129 0.581973 14 1 0 -2.694363 2.190857 -0.256117 15 1 0 -3.522922 0.257837 -0.873569 16 1 0 -3.113099 -1.467681 -1.201679 17 16 0 1.287422 0.439993 -0.692877 18 8 0 0.480712 -0.978130 -1.052907 19 8 0 2.690627 0.443089 -0.325208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486005 0.000000 3 C 2.509989 1.503455 0.000000 4 C 2.868611 2.491737 1.485329 0.000000 5 C 2.400801 2.640573 2.493995 1.527424 0.000000 6 C 1.344509 2.407592 2.893728 2.512277 1.500697 7 H 1.085284 2.221312 3.400125 3.911061 3.436474 8 H 2.176927 1.101989 2.194161 3.468097 3.742033 9 H 3.371643 3.747347 3.481612 2.225821 1.107209 10 H 2.160906 3.438620 3.935729 3.395191 2.236880 11 C 4.160641 3.767113 2.504154 1.334049 2.512215 12 C 3.692373 2.497721 1.337482 2.489513 3.760432 13 H 4.081176 2.781948 2.135259 3.489061 4.617981 14 H 4.592469 3.498590 2.132676 2.776235 4.238189 15 H 4.863609 4.257125 2.805401 2.131376 3.517522 16 H 4.798122 4.619004 3.498494 2.131196 2.783309 17 S 2.694601 1.933639 2.645798 3.046058 2.698760 18 O 2.858432 2.673469 2.843141 2.344817 1.461869 19 O 3.119302 2.726574 3.873803 4.373649 3.758537 6 7 8 9 10 6 C 0.000000 7 H 2.156214 0.000000 8 H 3.359631 2.451260 0.000000 9 H 2.209242 4.333361 4.848590 0.000000 10 H 1.080443 2.593398 4.313819 2.496710 0.000000 11 C 3.656627 5.176718 4.663373 2.707027 4.369979 12 C 4.211330 4.428580 2.687778 4.665096 5.236478 13 H 4.863525 4.621537 2.521459 5.597027 5.895180 14 H 4.909028 5.383515 3.768105 4.973540 5.886575 15 H 4.562184 5.828271 4.985152 3.788107 5.325250 16 H 4.021858 5.817530 5.592019 2.523853 4.531646 17 S 3.023990 3.467822 2.537764 3.580974 3.953032 18 O 2.385451 3.840893 3.661438 2.028481 3.151925 19 O 3.633800 3.506461 2.959143 4.570680 4.358767 11 12 13 14 15 11 C 0.000000 12 C 2.997446 0.000000 13 H 4.076902 1.079476 0.000000 14 H 2.770970 1.080985 1.799943 0.000000 15 H 1.081955 2.789325 3.817826 2.191876 0.000000 16 H 1.081119 4.075780 5.155028 3.801885 1.803614 17 S 4.189936 3.558489 3.907075 4.371602 4.817182 18 O 3.311079 3.991469 4.699632 4.556145 4.193907 19 O 5.582297 4.748747 4.878122 5.661942 6.240449 16 17 18 19 16 H 0.000000 17 S 4.823141 0.000000 18 O 3.630051 1.670771 0.000000 19 O 6.172720 1.450577 2.726378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105422 0.9847040 0.8744669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7055557155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 -0.000045 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300993063173E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-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 -0.000965492 0.001028494 -0.000853134 2 6 0.003807052 -0.000143796 -0.005688859 3 6 0.001609346 0.000279736 -0.002290735 4 6 0.001313222 0.000049480 -0.001336968 5 6 0.002101173 -0.000003099 -0.002517262 6 6 -0.001911939 0.000948620 0.000392578 7 1 -0.000663511 0.000323050 0.000072091 8 1 0.000325011 0.000023619 -0.000389325 9 1 0.000054105 -0.000028855 -0.000051090 10 1 -0.000760879 0.000259646 0.000278159 11 6 -0.000235488 -0.001456149 0.002418724 12 6 0.000458041 -0.000043192 0.002767638 13 1 0.000175938 -0.000016764 0.000084833 14 1 -0.000144412 -0.000026483 0.000779909 15 1 -0.000161969 -0.000265957 0.000454441 16 1 0.000035894 -0.000145759 0.000205781 17 16 -0.006097599 0.010264385 0.004558489 18 8 0.003459543 -0.005127507 -0.000940521 19 8 -0.002398037 -0.005919468 0.002055252 ------------------------------------------------------------------- Cartesian Forces: Max 0.010264385 RMS 0.002451049 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 = 0.000002014 at pt 33 Maximum DWI gradient std dev = 0.009035319 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30174 NET REACTION COORDINATE UP TO THIS POINT = 3.63360 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515904 -0.402921 1.744856 2 6 0 0.304849 0.811779 0.910831 3 6 0 -1.087443 0.925223 0.350941 4 6 0 -1.601157 -0.361826 -0.183142 5 6 0 -0.538428 -1.459551 -0.136537 6 6 0 0.085696 -1.565651 1.226368 7 1 0 1.038353 -0.299581 2.689971 8 1 0 0.670046 1.738621 1.385178 9 1 0 -0.858563 -2.423059 -0.578865 10 1 0 0.198024 -2.539302 1.680751 11 6 0 -2.788766 -0.534756 -0.765264 12 6 0 -1.727859 2.092538 0.229373 13 1 0 -1.336428 3.032364 0.588468 14 1 0 -2.701498 2.191434 -0.229918 15 1 0 -3.529170 0.248775 -0.856698 16 1 0 -3.112980 -1.473887 -1.191883 17 16 0 1.281161 0.451322 -0.689580 18 8 0 0.490288 -0.988685 -1.054720 19 8 0 2.685264 0.428081 -0.320475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488502 0.000000 3 C 2.505531 1.504932 0.000000 4 C 2.863706 2.491381 1.485141 0.000000 5 C 2.401607 2.639513 2.495235 1.528583 0.000000 6 C 1.343818 2.408269 2.889131 2.506269 1.502763 7 H 1.084838 2.222271 3.389721 3.902008 3.438155 8 H 2.177001 1.103364 2.195457 3.468410 3.742236 9 H 3.371912 3.746584 3.482516 2.226370 1.107470 10 H 2.160852 3.440048 3.927309 3.384162 2.238472 11 C 4.151979 3.767347 2.504387 1.333862 2.512880 12 C 3.682184 2.497325 1.336987 2.492012 3.763771 13 H 4.070572 2.780056 2.135054 3.490844 4.619495 14 H 4.580621 3.498982 2.132103 2.780661 4.244677 15 H 4.853392 4.259205 2.806779 2.131606 3.518742 16 H 4.789593 4.618141 3.498405 2.130692 2.782496 17 S 2.691064 1.909038 2.630124 3.037342 2.695959 18 O 2.860315 2.671974 2.850993 2.350902 1.457063 19 O 3.108420 2.707344 3.864099 4.360758 3.740210 6 7 8 9 10 6 C 0.000000 7 H 2.156994 0.000000 8 H 3.359300 2.447938 0.000000 9 H 2.210348 4.335059 4.849092 0.000000 10 H 1.080314 2.596349 4.314023 2.497149 0.000000 11 C 3.645802 5.161472 4.664336 2.706680 4.349956 12 C 4.203014 4.407800 2.685348 4.668997 5.222017 13 H 4.855007 4.599756 2.516835 5.599345 5.881419 14 H 4.899480 5.358861 3.765752 4.981136 5.868369 15 H 4.549567 5.808771 4.987892 3.787879 5.301320 16 H 4.010971 5.803563 5.592204 2.521729 4.511085 17 S 3.027899 3.470471 2.516986 3.585072 3.966798 18 O 2.387456 3.846810 3.663825 2.025652 3.157948 19 O 3.622905 3.507790 2.947519 4.555707 4.358512 11 12 13 14 15 11 C 0.000000 12 C 3.002915 0.000000 13 H 4.082429 1.079556 0.000000 14 H 2.779627 1.081065 1.800093 0.000000 15 H 1.081886 2.797094 3.826878 2.202685 0.000000 16 H 1.081242 4.081411 5.160629 3.811728 1.803642 17 S 4.188363 3.548558 3.891909 4.370452 4.817493 18 O 3.322956 4.007868 4.712302 4.580497 4.210292 19 O 5.575831 4.748516 4.876728 5.668758 6.240102 16 17 18 19 16 H 0.000000 17 S 4.823610 0.000000 18 O 3.638376 1.682982 0.000000 19 O 6.164127 1.451993 2.713716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6121002 0.9882687 0.8756618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8501225371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000432 0.000005 0.000634 Rot= 1.000000 0.000041 -0.000080 0.000009 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) = -0.312600743677E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001127856 0.000994899 -0.000562768 2 6 0.001600985 0.000449622 -0.002666344 3 6 0.000894285 0.000297717 -0.001697956 4 6 0.001192498 0.000005245 -0.001423736 5 6 0.001618878 -0.000009923 -0.001820508 6 6 -0.001810680 0.000916767 0.000232745 7 1 -0.000397869 0.000196499 0.000012911 8 1 0.000126372 0.000052029 -0.000166057 9 1 0.000099975 -0.000015986 -0.000084208 10 1 -0.000503887 0.000222049 0.000165184 11 6 -0.000180620 -0.001326011 0.002213042 12 6 0.000133552 -0.000005117 0.002445323 13 1 0.000091952 -0.000036290 0.000198727 14 1 -0.000060957 0.000017571 0.000558334 15 1 -0.000100706 -0.000212561 0.000372581 16 1 -0.000014776 -0.000143237 0.000253033 17 16 -0.003305763 0.007083147 0.000938229 18 8 0.003667484 -0.003046169 -0.000448299 19 8 -0.001922866 -0.005440251 0.001479766 ------------------------------------------------------------------- Cartesian Forces: Max 0.007083147 RMS 0.001696728 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 = 0.000000947 at pt 33 Maximum DWI gradient std dev = 0.009984482 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30119 NET REACTION COORDINATE UP TO THIS POINT = 3.93479 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510217 -0.398445 1.742862 2 6 0 0.309537 0.814626 0.901692 3 6 0 -1.084422 0.926368 0.344391 4 6 0 -1.595635 -0.361605 -0.189639 5 6 0 -0.531450 -1.458963 -0.144289 6 6 0 0.077941 -1.561129 1.226989 7 1 0 1.021389 -0.291014 2.693382 8 1 0 0.673689 1.741519 1.378573 9 1 0 -0.852070 -2.423457 -0.584581 10 1 0 0.175546 -2.532296 1.689730 11 6 0 -2.789928 -0.540956 -0.755445 12 6 0 -1.728345 2.092967 0.240245 13 1 0 -1.333737 3.030518 0.602208 14 1 0 -2.707706 2.194024 -0.205976 15 1 0 -3.535621 0.238547 -0.837528 16 1 0 -3.114582 -1.482060 -1.177573 17 16 0 1.276841 0.461634 -0.689522 18 8 0 0.502886 -0.996851 -1.055763 19 8 0 2.680035 0.409585 -0.316067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489759 0.000000 3 C 2.500745 1.505387 0.000000 4 C 2.858414 2.490824 1.485060 0.000000 5 C 2.402313 2.640179 2.496876 1.529294 0.000000 6 C 1.343436 2.409080 2.884043 2.499310 1.504061 7 H 1.084586 2.222460 3.381452 3.894305 3.439156 8 H 2.176895 1.104152 2.196578 3.468753 3.743601 9 H 3.372461 3.747469 3.484007 2.227129 1.107657 10 H 2.160591 3.441054 3.919160 3.373575 2.239534 11 C 4.141595 3.767013 2.504282 1.333656 2.513359 12 C 3.670988 2.494921 1.336577 2.495463 3.767842 13 H 4.056974 2.774926 2.134496 3.493152 4.621294 14 H 4.568796 3.497630 2.131879 2.787151 4.252554 15 H 4.840762 4.259341 2.806850 2.131546 3.519540 16 H 4.779366 4.617651 3.498350 2.130407 2.782226 17 S 2.691457 1.895322 2.619259 3.029641 2.693676 18 O 2.861895 2.674035 2.859851 2.357435 1.454024 19 O 3.098421 2.695600 3.856735 4.346501 3.719492 6 7 8 9 10 6 C 0.000000 7 H 2.157219 0.000000 8 H 3.359371 2.445569 0.000000 9 H 2.211407 4.336151 4.850664 0.000000 10 H 1.080196 2.597328 4.313984 2.498066 0.000000 11 C 3.632558 5.146166 4.664800 2.707084 4.328782 12 C 4.193894 4.388882 2.681244 4.674001 5.207578 13 H 4.844213 4.577358 2.508788 5.602349 5.865623 14 H 4.890235 5.337401 3.761567 4.990778 5.851918 15 H 4.534192 5.789137 4.988819 3.788363 5.276112 16 H 3.997547 5.788709 5.592525 2.521276 4.488805 17 S 3.033471 3.475022 2.505776 3.587064 3.979612 18 O 2.389549 3.850083 3.667946 2.023147 3.162669 19 O 3.610489 3.506955 2.944703 4.535856 4.353201 11 12 13 14 15 11 C 0.000000 12 C 3.009303 0.000000 13 H 4.088904 1.079692 0.000000 14 H 2.790841 1.080959 1.800187 0.000000 15 H 1.081859 2.804766 3.836174 2.215444 0.000000 16 H 1.081328 4.088114 5.167435 3.824022 1.803716 17 S 4.189050 3.543566 3.883664 4.371682 4.819903 18 O 3.337762 4.025544 4.726706 4.605619 4.228874 19 O 5.569298 4.751534 4.880869 5.676627 6.239836 16 17 18 19 16 H 0.000000 17 S 4.827084 0.000000 18 O 3.651896 1.691247 0.000000 19 O 6.156144 1.452973 2.695401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6130049 0.9908998 0.8765785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9578758627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000444 0.000010 0.000738 Rot= 1.000000 -0.000001 -0.000102 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320915016662E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001122249 0.000870252 -0.000257903 2 6 0.000497934 0.000614236 -0.001253589 3 6 0.000274003 0.000363547 -0.001092994 4 6 0.000854604 0.000073745 -0.001299945 5 6 0.001279168 0.000187193 -0.001360383 6 6 -0.001361010 0.000823860 0.000030999 7 1 -0.000262235 0.000123173 0.000014113 8 1 0.000029544 0.000054124 -0.000074904 9 1 0.000110254 0.000006299 -0.000091189 10 1 -0.000315797 0.000164068 0.000075530 11 6 -0.000150577 -0.001159677 0.001888985 12 6 -0.000285193 0.000010555 0.002005494 13 1 0.000001565 -0.000043725 0.000247391 14 1 -0.000045436 0.000032566 0.000345037 15 1 -0.000070005 -0.000181796 0.000305068 16 1 -0.000020822 -0.000125231 0.000239585 17 16 -0.001266971 0.004354531 -0.000452169 18 8 0.003141034 -0.001540288 -0.000153451 19 8 -0.001287812 -0.004627432 0.000884322 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627432 RMS 0.001190049 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 = 0.000000322 at pt 26 Maximum DWI gradient std dev = 0.010280631 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30162 NET REACTION COORDINATE UP TO THIS POINT = 4.23641 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503016 -0.393029 1.741643 2 6 0 0.311181 0.818712 0.895209 3 6 0 -1.083397 0.928244 0.338714 4 6 0 -1.590281 -0.360785 -0.196907 5 6 0 -0.524204 -1.457056 -0.152240 6 6 0 0.070603 -1.555813 1.226660 7 1 0 1.004509 -0.282951 2.696839 8 1 0 0.674294 1.745649 1.373637 9 1 0 -0.843802 -2.422347 -0.591958 10 1 0 0.156845 -2.525002 1.695519 11 6 0 -2.791612 -0.548248 -0.744442 12 6 0 -1.731775 2.093490 0.252119 13 1 0 -1.336560 3.028079 0.621485 14 1 0 -2.714622 2.196933 -0.185454 15 1 0 -3.543164 0.226600 -0.816535 16 1 0 -3.116551 -1.491882 -1.160804 17 16 0 1.275077 0.469952 -0.690955 18 8 0 0.516410 -1.002070 -1.056552 19 8 0 2.676221 0.388729 -0.312571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490492 0.000000 3 C 2.496133 1.505501 0.000000 4 C 2.853228 2.489878 1.485065 0.000000 5 C 2.402942 2.640859 2.498678 1.529812 0.000000 6 C 1.343226 2.409586 2.879359 2.492623 1.504963 7 H 1.084441 2.222664 3.374478 3.887513 3.439875 8 H 2.176858 1.104517 2.197429 3.468714 3.744599 9 H 3.373092 3.748348 3.485687 2.227854 1.107827 10 H 2.160387 3.441619 3.912037 3.364158 2.240212 11 C 4.130289 3.766213 2.504247 1.333466 2.513518 12 C 3.660020 2.492447 1.336297 2.499022 3.772017 13 H 4.042619 2.769707 2.133860 3.495503 4.623312 14 H 4.557938 3.496113 2.131951 2.793957 4.260360 15 H 4.826985 4.258713 2.806663 2.131363 3.519958 16 H 4.767908 4.616859 3.498469 2.130253 2.781848 17 S 2.694132 1.888556 2.613934 3.023986 2.690909 18 O 2.863740 2.677075 2.869191 2.363976 1.451782 19 O 3.090916 2.690173 3.853567 4.333381 3.698020 6 7 8 9 10 6 C 0.000000 7 H 2.157263 0.000000 8 H 3.359419 2.444407 0.000000 9 H 2.212327 4.336987 4.851842 0.000000 10 H 1.080090 2.597686 4.313911 2.498877 0.000000 11 C 3.618384 5.130627 4.664839 2.707297 4.307478 12 C 4.185177 4.371656 2.677305 4.679075 5.194301 13 H 4.833054 4.555284 2.500778 5.605568 5.849831 14 H 4.882074 5.318775 3.757548 5.000296 5.837813 15 H 4.517848 5.769295 4.989120 3.788655 5.250885 16 H 3.982716 5.772873 5.592451 2.520860 4.465539 17 S 3.038376 3.480979 2.500176 3.586760 3.989417 18 O 2.391324 3.852703 3.671608 2.020696 3.165834 19 O 3.597182 3.507467 2.948261 4.513399 4.343905 11 12 13 14 15 11 C 0.000000 12 C 3.015819 0.000000 13 H 4.095491 1.079854 0.000000 14 H 2.802573 1.080814 1.800280 0.000000 15 H 1.081858 2.812193 3.845165 2.228668 0.000000 16 H 1.081383 4.094979 5.174454 3.836694 1.803802 17 S 4.192559 3.544915 3.884219 4.376722 4.826017 18 O 3.353562 4.043444 4.742510 4.629470 4.248220 19 O 5.564318 4.759781 4.892958 5.687438 6.241876 16 17 18 19 16 H 0.000000 17 S 4.832800 0.000000 18 O 3.667314 1.695903 0.000000 19 O 6.149180 1.453608 2.674437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142669 0.9922558 0.8768971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0276017425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000497 0.000007 0.000770 Rot= 1.000000 -0.000026 -0.000111 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326968861574E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.51D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000979827 0.000756796 -0.000117022 2 6 0.000087368 0.000577057 -0.000744867 3 6 -0.000064559 0.000405079 -0.000692685 4 6 0.000459152 0.000133389 -0.001002331 5 6 0.000924028 0.000316966 -0.001007016 6 6 -0.000866585 0.000702437 -0.000130235 7 1 -0.000199039 0.000091208 0.000013100 8 1 -0.000002143 0.000050941 -0.000051743 9 1 0.000089418 0.000021095 -0.000076197 10 1 -0.000184713 0.000112939 0.000021778 11 6 -0.000124737 -0.000953829 0.001518537 12 6 -0.000613982 -0.000046251 0.001561852 13 1 -0.000064535 -0.000048797 0.000216953 14 1 -0.000063650 0.000012814 0.000218421 15 1 -0.000049016 -0.000160932 0.000240518 16 1 -0.000006920 -0.000100482 0.000194410 17 16 0.000080787 0.002408675 -0.000487450 18 8 0.002234005 -0.000616892 -0.000146903 19 8 -0.000655049 -0.003662215 0.000470881 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662215 RMS 0.000832022 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 = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012492100 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30206 NET REACTION COORDINATE UP TO THIS POINT = 4.53847 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494904 -0.386504 1.740561 2 6 0 0.311242 0.823774 0.889209 3 6 0 -1.084044 0.930858 0.333626 4 6 0 -1.585974 -0.359399 -0.203855 5 6 0 -0.517403 -1.453876 -0.160244 6 6 0 0.064560 -1.549711 1.225112 7 1 0 0.986752 -0.274089 2.700360 8 1 0 0.673320 1.751044 1.368138 9 1 0 -0.835421 -2.419899 -0.599886 10 1 0 0.142386 -2.517416 1.698297 11 6 0 -2.793966 -0.556364 -0.732700 12 6 0 -1.738919 2.093453 0.264595 13 1 0 -1.345560 3.025459 0.642704 14 1 0 -2.724655 2.197597 -0.166024 15 1 0 -3.552066 0.212943 -0.794678 16 1 0 -3.118146 -1.502942 -1.143048 17 16 0 1.276338 0.475998 -0.692279 18 8 0 0.528543 -1.004318 -1.058106 19 8 0 2.674844 0.366503 -0.309637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491075 0.000000 3 C 2.491584 1.505643 0.000000 4 C 2.848077 2.488798 1.485121 0.000000 5 C 2.403562 2.641153 2.500390 1.530237 0.000000 6 C 1.343106 2.409795 2.875285 2.486574 1.505682 7 H 1.084326 2.223034 3.367717 3.880806 3.440557 8 H 2.177073 1.104674 2.198010 3.468363 3.745035 9 H 3.373745 3.748820 3.487239 2.228415 1.107981 10 H 2.160286 3.441901 3.906028 3.355957 2.240672 11 C 4.118560 3.765326 2.504539 1.333310 2.513160 12 C 3.649470 2.491061 1.336133 2.501863 3.775730 13 H 4.029155 2.766437 2.133371 3.497388 4.625474 14 H 4.547330 3.495365 2.132107 2.799331 4.266761 15 H 4.812977 4.258373 2.807064 2.131236 3.519940 16 H 4.755604 4.615666 3.498788 2.130100 2.780679 17 S 2.696898 1.885063 2.613576 3.021469 2.687932 18 O 2.866245 2.679771 2.877892 2.369989 1.449917 19 O 3.085850 2.689413 3.855064 4.323504 3.677844 6 7 8 9 10 6 C 0.000000 7 H 2.157314 0.000000 8 H 3.359469 2.444222 0.000000 9 H 2.213100 4.337792 4.852442 0.000000 10 H 1.080006 2.597999 4.314006 2.499452 0.000000 11 C 3.604294 5.114626 4.664732 2.706714 4.286914 12 C 4.177053 4.355167 2.674686 4.683373 5.182173 13 H 4.822844 4.534384 2.495248 5.608583 5.835385 14 H 4.874146 5.300936 3.754903 5.007865 5.824686 15 H 4.501832 5.749205 4.989732 3.788135 5.226736 16 H 3.967365 5.756044 5.591931 2.519259 4.442237 17 S 3.041101 3.486615 2.496936 3.585287 3.995150 18 O 2.392868 3.856067 3.674186 2.018473 3.168017 19 O 3.583423 3.509999 2.956007 4.491130 4.331527 11 12 13 14 15 11 C 0.000000 12 C 3.021465 0.000000 13 H 4.101106 1.079969 0.000000 14 H 2.812512 1.080720 1.800362 0.000000 15 H 1.081846 2.818844 3.852919 2.240238 0.000000 16 H 1.081429 4.100949 5.180481 3.847518 1.803860 17 S 4.199378 3.552962 3.893107 4.387345 4.836649 18 O 3.368325 4.060432 4.758584 4.650954 4.266438 19 O 5.562242 4.774243 4.913313 5.703343 6.247660 16 17 18 19 16 H 0.000000 17 S 4.840545 0.000000 18 O 3.681600 1.698341 0.000000 19 O 6.143950 1.454036 2.654424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168300 0.9921964 0.8763741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0617860135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000586 -0.000002 0.000754 Rot= 1.000000 -0.000031 -0.000117 -0.000098 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) = -0.331336966033E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000737863 0.000651330 -0.000107975 2 6 -0.000032787 0.000499585 -0.000555665 3 6 -0.000208083 0.000388317 -0.000461150 4 6 0.000130785 0.000126992 -0.000672684 5 6 0.000582055 0.000328449 -0.000707930 6 6 -0.000475891 0.000584313 -0.000208138 7 1 -0.000149255 0.000073402 -0.000001026 8 1 -0.000011090 0.000047125 -0.000047068 9 1 0.000060595 0.000023730 -0.000054510 10 1 -0.000097958 0.000077480 -0.000002984 11 6 -0.000105458 -0.000725063 0.001156442 12 6 -0.000758947 -0.000157830 0.001159598 13 1 -0.000092872 -0.000048308 0.000153928 14 1 -0.000075054 -0.000019390 0.000156761 15 1 -0.000027538 -0.000135064 0.000177028 16 1 0.000002270 -0.000073960 0.000146283 17 16 0.000891092 0.001160397 -0.000195891 18 8 0.001293503 -0.000077629 -0.000256968 19 8 -0.000187503 -0.002723875 0.000321950 ------------------------------------------------------------------- Cartesian Forces: Max 0.002723875 RMS 0.000584763 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017220404 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30187 NET REACTION COORDINATE UP TO THIS POINT = 4.84033 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487158 -0.378825 1.738790 2 6 0 0.310588 0.829731 0.882570 3 6 0 -1.085957 0.933759 0.328873 4 6 0 -1.583368 -0.357909 -0.209617 5 6 0 -0.511776 -1.449886 -0.167841 6 6 0 0.060348 -1.542857 1.222424 7 1 0 0.969902 -0.263949 2.702782 8 1 0 0.671349 1.757831 1.361023 9 1 0 -0.827915 -2.416731 -0.607329 10 1 0 0.132507 -2.509369 1.698803 11 6 0 -2.797165 -0.564767 -0.720788 12 6 0 -1.749580 2.092184 0.277135 13 1 0 -1.359872 3.022687 0.662767 14 1 0 -2.738733 2.194350 -0.145995 15 1 0 -3.561814 0.198675 -0.773466 16 1 0 -3.119779 -1.514452 -1.125250 17 16 0 1.280819 0.479741 -0.692960 18 8 0 0.537262 -1.003438 -1.061218 19 8 0 2.676126 0.343967 -0.305844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491609 0.000000 3 C 2.487053 1.505901 0.000000 4 C 2.843203 2.488057 1.485192 0.000000 5 C 2.404222 2.641268 2.501634 1.530513 0.000000 6 C 1.343046 2.409833 2.871598 2.481258 1.506255 7 H 1.084213 2.223512 3.361027 3.874284 3.441263 8 H 2.177598 1.104734 2.198307 3.467999 3.745218 9 H 3.374426 3.749067 3.488387 2.228818 1.108099 10 H 2.160230 3.442025 3.900833 3.348891 2.240974 11 C 4.107417 3.764772 2.505115 1.333188 2.512408 12 C 3.639412 2.490909 1.336047 2.503500 3.778416 13 H 4.017416 2.765467 2.133105 3.498490 4.627428 14 H 4.536519 3.495494 2.132195 2.802310 4.270863 15 H 4.799907 4.258659 2.808089 2.131188 3.519555 16 H 4.743666 4.614536 3.499234 2.129914 2.778935 17 S 2.698229 1.883119 2.617615 3.023052 2.685629 18 O 2.869268 2.681456 2.884429 2.374659 1.448420 19 O 3.081322 2.691481 3.860569 4.318007 3.660557 6 7 8 9 10 6 C 0.000000 7 H 2.157395 0.000000 8 H 3.359625 2.444800 0.000000 9 H 2.213744 4.338600 4.852749 0.000000 10 H 1.079949 2.598291 4.314330 2.499848 0.000000 11 C 3.591394 5.099227 4.664654 2.705659 4.268358 12 C 4.169285 4.339436 2.673481 4.686369 5.170850 13 H 4.813983 4.515693 2.492645 5.611006 5.822732 14 H 4.865607 5.283250 3.753706 5.012596 5.811391 15 H 4.487379 5.730163 4.990659 3.787103 5.205154 16 H 3.952921 5.739606 5.591247 2.516940 4.420690 17 S 3.041241 3.490101 2.494757 3.583803 3.996739 18 O 2.394460 3.860275 3.675574 2.016710 3.170074 19 O 3.569034 3.511780 2.965904 4.471091 4.316264 11 12 13 14 15 11 C 0.000000 12 C 3.025339 0.000000 13 H 4.104859 1.080009 0.000000 14 H 2.818958 1.080694 1.800415 0.000000 15 H 1.081807 2.823709 3.858284 2.248088 0.000000 16 H 1.081467 4.105113 5.184584 3.854782 1.803871 17 S 4.209718 3.567124 3.908686 4.404072 4.851451 18 O 3.380345 4.074766 4.772938 4.668579 4.281391 19 O 5.563712 4.794059 4.939943 5.724523 6.257130 16 17 18 19 16 H 0.000000 17 S 4.850664 0.000000 18 O 3.693127 1.699503 0.000000 19 O 6.141471 1.454364 2.638339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212595 0.9907567 0.8749730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0678824471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000656 -0.000009 0.000692 Rot= 1.000000 -0.000020 -0.000125 -0.000139 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) = -0.334472342466E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454233 0.000538821 -0.000147466 2 6 -0.000053309 0.000411555 -0.000463619 3 6 -0.000254941 0.000328222 -0.000315122 4 6 -0.000075159 0.000076898 -0.000402407 5 6 0.000318584 0.000277076 -0.000462720 6 6 -0.000203854 0.000472253 -0.000211275 7 1 -0.000096463 0.000058898 -0.000015602 8 1 -0.000012935 0.000041029 -0.000045684 9 1 0.000038250 0.000019550 -0.000035056 10 1 -0.000043534 0.000053694 -0.000009765 11 6 -0.000101333 -0.000511195 0.000836889 12 6 -0.000719723 -0.000254699 0.000816945 13 1 -0.000089970 -0.000041903 0.000097614 14 1 -0.000064916 -0.000042254 0.000119876 15 1 -0.000012285 -0.000102143 0.000121787 16 1 0.000002795 -0.000049063 0.000105399 17 16 0.001215106 0.000447769 -0.000023778 18 8 0.000575684 0.000216229 -0.000349588 19 8 0.000032236 -0.001940738 0.000383572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940738 RMS 0.000428606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022999555 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30168 NET REACTION COORDINATE UP TO THIS POINT = 5.14201 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481365 -0.370303 1.735759 2 6 0 0.309669 0.836291 0.874926 3 6 0 -1.088778 0.936376 0.324474 4 6 0 -1.582674 -0.356825 -0.213735 5 6 0 -0.507617 -1.445605 -0.174527 6 6 0 0.058457 -1.535512 1.218885 7 1 0 0.956944 -0.252770 2.702859 8 1 0 0.668727 1.765780 1.352009 9 1 0 -0.821537 -2.413466 -0.613538 10 1 0 0.127561 -2.500971 1.697779 11 6 0 -2.801231 -0.572832 -0.709332 12 6 0 -1.762388 2.089574 0.288949 13 1 0 -1.377148 3.019709 0.679882 14 1 0 -2.755566 2.187496 -0.125722 15 1 0 -3.571664 0.185200 -0.754144 16 1 0 -3.122101 -1.525449 -1.108303 17 16 0 1.287844 0.481482 -0.693274 18 8 0 0.541694 -0.999597 -1.066164 19 8 0 2.679051 0.322061 -0.299282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492106 0.000000 3 C 2.482838 1.506211 0.000000 4 C 2.839184 2.487905 1.485250 0.000000 5 C 2.404901 2.641279 2.502115 1.530597 0.000000 6 C 1.343027 2.409744 2.868161 2.476897 1.506692 7 H 1.084099 2.224040 3.354961 3.868721 3.441967 8 H 2.178352 1.104753 2.198309 3.467825 3.745275 9 H 3.375094 3.749143 3.488943 2.229113 1.108166 10 H 2.160177 3.442029 3.896255 3.343075 2.241156 11 C 4.098161 3.764732 2.505785 1.333100 2.511656 12 C 3.630245 2.491488 1.335994 2.503968 3.779782 13 H 4.007633 2.765991 2.133014 3.498824 4.628728 14 H 4.526054 3.496101 2.132173 2.803032 4.272596 15 H 4.789076 4.259407 2.809343 2.131177 3.519072 16 H 4.733710 4.613899 3.499690 2.129735 2.777380 17 S 2.697433 1.882011 2.625084 3.028628 2.684481 18 O 2.872355 2.681819 2.887958 2.377547 1.447409 19 O 3.074180 2.693913 3.868202 4.316307 3.646238 6 7 8 9 10 6 C 0.000000 7 H 2.157518 0.000000 8 H 3.359863 2.445895 0.000000 9 H 2.214265 4.339365 4.852871 0.000000 10 H 1.079919 2.598551 4.314809 2.500126 0.000000 11 C 3.580864 5.086193 4.664637 2.704865 4.253201 12 C 4.161912 4.325309 2.673062 4.687969 5.160408 13 H 4.806404 4.499948 2.491926 5.612578 5.811899 14 H 4.856695 5.266735 3.753307 5.014707 5.798215 15 H 4.475654 5.714103 4.991496 3.786295 5.187650 16 H 3.941048 5.725668 5.590679 2.515146 4.402959 17 S 3.039081 3.490320 2.493172 3.582816 3.994799 18 O 2.396284 3.864676 3.675733 2.015513 3.172540 19 O 3.552875 3.508409 2.975313 4.453760 4.297425 11 12 13 14 15 11 C 0.000000 12 C 3.027237 0.000000 13 H 4.106614 1.079995 0.000000 14 H 2.821719 1.080714 1.800448 0.000000 15 H 1.081752 2.826334 3.860930 2.251693 0.000000 16 H 1.081487 4.107252 5.186610 3.858208 1.803844 17 S 4.222839 3.585336 3.928146 4.425128 4.868912 18 O 3.388894 4.085108 4.783874 4.681230 4.291948 19 O 5.567985 4.816274 4.968784 5.748481 6.268738 16 17 18 19 16 H 0.000000 17 S 4.862883 0.000000 18 O 3.701579 1.699819 0.000000 19 O 6.141756 1.454683 2.627391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274924 0.9883639 0.8729770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0629535186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000650 -0.000004 0.000584 Rot= 1.000000 -0.000001 -0.000135 -0.000164 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336751926523E-01 A.U. after 13 cycles NFock= 12 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=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211083 0.000421799 -0.000177117 2 6 -0.000048286 0.000324562 -0.000389450 3 6 -0.000248430 0.000255943 -0.000212383 4 6 -0.000154406 0.000027177 -0.000215110 5 6 0.000159145 0.000211663 -0.000290916 6 6 -0.000025911 0.000363978 -0.000185064 7 1 -0.000049053 0.000045638 -0.000020504 8 1 -0.000012222 0.000032638 -0.000042521 9 1 0.000024171 0.000014414 -0.000020899 10 1 -0.000010352 0.000036986 -0.000009955 11 6 -0.000098314 -0.000345611 0.000584587 12 6 -0.000571288 -0.000277690 0.000541099 13 1 -0.000071359 -0.000032567 0.000057662 14 1 -0.000039993 -0.000048090 0.000090920 15 1 -0.000005949 -0.000070302 0.000080557 16 1 0.000000426 -0.000030600 0.000073412 17 16 0.001161764 0.000098929 0.000014322 18 8 0.000157641 0.000329674 -0.000376876 19 8 0.000043499 -0.001358541 0.000498236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358541 RMS 0.000325168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027885388 at pt 48 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30188 NET REACTION COORDINATE UP TO THIS POINT = 5.44389 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478330 -0.361460 1.731419 2 6 0 0.308625 0.843104 0.866561 3 6 0 -1.092154 0.938501 0.320521 4 6 0 -1.583480 -0.356327 -0.216220 5 6 0 -0.504629 -1.441383 -0.180228 6 6 0 0.059181 -1.528086 1.214660 7 1 0 0.949412 -0.241194 2.700270 8 1 0 0.665734 1.774397 1.341596 9 1 0 -0.816125 -2.410433 -0.618389 10 1 0 0.127730 -2.492622 1.695472 11 6 0 -2.805861 -0.580297 -0.698552 12 6 0 -1.775580 2.086214 0.299268 13 1 0 -1.394703 3.016771 0.693352 14 1 0 -2.772929 2.178786 -0.106598 15 1 0 -3.581123 0.173083 -0.736885 16 1 0 -3.125135 -1.535497 -1.092603 17 16 0 1.296065 0.481830 -0.693578 18 8 0 0.542394 -0.993541 -1.072763 19 8 0 2.681999 0.301121 -0.288955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492566 0.000000 3 C 2.479305 1.506467 0.000000 4 C 2.836263 2.488195 1.485285 0.000000 5 C 2.405584 2.641217 2.501955 1.530542 0.000000 6 C 1.343035 2.409552 2.865155 2.473616 1.507021 7 H 1.083999 2.224590 3.350057 3.864546 3.442667 8 H 2.179212 1.104759 2.198065 3.467815 3.745255 9 H 3.375723 3.749086 3.488998 2.229333 1.108185 10 H 2.160108 3.441930 3.892456 3.338647 2.241257 11 C 4.091278 3.765059 2.506401 1.333049 2.511134 12 C 3.622468 2.492199 1.335952 2.503725 3.780102 13 H 3.999785 2.766976 2.133013 3.498679 4.629310 14 H 4.516840 3.496722 2.132075 2.802429 4.272731 15 H 4.780943 4.260294 2.810505 2.131183 3.518690 16 H 4.726354 4.613759 3.500085 2.129598 2.776389 17 S 2.694520 1.881380 2.634490 3.036801 2.684171 18 O 2.875250 2.681210 2.888905 2.378875 1.446872 19 O 3.062202 2.694786 3.875816 4.316462 3.633558 6 7 8 9 10 6 C 0.000000 7 H 2.157693 0.000000 8 H 3.360121 2.447259 0.000000 9 H 2.214671 4.340071 4.852860 0.000000 10 H 1.079911 2.598790 4.315337 2.500314 0.000000 11 C 3.573115 5.076323 4.664628 2.704603 4.241968 12 C 4.155413 4.313609 2.672769 4.688549 5.151477 13 H 4.800132 4.487419 2.491809 5.613374 5.803056 14 H 4.848451 5.252679 3.753026 5.015172 5.786479 15 H 4.467026 5.701877 4.992002 3.786002 5.174740 16 H 3.932352 5.715159 5.590296 2.514343 4.389827 17 S 3.034966 3.487282 2.491983 3.582204 3.989979 18 O 2.398237 3.868781 3.675027 2.014848 3.175266 19 O 3.533558 3.497347 2.982376 4.438234 4.274019 11 12 13 14 15 11 C 0.000000 12 C 3.027772 0.000000 13 H 4.107026 1.079957 0.000000 14 H 2.822062 1.080741 1.800458 0.000000 15 H 1.081703 2.827308 3.861680 2.252396 0.000000 16 H 1.081490 4.107967 5.187213 3.859035 1.803803 17 S 4.237208 3.604830 3.948384 4.447575 4.887143 18 O 3.394350 4.091499 4.791045 4.689190 4.298513 19 O 5.573264 4.837622 4.995917 5.771926 6.280425 16 17 18 19 16 H 0.000000 17 S 4.876047 0.000000 18 O 3.707408 1.699564 0.000000 19 O 6.143437 1.455056 2.620766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6349032 0.9857130 0.8708265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0659088340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 -0.000144 -0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338423576204E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059571 0.000306710 -0.000172058 2 6 -0.000039753 0.000243602 -0.000304229 3 6 -0.000207302 0.000186512 -0.000138165 4 6 -0.000153446 -0.000002708 -0.000101708 5 6 0.000081120 0.000153425 -0.000186074 6 6 0.000072789 0.000263178 -0.000155861 7 1 -0.000017773 0.000033039 -0.000018130 8 1 -0.000010673 0.000023325 -0.000035566 9 1 0.000015860 0.000010746 -0.000012256 10 1 0.000007877 0.000024750 -0.000009597 11 6 -0.000080598 -0.000231524 0.000405454 12 6 -0.000398030 -0.000231797 0.000326362 13 1 -0.000049737 -0.000022270 0.000030946 14 1 -0.000016096 -0.000041178 0.000064450 15 1 -0.000003078 -0.000046676 0.000053194 16 1 -0.000000588 -0.000018918 0.000050399 17 16 0.000929725 -0.000040229 0.000020968 18 8 -0.000027189 0.000329748 -0.000342189 19 8 -0.000043535 -0.000939734 0.000524059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939734 RMS 0.000244007 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 = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032114828 at pt 72 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30231 NET REACTION COORDINATE UP TO THIS POINT = 5.74620 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477694 -0.352807 1.726162 2 6 0 0.307424 0.849894 0.858099 3 6 0 -1.095764 0.940243 0.316977 4 6 0 -1.585143 -0.356338 -0.217351 5 6 0 -0.502266 -1.437334 -0.185293 6 6 0 0.062311 -1.520962 1.209751 7 1 0 0.946544 -0.229950 2.695682 8 1 0 0.662471 1.783163 1.330788 9 1 0 -0.811301 -2.407627 -0.622403 10 1 0 0.132503 -2.484787 1.691769 11 6 0 -2.810727 -0.587361 -0.688027 12 6 0 -1.787925 2.082832 0.307432 13 1 0 -1.410854 3.014288 0.702930 14 1 0 -2.789132 2.169875 -0.090116 15 1 0 -3.590146 0.161931 -0.720730 16 1 0 -3.128561 -1.544856 -1.077631 17 16 0 1.304393 0.481481 -0.693868 18 8 0 0.540561 -0.985990 -1.080644 19 8 0 2.683917 0.280917 -0.275379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492988 0.000000 3 C 2.476600 1.506623 0.000000 4 C 2.834176 2.488654 1.485302 0.000000 5 C 2.406279 2.641150 2.501476 1.530425 0.000000 6 C 1.343060 2.409294 2.862815 2.471249 1.507278 7 H 1.083921 2.225140 3.346433 3.861500 3.443377 8 H 2.180099 1.104755 2.197662 3.467848 3.745225 9 H 3.376322 3.748983 3.488780 2.229503 1.108169 10 H 2.160019 3.441758 3.889669 3.335467 2.241306 11 C 4.086201 3.765511 2.506931 1.333028 2.510814 12 C 3.616374 2.492761 1.335922 2.503212 3.779850 13 H 3.993863 2.767880 2.133051 3.498345 4.629407 14 H 4.509428 3.497159 2.131951 2.801345 4.272092 15 H 4.774888 4.261109 2.811502 2.131204 3.518429 16 H 4.720943 4.613878 3.500415 2.129505 2.775834 17 S 2.689983 1.881031 2.644432 3.046051 2.684122 18 O 2.878025 2.680214 2.888127 2.379150 1.446669 19 O 3.045520 2.693738 3.882214 4.316751 3.621086 6 7 8 9 10 6 C 0.000000 7 H 2.157909 0.000000 8 H 3.360370 2.448726 0.000000 9 H 2.214986 4.340736 4.852802 0.000000 10 H 1.079920 2.598999 4.315852 2.500422 0.000000 11 C 3.567565 5.068956 4.664559 2.704696 4.233941 12 C 4.150287 4.304651 2.672358 4.688562 5.144665 13 H 4.795370 4.478110 2.491697 5.613657 5.796515 14 H 4.841761 5.241670 3.752610 5.014845 5.777278 15 H 4.460866 5.692715 4.992181 3.786064 5.165596 16 H 3.926111 5.707307 5.590002 2.514220 4.380363 17 S 3.029242 3.481845 2.491119 3.581649 3.982880 18 O 2.400172 3.872603 3.673973 2.014589 3.177920 19 O 3.510726 3.479462 2.987099 4.423262 4.245998 11 12 13 14 15 11 C 0.000000 12 C 3.027705 0.000000 13 H 4.106858 1.079913 0.000000 14 H 2.821403 1.080757 1.800446 0.000000 15 H 1.081667 2.827539 3.861614 2.251918 0.000000 16 H 1.081483 4.108020 5.187168 3.858708 1.803764 17 S 4.251666 3.623445 3.967206 4.469020 4.905032 18 O 3.397673 4.094664 4.794933 4.693345 4.302325 19 O 5.578109 4.856330 5.019517 5.792819 6.290975 16 17 18 19 16 H 0.000000 17 S 4.889212 0.000000 18 O 3.711441 1.698972 0.000000 19 O 6.145076 1.455489 2.616769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6428136 0.9833213 0.8688257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0865235868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000448 0.000019 0.000332 Rot= 1.000000 0.000038 -0.000149 -0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339614319243E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003865 0.000196605 -0.000134891 2 6 -0.000029579 0.000165037 -0.000207866 3 6 -0.000148869 0.000123233 -0.000086429 4 6 -0.000126187 -0.000017363 -0.000042673 5 6 0.000045886 0.000106211 -0.000122984 6 6 0.000100349 0.000171813 -0.000123579 7 1 -0.000003489 0.000021032 -0.000013512 8 1 -0.000008669 0.000014219 -0.000025507 9 1 0.000010964 0.000008435 -0.000007885 10 1 0.000013834 0.000016018 -0.000009510 11 6 -0.000049019 -0.000151786 0.000285537 12 6 -0.000241613 -0.000157761 0.000160842 13 1 -0.000030719 -0.000013124 0.000012862 14 1 -0.000000234 -0.000029054 0.000039686 15 1 0.000000646 -0.000031546 0.000036104 16 1 0.000000168 -0.000011023 0.000034878 17 16 0.000673132 -0.000069047 0.000044141 18 8 -0.000076367 0.000274759 -0.000263490 19 8 -0.000134099 -0.000616659 0.000424277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673132 RMS 0.000172141 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 = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038839485 at pt 96 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30269 NET REACTION COORDINATE UP TO THIS POINT = 6.04889 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478433 -0.344917 1.720497 2 6 0 0.305992 0.856354 0.850221 3 6 0 -1.099311 0.941722 0.313585 4 6 0 -1.587240 -0.356795 -0.217383 5 6 0 -0.500074 -1.433420 -0.190321 6 6 0 0.067150 -1.514536 1.204031 7 1 0 0.946336 -0.219894 2.690128 8 1 0 0.658808 1.791510 1.320808 9 1 0 -0.806579 -2.404833 -0.626628 10 1 0 0.140571 -2.477973 1.686386 11 6 0 -2.815906 -0.594544 -0.676531 12 6 0 -1.798648 2.079952 0.312465 13 1 0 -1.424717 3.012669 0.707854 14 1 0 -2.803046 2.161779 -0.078093 15 1 0 -3.599235 0.150851 -0.703544 16 1 0 -3.132474 -1.554218 -1.061756 17 16 0 1.312390 0.481148 -0.693807 18 8 0 0.537283 -0.977147 -1.089481 19 8 0 2.684626 0.261133 -0.259839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493374 0.000000 3 C 2.474695 1.506700 0.000000 4 C 2.832406 2.489144 1.485311 0.000000 5 C 2.406977 2.641124 2.500861 1.530289 0.000000 6 C 1.343094 2.409014 2.861246 2.469370 1.507494 7 H 1.083858 2.225670 3.343947 3.858934 3.444087 8 H 2.180964 1.104738 2.197185 3.467849 3.745222 9 H 3.376908 3.748899 3.488427 2.229657 1.108131 10 H 2.159918 3.441551 3.887957 3.333026 2.241327 11 C 4.081755 3.765943 2.507417 1.333027 2.510616 12 C 3.612151 2.493167 1.335904 2.502632 3.779268 13 H 3.990089 2.768631 2.133110 3.497967 4.629189 14 H 4.504060 3.497431 2.131821 2.800143 4.271034 15 H 4.769605 4.261774 2.812409 2.131239 3.518254 16 H 4.716141 4.614061 3.500718 2.129444 2.775522 17 S 2.684535 1.880861 2.653916 3.055648 2.684044 18 O 2.880825 2.679117 2.886017 2.378863 1.446645 19 O 3.025940 2.691546 3.887184 4.316535 3.608137 6 7 8 9 10 6 C 0.000000 7 H 2.158136 0.000000 8 H 3.360600 2.450195 0.000000 9 H 2.215252 4.341376 4.852748 0.000000 10 H 1.079939 2.599169 4.316330 2.500495 0.000000 11 C 3.562991 5.062531 4.664360 2.705001 4.227462 12 C 4.146858 4.298548 2.671899 4.688218 5.140322 13 H 4.792436 4.472222 2.491590 5.613579 5.792651 14 H 4.837061 5.233859 3.752127 5.014052 5.771097 15 H 4.455865 5.684776 4.992063 3.786339 5.158355 16 H 3.920836 5.700328 5.589662 2.514492 4.372462 17 S 3.022444 3.475122 2.490561 3.580981 3.974277 18 O 2.402085 3.876365 3.672836 2.014568 3.180456 19 O 3.485269 3.457650 2.990725 4.407995 4.214583 11 12 13 14 15 11 C 0.000000 12 C 3.027516 0.000000 13 H 4.106570 1.079870 0.000000 14 H 2.820569 1.080762 1.800422 0.000000 15 H 1.081641 2.827687 3.861421 2.251430 0.000000 16 H 1.081474 4.107890 5.186946 3.858075 1.803730 17 S 4.266174 3.639686 3.983090 4.487810 4.922728 18 O 3.400115 4.094860 4.795674 4.693992 4.304893 19 O 5.582264 4.871897 5.039254 5.810339 6.300472 16 17 18 19 16 H 0.000000 17 S 4.902541 0.000000 18 O 3.714955 1.698226 0.000000 19 O 6.146317 1.455942 2.613949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508403 0.9813762 0.8670456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1245876636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000348 0.000007 0.000234 Rot= 1.000000 0.000058 -0.000151 -0.000165 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) = -0.340378110774E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010557 0.000092860 -0.000081010 2 6 -0.000016139 0.000087363 -0.000111374 3 6 -0.000086160 0.000065035 -0.000051849 4 6 -0.000105017 -0.000025633 -0.000020546 5 6 0.000024681 0.000067149 -0.000081681 6 6 0.000074899 0.000089514 -0.000084845 7 1 -0.000000002 0.000009845 -0.000008074 8 1 -0.000006025 0.000005971 -0.000014152 9 1 0.000007399 0.000006872 -0.000006031 10 1 0.000010923 0.000009627 -0.000008728 11 6 -0.000006496 -0.000087173 0.000204259 12 6 -0.000110891 -0.000081273 0.000035883 13 1 -0.000015183 -0.000006081 0.000000494 14 1 0.000008063 -0.000015990 0.000017668 15 1 0.000007174 -0.000022225 0.000025326 16 1 0.000002207 -0.000004106 0.000024516 17 16 0.000444133 -0.000050718 0.000076780 18 8 -0.000057832 0.000193797 -0.000158585 19 8 -0.000186292 -0.000334832 0.000241950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444133 RMS 0.000106368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056403496 at pt 145 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30261 NET REACTION COORDINATE UP TO THIS POINT = 6.35150 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479152 -0.339411 1.714992 2 6 0 0.304187 0.861523 0.844193 3 6 0 -1.102231 0.942890 0.309761 4 6 0 -1.589699 -0.357853 -0.216212 5 6 0 -0.497857 -1.429706 -0.196327 6 6 0 0.072551 -1.510029 1.196976 7 1 0 0.946288 -0.213378 2.684810 8 1 0 0.654391 1.797969 1.314077 9 1 0 -0.801591 -2.401676 -0.633202 10 1 0 0.149942 -2.473700 1.678278 11 6 0 -2.822294 -0.602637 -0.660969 12 6 0 -1.805857 2.078452 0.311062 13 1 0 -1.433973 3.012865 0.704267 14 1 0 -2.812035 2.156147 -0.075721 15 1 0 -3.609697 0.138677 -0.680436 16 1 0 -3.138242 -1.564575 -1.040992 17 16 0 1.319795 0.481781 -0.692632 18 8 0 0.533501 -0.966693 -1.098991 19 8 0 2.684492 0.242827 -0.243864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493703 0.000000 3 C 2.473812 1.506735 0.000000 4 C 2.830200 2.489606 1.485330 0.000000 5 C 2.407577 2.641153 2.500121 1.530158 0.000000 6 C 1.343135 2.408812 2.860783 2.467324 1.507684 7 H 1.083811 2.226112 3.342790 3.855908 3.444700 8 H 2.181705 1.104701 2.196710 3.467750 3.745248 9 H 3.377463 3.748855 3.487935 2.229845 1.108080 10 H 2.159841 3.441395 3.887655 3.330503 2.241364 11 C 4.076031 3.766187 2.507905 1.333049 2.510567 12 C 3.610865 2.493477 1.335886 2.502064 3.778291 13 H 3.989908 2.769305 2.133186 3.497609 4.628587 14 H 4.501819 3.497589 2.131670 2.798935 4.269462 15 H 4.762911 4.262098 2.813295 2.131299 3.518200 16 H 4.709779 4.614129 3.501036 2.129419 2.775479 17 S 2.679122 1.880824 2.661508 3.065471 2.684019 18 O 2.883563 2.677858 2.882137 2.378647 1.446679 19 O 3.006600 2.689332 3.890484 4.316281 3.595409 6 7 8 9 10 6 C 0.000000 7 H 2.158326 0.000000 8 H 3.360819 2.451454 0.000000 9 H 2.215561 4.341997 4.852711 0.000000 10 H 1.079954 2.599294 4.316743 2.500709 0.000000 11 C 3.557450 5.054500 4.663803 2.705653 4.219851 12 C 4.146138 4.296680 2.671616 4.687402 5.139700 13 H 4.792593 4.471782 2.491807 5.613019 5.793088 14 H 4.835436 5.230695 3.751792 5.012626 5.769341 15 H 4.449928 5.675017 4.991370 3.786962 5.150041 16 H 3.914163 5.691284 5.589018 2.515347 4.362693 17 S 3.015551 3.468410 2.490381 3.580242 3.965431 18 O 2.403987 3.880081 3.671630 2.014598 3.182988 19 O 3.459879 3.436075 2.994488 4.392921 4.183072 11 12 13 14 15 11 C 0.000000 12 C 3.027578 0.000000 13 H 4.106477 1.079831 0.000000 14 H 2.820196 1.080756 1.800390 0.000000 15 H 1.081632 2.828362 3.861623 2.252139 0.000000 16 H 1.081464 4.107912 5.186850 3.857710 1.803701 17 S 4.281806 3.650543 3.992612 4.500678 4.941432 18 O 3.403786 4.090691 4.791615 4.689544 4.308494 19 O 5.586903 4.882693 5.053099 5.822446 6.310170 16 17 18 19 16 H 0.000000 17 S 4.917623 0.000000 18 O 3.720554 1.697487 0.000000 19 O 6.148686 1.456328 2.611694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586448 0.9800111 0.8654184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1736485877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000271 -0.000058 0.000139 Rot= 1.000000 0.000089 -0.000152 -0.000142 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) = -0.340756414188E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004336 0.000004119 -0.000028624 2 6 0.000000185 0.000017901 -0.000030349 3 6 -0.000028182 0.000005704 -0.000028859 4 6 -0.000120801 -0.000035452 -0.000029799 5 6 0.000001259 0.000035468 -0.000050775 6 6 0.000026867 0.000023764 -0.000040838 7 1 -0.000000583 0.000000591 -0.000002574 8 1 -0.000002546 -0.000000242 -0.000003643 9 1 0.000003329 0.000006105 -0.000004518 10 1 0.000004036 0.000005033 -0.000006471 11 6 0.000065850 -0.000020410 0.000144505 12 6 -0.000015856 -0.000009439 -0.000040755 13 1 -0.000003542 -0.000001611 -0.000006507 14 1 0.000006613 -0.000003287 -0.000000011 15 1 0.000021690 -0.000018199 0.000017785 16 1 0.000007418 0.000004474 0.000017432 17 16 0.000238312 -0.000029033 0.000089311 18 8 -0.000015918 0.000099918 -0.000047439 19 8 -0.000183794 -0.000085404 0.000052128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238312 RMS 0.000055976 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 = 0.000000046 at pt 37 Maximum DWI gradient std dev = 0.124292616 at pt 295 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29889 NET REACTION COORDINATE UP TO THIS POINT = 6.65039 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000717 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519960 -0.368238 1.748349 2 6 0 0.142810 0.825403 1.166069 3 6 0 -1.104449 0.915507 0.378401 4 6 0 -1.612690 -0.375369 -0.159727 5 6 0 -0.750202 -1.560491 0.090649 6 6 0 0.065977 -1.598641 1.202410 7 1 0 1.263769 -0.387302 2.547787 8 1 0 0.564897 1.767799 1.520639 9 1 0 -0.951333 -2.455850 -0.499619 10 1 0 0.476155 -2.534258 1.570874 11 6 0 -2.782518 -0.510380 -0.799820 12 6 0 -1.728033 2.088779 0.192873 13 1 0 -1.367783 3.023628 0.594416 14 1 0 -2.647272 2.196418 -0.362653 15 1 0 -3.465631 0.308647 -0.975875 16 1 0 -3.141082 -1.451743 -1.191552 17 16 0 1.350627 0.372531 -0.776887 18 8 0 0.614575 -0.827358 -1.164487 19 8 0 2.708244 0.490975 -0.349797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380606 0.000000 3 C 2.482633 1.477903 0.000000 4 C 2.861643 2.506267 1.488036 0.000000 5 C 2.404735 2.765229 2.517709 1.486974 0.000000 6 C 1.420578 2.425534 2.893065 2.483895 1.379716 7 H 1.092116 2.153218 3.465834 3.950290 3.386736 8 H 2.148610 1.091781 2.194955 3.486931 3.853813 9 H 3.402379 3.839048 3.487178 2.209372 1.091117 10 H 2.173720 3.400340 3.977584 3.466851 2.154817 11 C 4.173695 3.769162 2.497453 1.340315 2.454787 12 C 3.675583 2.458309 1.341583 2.491918 3.779389 13 H 4.049678 2.727796 2.135459 3.490257 4.652885 14 H 4.589678 3.464279 2.137801 2.779501 4.233051 15 H 4.874885 4.227979 2.788821 2.137139 3.464781 16 H 4.818737 4.639798 3.495211 2.135234 2.715174 17 S 2.759631 2.332165 2.767113 3.117931 2.983735 18 O 2.950315 2.895803 2.893635 2.484864 1.993857 19 O 3.151039 2.998523 3.904757 4.411026 4.045164 6 7 8 9 10 6 C 0.000000 7 H 2.170734 0.000000 8 H 3.418056 2.487552 0.000000 9 H 2.160238 4.297935 4.921342 0.000000 10 H 1.085998 2.486788 4.303265 2.516110 0.000000 11 C 3.647898 5.253005 4.666885 2.688534 4.509459 12 C 4.223115 4.541748 2.668993 4.662238 5.303753 13 H 4.877571 4.730240 2.483999 5.603127 5.936638 14 H 4.920733 5.517473 3.748137 4.953642 5.989458 15 H 4.566719 5.938667 4.960531 3.767089 5.486867 16 H 4.004730 5.875237 5.608539 2.506392 4.678379 17 S 3.074648 3.411502 2.800495 3.657272 3.837460 18 O 2.549125 3.794217 3.734596 2.355017 3.227207 19 O 3.709099 3.354678 3.118132 4.700928 4.221757 11 12 13 14 15 11 C 0.000000 12 C 2.975400 0.000000 13 H 4.053959 1.079333 0.000000 14 H 2.745207 1.079442 1.799264 0.000000 15 H 1.080945 2.748470 3.773315 2.146959 0.000000 16 H 1.080827 4.055692 5.134513 3.773593 1.803004 17 S 4.226458 3.655693 4.037146 4.413768 4.820790 18 O 3.431282 3.979208 4.674781 4.519491 4.239594 19 O 5.599437 4.746369 4.890794 5.620520 6.208216 16 17 18 19 16 H 0.000000 17 S 4.865735 0.000000 18 O 3.807301 1.460048 0.000000 19 O 6.220716 1.428131 2.604836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5526025 0.9380505 0.8570338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4257624651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= 0.008344 0.000050 -0.007839 Rot= 0.999999 -0.000733 0.000756 0.000748 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612934406507E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099689 0.000081904 0.000274509 2 6 -0.001678563 0.000440766 0.002335162 3 6 -0.000150224 -0.000161169 0.000251398 4 6 -0.000300156 -0.000325206 0.000435611 5 6 -0.002906051 -0.001172698 0.002456545 6 6 -0.000145362 -0.000292712 0.000255676 7 1 0.000062327 -0.000024918 -0.000133385 8 1 -0.000122657 0.000024934 0.000149142 9 1 -0.000294711 -0.000125610 0.000240106 10 1 0.000104425 0.000077610 -0.000091689 11 6 0.000075171 0.000220299 -0.000194011 12 6 0.000117453 -0.000096858 -0.000175836 13 1 -0.000008306 -0.000008412 0.000008287 14 1 0.000044879 0.000000296 -0.000073179 15 1 0.000074260 0.000031583 -0.000117320 16 1 -0.000029956 0.000016547 0.000031350 17 16 0.002367104 -0.000222527 -0.002270983 18 8 0.002411146 0.001032437 -0.003243350 19 8 0.000279533 0.000503735 -0.000138035 ------------------------------------------------------------------- Cartesian Forces: Max 0.003243350 RMS 0.000973896 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 = 0.000006432 at pt 17 Maximum DWI gradient std dev = 0.043319780 at pt 27 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.30312 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520259 -0.364916 1.749614 2 6 0 0.132012 0.826178 1.182831 3 6 0 -1.105719 0.914244 0.380264 4 6 0 -1.614429 -0.377098 -0.156609 5 6 0 -0.768544 -1.568792 0.109502 6 6 0 0.063204 -1.601163 1.201683 7 1 0 1.272476 -0.389633 2.540894 8 1 0 0.556284 1.769867 1.531262 9 1 0 -0.970580 -2.462492 -0.482480 10 1 0 0.487098 -2.532804 1.565624 11 6 0 -2.782423 -0.508849 -0.801433 12 6 0 -1.727362 2.088238 0.191488 13 1 0 -1.368260 3.022995 0.594412 14 1 0 -2.643834 2.196455 -0.368721 15 1 0 -3.460620 0.312286 -0.985229 16 1 0 -3.143576 -1.450511 -1.190051 17 16 0 1.355994 0.371074 -0.783088 18 8 0 0.627729 -0.820462 -1.180224 19 8 0 2.709934 0.493613 -0.350384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375021 0.000000 3 C 2.480963 1.477785 0.000000 4 C 2.861945 2.508392 1.488147 0.000000 5 C 2.408381 2.774692 2.520409 1.485419 0.000000 6 C 1.427387 2.428389 2.892816 2.481480 1.373212 7 H 1.092046 2.150160 3.467597 3.951063 3.386421 8 H 2.146224 1.091770 2.195255 3.488605 3.863058 9 H 3.406563 3.847638 3.487826 2.206717 1.090854 10 H 2.175935 3.399320 3.977975 3.468368 2.150872 11 C 4.175676 3.770084 2.496585 1.340659 2.451324 12 C 3.673897 2.456181 1.341767 2.492350 3.781523 13 H 4.047090 2.724529 2.135795 3.490740 4.656104 14 H 4.589058 3.462700 2.137953 2.779900 4.233496 15 H 4.877025 4.227479 2.787918 2.137823 3.461815 16 H 4.821187 4.641483 3.494398 2.135067 2.709909 17 S 2.766716 2.360104 2.776411 3.126604 3.012219 18 O 2.966989 2.922531 2.906745 2.504323 2.042785 19 O 3.153052 3.017786 3.907683 4.415405 4.069990 6 7 8 9 10 6 C 0.000000 7 H 2.173392 0.000000 8 H 3.422806 2.489122 0.000000 9 H 2.155691 4.297538 4.929435 0.000000 10 H 1.086322 2.482167 4.303365 2.514856 0.000000 11 C 3.647358 5.256193 4.667010 2.683510 4.515432 12 C 4.223541 4.545170 2.666719 4.662198 5.305291 13 H 4.878597 4.733741 2.480300 5.604321 5.937383 14 H 4.920988 5.521883 3.746020 4.951616 5.992522 15 H 4.567408 5.943773 4.959112 3.761974 5.494167 16 H 4.003315 5.877664 5.609398 2.499335 4.684752 17 S 3.082263 3.410939 2.819996 3.678642 3.834572 18 O 2.569370 3.801056 3.750608 2.395349 3.239070 19 O 3.715129 3.347521 3.131713 4.722519 4.215601 11 12 13 14 15 11 C 0.000000 12 C 2.973871 0.000000 13 H 4.052427 1.079385 0.000000 14 H 2.743194 1.079568 1.799412 0.000000 15 H 1.080738 2.746426 3.771098 2.144135 0.000000 16 H 1.080826 4.054265 5.133061 3.771563 1.802754 17 S 4.230969 3.661357 4.043730 4.416146 4.821213 18 O 3.445246 3.986048 4.680327 4.523654 4.246851 19 O 5.601282 4.746161 4.891020 5.618081 6.205776 16 17 18 19 16 H 0.000000 17 S 4.871337 0.000000 18 O 3.823585 1.451842 0.000000 19 O 6.224809 1.426675 2.598269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5454064 0.9332975 0.8547375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0315343340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000027 -0.000018 0.000014 Rot= 1.000000 0.000031 -0.000009 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.534986815575E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088140 0.000312942 0.000362144 2 6 -0.002615376 0.000398866 0.003764583 3 6 -0.000332175 -0.000295361 0.000542425 4 6 -0.000553589 -0.000472204 0.000813521 5 6 -0.004339304 -0.001795980 0.004087920 6 6 -0.000383333 -0.000432740 0.000221797 7 1 0.000130910 -0.000039578 -0.000163082 8 1 -0.000202817 0.000041243 0.000248852 9 1 -0.000452755 -0.000182682 0.000384499 10 1 0.000176897 0.000072898 -0.000118509 11 6 0.000063191 0.000391223 -0.000385273 12 6 0.000172168 -0.000153856 -0.000348193 13 1 -0.000011205 -0.000014989 0.000001103 14 1 0.000081069 0.000000365 -0.000126825 15 1 0.000121876 0.000061275 -0.000195436 16 1 -0.000052691 0.000031265 0.000034842 17 16 0.003679014 -0.000595136 -0.003844800 18 8 0.003882696 0.001795334 -0.005109070 19 8 0.000547285 0.000877112 -0.000170497 ------------------------------------------------------------------- Cartesian Forces: Max 0.005109070 RMS 0.001553510 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 = 0.000004742 at pt 14 Maximum DWI gradient std dev = 0.026213413 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.60623 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520588 -0.362302 1.751065 2 6 0 0.121050 0.826864 1.199350 3 6 0 -1.107445 0.912822 0.382823 4 6 0 -1.616796 -0.378931 -0.152819 5 6 0 -0.786452 -1.576493 0.127856 6 6 0 0.060795 -1.603395 1.201595 7 1 0 1.280546 -0.391717 2.534664 8 1 0 0.546072 1.771672 1.543762 9 1 0 -0.992069 -2.469966 -0.462972 10 1 0 0.496847 -2.531552 1.560970 11 6 0 -2.782382 -0.507119 -0.803314 12 6 0 -1.726664 2.087623 0.189848 13 1 0 -1.368706 3.022317 0.594060 14 1 0 -2.639886 2.196513 -0.375710 15 1 0 -3.455025 0.316402 -0.995605 16 1 0 -3.146354 -1.448956 -1.188864 17 16 0 1.361774 0.369855 -0.789518 18 8 0 0.640365 -0.814319 -1.196527 19 8 0 2.711958 0.496579 -0.350824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370451 0.000000 3 C 2.479621 1.477602 0.000000 4 C 2.862422 2.510461 1.488280 0.000000 5 C 2.411933 2.783484 2.522842 1.484049 0.000000 6 C 1.433053 2.431008 2.892495 2.479529 1.368016 7 H 1.091983 2.147657 3.469113 3.951875 3.386576 8 H 2.144171 1.091753 2.195341 3.490198 3.871772 9 H 3.410622 3.856351 3.488831 2.204293 1.090711 10 H 2.177693 3.398669 3.978128 3.469631 2.147746 11 C 4.177970 3.770954 2.495710 1.340957 2.448341 12 C 3.672829 2.454110 1.341949 2.492665 3.783330 13 H 4.045211 2.721352 2.136082 3.491112 4.658907 14 H 4.589042 3.461144 2.138132 2.780163 4.233718 15 H 4.879583 4.226903 2.786918 2.138425 3.459262 16 H 4.823947 4.643151 3.493615 2.134922 2.705393 17 S 2.774565 2.388274 2.786798 3.136551 3.040514 18 O 2.984454 2.950152 2.920993 2.524612 2.090623 19 O 3.155585 3.037257 3.911436 4.420841 4.094586 6 7 8 9 10 6 C 0.000000 7 H 2.175553 0.000000 8 H 3.426902 2.490299 0.000000 9 H 2.151801 4.297641 4.938052 0.000000 10 H 1.086631 2.478136 4.303540 2.513365 0.000000 11 C 3.647621 5.259543 4.666933 2.678400 4.521229 12 C 4.224010 4.548472 2.664252 4.662341 5.306671 13 H 4.879527 4.737098 2.476372 5.605742 5.938068 14 H 4.921471 5.526210 3.743687 4.949641 5.995367 15 H 4.568840 5.948937 4.957315 3.756820 5.501292 16 H 4.002993 5.880464 5.610143 2.492052 4.691110 17 S 3.090436 3.411272 2.841595 3.702944 3.832891 18 O 2.590276 3.809226 3.769009 2.438054 3.251657 19 O 3.721365 3.341264 3.147441 4.746871 4.210849 11 12 13 14 15 11 C 0.000000 12 C 2.972137 0.000000 13 H 4.050685 1.079432 0.000000 14 H 2.740945 1.079670 1.799529 0.000000 15 H 1.080560 2.744040 3.768519 2.140920 0.000000 16 H 1.080825 4.052624 5.131387 3.769241 1.802531 17 S 4.235954 3.667198 4.050354 4.418281 4.821502 18 O 3.458928 3.993260 4.686399 4.527571 4.253365 19 O 5.603564 4.746063 4.891214 5.615392 6.203215 16 17 18 19 16 H 0.000000 17 S 4.877579 0.000000 18 O 3.839539 1.445115 0.000000 19 O 6.229545 1.425309 2.593293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5379007 0.9282566 0.8522866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6154294966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 0.000002 0.000024 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) = 0.430666299633E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102117 0.000308458 0.000460257 2 6 -0.003121383 0.000331275 0.004449802 3 6 -0.000550063 -0.000404403 0.000858643 4 6 -0.000836387 -0.000564516 0.001172706 5 6 -0.004967931 -0.001981666 0.004835524 6 6 -0.000432913 -0.000465250 0.000315221 7 1 0.000151512 -0.000041647 -0.000161906 8 1 -0.000275234 0.000042070 0.000335548 9 1 -0.000567339 -0.000213701 0.000506101 10 1 0.000186993 0.000064591 -0.000117510 11 6 0.000039540 0.000527971 -0.000552722 12 6 0.000207378 -0.000199581 -0.000502707 13 1 -0.000011301 -0.000018614 -0.000011357 14 1 0.000110321 0.000000648 -0.000173415 15 1 0.000157916 0.000085660 -0.000255845 16 1 -0.000069328 0.000045500 0.000028127 17 16 0.004608609 -0.000634007 -0.004800178 18 8 0.004467429 0.001938891 -0.006250805 19 8 0.000800064 0.001178323 -0.000135484 ------------------------------------------------------------------- Cartesian Forces: Max 0.006250805 RMS 0.001861746 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 = 0.000003330 at pt 67 Maximum DWI gradient std dev = 0.014767112 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.90937 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520958 -0.360372 1.752720 2 6 0 0.109992 0.827337 1.215552 3 6 0 -1.109730 0.911222 0.386190 4 6 0 -1.619881 -0.380845 -0.148266 5 6 0 -0.803760 -1.583486 0.145700 6 6 0 0.058750 -1.605352 1.202107 7 1 0 1.287879 -0.393541 2.529257 8 1 0 0.534257 1.773123 1.558114 9 1 0 -1.015461 -2.478022 -0.441251 10 1 0 0.505219 -2.530573 1.557050 11 6 0 -2.782404 -0.505167 -0.805515 12 6 0 -1.725929 2.086934 0.187896 13 1 0 -1.369040 3.021628 0.593158 14 1 0 -2.635388 2.196570 -0.383707 15 1 0 -3.448837 0.321017 -1.007004 16 1 0 -3.149348 -1.447005 -1.188228 17 16 0 1.367960 0.368832 -0.796202 18 8 0 0.652429 -0.808916 -1.213337 19 8 0 2.714326 0.499918 -0.351096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366783 0.000000 3 C 2.478608 1.477362 0.000000 4 C 2.863103 2.512402 1.488400 0.000000 5 C 2.415243 2.791343 2.524881 1.482841 0.000000 6 C 1.437632 2.433266 2.892095 2.478050 1.363964 7 H 1.091915 2.145643 3.470399 3.952767 3.387074 8 H 2.142394 1.091725 2.195215 3.491651 3.879695 9 H 3.414459 3.864846 3.490060 2.202116 1.090652 10 H 2.179061 3.398291 3.978055 3.470660 2.145299 11 C 4.180637 3.771767 2.494827 1.341227 2.445938 12 C 3.672395 2.452196 1.342133 2.492827 3.784728 13 H 4.044082 2.718423 2.136326 3.491340 4.661206 14 H 4.589640 3.459702 2.138339 2.780244 4.233670 15 H 4.882585 4.226272 2.785814 2.138953 3.457209 16 H 4.827120 4.644791 3.492860 2.134827 2.701809 17 S 2.783191 2.416581 2.798425 3.147861 3.068402 18 O 3.002660 2.978433 2.936421 2.545784 2.137154 19 O 3.158640 3.056820 3.916141 4.427441 4.118775 6 7 8 9 10 6 C 0.000000 7 H 2.177286 0.000000 8 H 3.430298 2.491085 0.000000 9 H 2.148513 4.298180 4.946850 0.000000 10 H 1.086900 2.474803 4.303794 2.511660 0.000000 11 C 3.648713 5.263114 4.666646 2.673375 4.526858 12 C 4.224534 4.551678 2.661656 4.662555 5.307916 13 H 4.880405 4.740367 2.472336 5.607243 5.938760 14 H 4.922175 5.530467 3.741207 4.947655 5.997986 15 H 4.571022 5.954177 4.955147 3.751802 5.508221 16 H 4.003832 5.883746 5.610754 2.484843 4.697502 17 S 3.099141 3.412668 2.865292 3.729780 3.832579 18 O 2.611731 3.818815 3.789701 2.482718 3.265091 19 O 3.727826 3.336084 3.165255 4.773632 4.207737 11 12 13 14 15 11 C 0.000000 12 C 2.970184 0.000000 13 H 4.048724 1.079472 0.000000 14 H 2.738416 1.079753 1.799618 0.000000 15 H 1.080422 2.741289 3.765551 2.137264 0.000000 16 H 1.080822 4.050749 5.129475 3.766570 1.802343 17 S 4.241401 3.673210 4.056947 4.420133 4.821645 18 O 3.472271 4.000749 4.692849 4.531112 4.259074 19 O 5.606312 4.746051 4.891269 5.612409 6.200549 16 17 18 19 16 H 0.000000 17 S 4.884365 0.000000 18 O 3.855035 1.439818 0.000000 19 O 6.234899 1.424080 2.589966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5301403 0.9229378 0.8496955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1795404607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 0.000015 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313885844304E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.36D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107708 0.000233435 0.000524735 2 6 -0.003308888 0.000212410 0.004653519 3 6 -0.000759522 -0.000478620 0.001146502 4 6 -0.001090725 -0.000605850 0.001460728 5 6 -0.005053295 -0.001920322 0.005062524 6 6 -0.000427982 -0.000443650 0.000413107 7 1 0.000150328 -0.000038384 -0.000144757 8 1 -0.000325564 0.000034476 0.000394460 9 1 -0.000628720 -0.000219578 0.000588012 10 1 0.000170077 0.000051373 -0.000102420 11 6 0.000019607 0.000624309 -0.000682690 12 6 0.000229821 -0.000233595 -0.000626674 13 1 -0.000007982 -0.000019447 -0.000028442 14 1 0.000131571 -0.000000744 -0.000205908 15 1 0.000182787 0.000099960 -0.000291617 16 1 -0.000077083 0.000058388 0.000011999 17 16 0.005139549 -0.000615768 -0.005313784 18 8 0.004571167 0.001867876 -0.006778712 19 8 0.000977145 0.001393729 -0.000080580 ------------------------------------------------------------------- Cartesian Forces: Max 0.006778712 RMS 0.001987543 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 = 0.000002198 at pt 45 Maximum DWI gradient std dev = 0.010091316 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.21253 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521341 -0.359018 1.754539 2 6 0 0.098926 0.827518 1.231381 3 6 0 -1.112585 0.909460 0.390358 4 6 0 -1.623658 -0.382809 -0.142986 5 6 0 -0.820401 -1.589782 0.163083 6 6 0 0.056966 -1.607082 1.203123 7 1 0 1.294528 -0.395144 2.524608 8 1 0 0.521143 1.774178 1.573951 9 1 0 -1.040166 -2.486347 -0.417772 10 1 0 0.512278 -2.529874 1.553847 11 6 0 -2.782465 -0.503024 -0.808022 12 6 0 -1.725146 2.086178 0.185645 13 1 0 -1.369177 3.020970 0.591574 14 1 0 -2.630408 2.196577 -0.392563 15 1 0 -3.442148 0.326024 -1.019171 16 1 0 -3.152402 -1.444654 -1.188334 17 16 0 1.374489 0.367918 -0.803122 18 8 0 0.663993 -0.804066 -1.230490 19 8 0 2.716966 0.503612 -0.351222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363817 0.000000 3 C 2.477849 1.477089 0.000000 4 C 2.863946 2.514174 1.488493 0.000000 5 C 2.418219 2.798171 2.526506 1.481783 0.000000 6 C 1.441307 2.435125 2.891612 2.476964 1.360792 7 H 1.091847 2.144016 3.471485 3.953735 3.387756 8 H 2.140826 1.091691 2.194925 3.492941 3.886710 9 H 3.418006 3.872845 3.491392 2.200191 1.090650 10 H 2.180132 3.398077 3.977802 3.471506 2.143370 11 C 4.183610 3.772521 2.493937 1.341476 2.444132 12 C 3.672481 2.450515 1.342313 2.492829 3.785730 13 H 4.043620 2.715863 2.136540 3.491425 4.663024 14 H 4.590712 3.458436 2.138556 2.780120 4.233365 15 H 4.885897 4.225598 2.784607 2.139404 3.455661 16 H 4.830683 4.646387 3.492131 2.134789 2.699188 17 S 2.792477 2.444892 2.811263 3.160421 3.095752 18 O 3.021393 3.007021 2.952888 2.567775 2.182389 19 O 3.162140 3.076310 3.921748 4.435101 4.142436 6 7 8 9 10 6 C 0.000000 7 H 2.178687 0.000000 8 H 3.433059 2.491552 0.000000 9 H 2.145718 4.299015 4.955474 0.000000 10 H 1.087135 2.472118 4.304109 2.509833 0.000000 11 C 3.650481 5.266871 4.666183 2.668608 4.532315 12 C 4.225086 4.554793 2.659051 4.662756 5.309047 13 H 4.881264 4.743604 2.468372 5.608704 5.939505 14 H 4.923008 5.534621 3.738699 4.945632 6.000361 15 H 4.573761 5.959409 4.952687 3.747082 5.514895 16 H 4.005682 5.887495 5.611242 2.477989 4.703949 17 S 3.108297 3.415032 2.890717 3.758441 3.833525 18 O 2.633589 3.829563 3.812170 2.528782 3.279324 19 O 3.734517 3.331890 3.184693 4.802117 4.206183 11 12 13 14 15 11 C 0.000000 12 C 2.968040 0.000000 13 H 4.046577 1.079504 0.000000 14 H 2.735611 1.079821 1.799682 0.000000 15 H 1.080317 2.738215 3.762239 2.133196 0.000000 16 H 1.080814 4.048661 5.127355 3.763548 1.802185 17 S 4.247214 3.679377 4.063443 4.421737 4.821662 18 O 3.485280 4.008358 4.699425 4.534209 4.264053 19 O 5.609431 4.746061 4.891065 5.609122 6.197772 16 17 18 19 16 H 0.000000 17 S 4.891477 0.000000 18 O 3.870013 1.435616 0.000000 19 O 6.240671 1.422979 2.588017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5222393 0.9174021 0.8470001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7306013650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 0.000026 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193514191682E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102268 0.000139875 0.000559421 2 6 -0.003293920 0.000081782 0.004569714 3 6 -0.000936408 -0.000519762 0.001376755 4 6 -0.001290956 -0.000611116 0.001665555 5 6 -0.004848087 -0.001744549 0.004989967 6 6 -0.000407889 -0.000402455 0.000495949 7 1 0.000138859 -0.000033472 -0.000123395 8 1 -0.000353051 0.000022351 0.000424791 9 1 -0.000645463 -0.000206899 0.000631210 10 1 0.000142560 0.000038059 -0.000082864 11 6 0.000011102 0.000678804 -0.000770804 12 6 0.000245390 -0.000256167 -0.000713463 13 1 -0.000001776 -0.000018310 -0.000047287 14 1 0.000144649 -0.000003514 -0.000223810 15 1 0.000196648 0.000105722 -0.000305811 16 1 -0.000076496 0.000068186 -0.000009332 17 16 0.005374539 -0.000593899 -0.005518690 18 8 0.004423828 0.001724001 -0.006889713 19 8 0.001074203 0.001531364 -0.000028194 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889713 RMS 0.002001358 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= -0.0004013444 Current lowest Hessian eigenvalue = 0.0000626180 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001368 at pt 45 Maximum DWI gradient std dev = 0.007782604 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.51571 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521707 -0.358137 1.756489 2 6 0 0.087922 0.827381 1.246806 3 6 0 -1.115992 0.907562 0.395278 4 6 0 -1.628073 -0.384800 -0.137039 5 6 0 -0.836390 -1.595432 0.180062 6 6 0 0.055338 -1.608636 1.204565 7 1 0 1.300579 -0.396569 2.520599 8 1 0 0.507076 1.774822 1.590864 9 1 0 -1.065626 -2.494666 -0.393016 10 1 0 0.518153 -2.529443 1.551299 11 6 0 -2.782533 -0.500736 -0.810803 12 6 0 -1.724304 2.085364 0.183131 13 1 0 -1.369030 3.020373 0.589230 14 1 0 -2.625037 2.196493 -0.402075 15 1 0 -3.435065 0.331291 -1.031833 16 1 0 -3.155351 -1.441944 -1.189306 17 16 0 1.381309 0.367051 -0.810257 18 8 0 0.675141 -0.799610 -1.247864 19 8 0 2.719804 0.507633 -0.351230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361396 0.000000 3 C 2.477286 1.476800 0.000000 4 C 2.864911 2.515759 1.488551 0.000000 5 C 2.420836 2.803982 2.527740 1.480860 0.000000 6 C 1.444254 2.436600 2.891057 2.476196 1.358292 7 H 1.091779 2.142694 3.472400 3.954766 3.388513 8 H 2.139429 1.091655 2.194519 3.494062 3.892797 9 H 3.421222 3.880165 3.492721 2.198501 1.090683 10 H 2.180982 3.397952 3.977413 3.472213 2.141834 11 C 4.186804 3.773216 2.493048 1.341707 2.442876 12 C 3.672971 2.449100 1.342486 2.492684 3.786378 13 H 4.043724 2.713730 2.136730 3.491385 4.664416 14 H 4.592116 3.457372 2.138769 2.779793 4.232828 15 H 4.889386 4.224895 2.783313 2.139781 3.454571 16 H 4.834573 4.647934 3.491427 2.134806 2.697463 17 S 2.802320 2.473108 2.825240 3.174096 3.122541 18 O 3.040490 3.035672 2.970271 2.590521 2.226440 19 O 3.166018 3.095603 3.928173 4.443686 4.165534 6 7 8 9 10 6 C 0.000000 7 H 2.179834 0.000000 8 H 3.435270 2.491785 0.000000 9 H 2.143332 4.300010 4.963638 0.000000 10 H 1.087340 2.469996 4.304460 2.507973 0.000000 11 C 3.652760 5.270758 4.665586 2.664221 4.537588 12 C 4.225646 4.557814 2.656540 4.662883 5.310079 13 H 4.882129 4.746840 2.464638 5.610037 5.940327 14 H 4.923891 5.538633 3.736274 4.943563 6.002481 15 H 4.576866 5.964552 4.950030 3.742775 5.521259 16 H 4.008357 5.891647 5.611621 2.471690 4.710435 17 S 3.117859 3.418220 2.917445 3.788272 3.835578 18 O 2.655765 3.841214 3.835925 2.575704 3.294280 19 O 3.741453 3.328540 3.205255 4.831669 4.206033 11 12 13 14 15 11 C 0.000000 12 C 2.965748 0.000000 13 H 4.044291 1.079527 0.000000 14 H 2.732564 1.079877 1.799727 0.000000 15 H 1.080241 2.734888 3.758658 2.128784 0.000000 16 H 1.080801 4.046403 5.125076 3.760211 1.802054 17 S 4.253308 3.685682 4.069772 4.423152 4.821601 18 O 3.497979 4.015988 4.705934 4.536867 4.268419 19 O 5.612818 4.746038 4.890489 5.605547 6.194895 16 17 18 19 16 H 0.000000 17 S 4.898716 0.000000 18 O 3.884416 1.432226 0.000000 19 O 6.246652 1.421983 2.587176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142791 0.9117048 0.8442268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2739151911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 0.000037 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.748471227098E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.69D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084447 0.000055228 0.000570171 2 6 -0.003158610 -0.000037159 0.004329359 3 6 -0.001068912 -0.000532110 0.001537082 4 6 -0.001429540 -0.000592533 0.001789651 5 6 -0.004511347 -0.001533734 0.004761336 6 6 -0.000395314 -0.000359697 0.000556677 7 1 0.000123789 -0.000028649 -0.000103492 8 1 -0.000360753 0.000009074 0.000431143 9 1 -0.000630079 -0.000183516 0.000642165 10 1 0.000113525 0.000026530 -0.000063832 11 6 0.000014900 0.000694367 -0.000817463 12 6 0.000257129 -0.000268474 -0.000761015 13 1 0.000006279 -0.000016187 -0.000064959 14 1 0.000150478 -0.000006973 -0.000228781 15 1 0.000201257 0.000104622 -0.000303420 16 1 -0.000069484 0.000073985 -0.000031394 17 16 0.005401596 -0.000578620 -0.005515327 18 8 0.004165791 0.001571071 -0.006740522 19 8 0.001104847 0.001602777 0.000012621 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740522 RMS 0.001949793 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 = 0.000000811 at pt 45 Maximum DWI gradient std dev = 0.006322254 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.81891 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522012 -0.357638 1.758546 2 6 0 0.077032 0.826936 1.261816 3 6 0 -1.119909 0.905561 0.400869 4 6 0 -1.633058 -0.386794 -0.130503 5 6 0 -0.851795 -1.600516 0.196699 6 6 0 0.053757 -1.610062 1.206374 7 1 0 1.306117 -0.397862 2.517094 8 1 0 0.492390 1.775062 1.608468 9 1 0 -1.091381 -2.502776 -0.367422 10 1 0 0.522978 -2.529250 1.549332 11 6 0 -2.782579 -0.498363 -0.813807 12 6 0 -1.723395 2.084503 0.180408 13 1 0 -1.368529 3.019853 0.586119 14 1 0 -2.619369 2.196298 -0.412022 15 1 0 -3.427698 0.336680 -1.044746 16 1 0 -3.158049 -1.438949 -1.191180 17 16 0 1.388374 0.366197 -0.817579 18 8 0 0.685973 -0.795425 -1.265379 19 8 0 2.722776 0.511943 -0.351145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359398 0.000000 3 C 2.476866 1.476509 0.000000 4 C 2.865952 2.517161 1.488577 0.000000 5 C 2.423109 2.808863 2.528635 1.480051 0.000000 6 C 1.446624 2.437739 2.890448 2.475675 1.356303 7 H 1.091711 2.141612 3.473172 3.955836 3.389276 8 H 2.138179 1.091619 2.194045 3.495020 3.898006 9 H 3.424090 3.886719 3.493973 2.197026 1.090737 10 H 2.181667 3.397869 3.976930 3.472816 2.140599 11 C 4.190122 3.773858 2.492170 1.341921 2.442087 12 C 3.673748 2.447949 1.342647 2.492416 3.786729 13 H 4.044277 2.712029 2.136904 3.491242 4.665455 14 H 4.593716 3.456511 2.138965 2.779285 4.232098 15 H 4.892926 4.224182 2.781963 2.140091 3.453866 16 H 4.838694 4.649427 3.490753 2.134868 2.696501 17 S 2.812639 2.501156 2.840249 3.188749 3.148822 18 O 3.059847 3.064242 2.988469 2.613967 2.269488 19 O 3.170225 3.114615 3.935313 4.453055 4.188099 6 7 8 9 10 6 C 0.000000 7 H 2.180784 0.000000 8 H 3.437025 2.491857 0.000000 9 H 2.141288 4.301057 4.971153 0.000000 10 H 1.087518 2.468336 4.304827 2.506153 0.000000 11 C 3.655381 5.274698 4.664900 2.660278 4.542646 12 C 4.226190 4.560721 2.654206 4.662905 5.311013 13 H 4.883004 4.750070 2.461243 5.611193 5.941222 14 H 4.924752 5.542456 3.734014 4.941460 6.004336 15 H 4.580161 5.969527 4.947279 3.738937 5.527263 16 H 4.011638 5.896094 5.611915 2.466053 4.716897 17 S 3.127808 3.422075 2.945062 3.818747 3.838592 18 O 2.678226 3.853536 3.860553 2.623045 3.309882 19 O 3.748657 3.325878 3.226481 4.861748 4.207111 11 12 13 14 15 11 C 0.000000 12 C 2.963365 0.000000 13 H 4.041927 1.079542 0.000000 14 H 2.729334 1.079926 1.799758 0.000000 15 H 1.080188 2.731399 3.754906 2.124127 0.000000 16 H 1.080782 4.044032 5.122703 3.756632 1.801946 17 S 4.259616 3.692107 4.075877 4.424449 4.821517 18 O 3.510415 4.023597 4.712257 4.539153 4.272309 19 O 5.616379 4.745938 4.889464 5.601720 6.191941 16 17 18 19 16 H 0.000000 17 S 4.905924 0.000000 18 O 3.898221 1.429426 0.000000 19 O 6.252658 1.421067 2.587200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5063136 0.9058926 0.8413925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8132858443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000199 -0.000027 0.000112 Rot= 1.000000 0.000065 0.000045 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391049867119E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054726 -0.000011734 0.000563593 2 6 -0.002957750 -0.000132662 0.004012426 3 6 -0.001154474 -0.000521581 0.001627985 4 6 -0.001509799 -0.000559483 0.001843657 5 6 -0.004132949 -0.001327863 0.004459767 6 6 -0.000398306 -0.000321963 0.000597646 7 1 0.000108116 -0.000024566 -0.000086994 8 1 -0.000353482 -0.000003191 0.000420015 9 1 -0.000594861 -0.000156097 0.000629479 10 1 0.000086650 0.000017357 -0.000047137 11 6 0.000027736 0.000676721 -0.000826461 12 6 0.000265882 -0.000272197 -0.000771228 13 1 0.000014963 -0.000013947 -0.000079126 14 1 0.000150491 -0.000010342 -0.000223538 15 1 0.000198848 0.000098513 -0.000289835 16 1 -0.000058546 0.000075665 -0.000050533 17 16 0.005290199 -0.000562365 -0.005375751 18 8 0.003874001 0.001429102 -0.006444513 19 8 0.001088555 0.001620633 0.000040548 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444513 RMS 0.001861871 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 = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005506755 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.12212 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522210 -0.357446 1.760686 2 6 0 0.066296 0.826214 1.276406 3 6 0 -1.124276 0.903494 0.407032 4 6 0 -1.638537 -0.388777 -0.123464 5 6 0 -0.866705 -1.605120 0.213049 6 6 0 0.052119 -1.611399 1.208513 7 1 0 1.311204 -0.399061 2.513974 8 1 0 0.477376 1.774924 1.626433 9 1 0 -1.117103 -2.510547 -0.341340 10 1 0 0.526862 -2.529265 1.547886 11 6 0 -2.782582 -0.495971 -0.816971 12 6 0 -1.722411 2.083608 0.177545 13 1 0 -1.367626 3.019411 0.582306 14 1 0 -2.613495 2.195991 -0.422184 15 1 0 -3.420144 0.342057 -1.057711 16 1 0 -3.160392 -1.435773 -1.193896 17 16 0 1.395648 0.365344 -0.825063 18 8 0 0.696591 -0.791422 -1.282999 19 8 0 2.725836 0.516499 -0.350990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357731 0.000000 3 C 2.476542 1.476227 0.000000 4 C 2.867024 2.518391 1.488574 0.000000 5 C 2.425068 2.812935 2.529251 1.479343 0.000000 6 C 1.448543 2.438599 2.889803 2.475335 1.354705 7 H 1.091644 2.140717 3.473819 3.956913 3.390004 8 H 2.137062 1.091584 2.193540 3.495830 3.902423 9 H 3.426617 3.892494 3.495109 2.195740 1.090800 10 H 2.182225 3.397802 3.976385 3.473335 2.139594 11 C 4.193465 3.774454 2.491317 1.342118 2.441666 12 C 3.674697 2.447041 1.342796 2.492053 3.786847 13 H 4.045148 2.710723 2.137065 3.491024 4.666214 14 H 4.595389 3.455832 2.139140 2.778633 4.231222 15 H 4.896409 4.223480 2.780593 2.140341 3.453459 16 H 4.842922 4.650859 3.490115 2.134963 2.696140 17 S 2.823370 2.528982 2.856165 3.204249 3.174687 18 O 3.079410 3.092664 3.007407 2.638080 2.311743 19 O 3.174733 3.133288 3.943060 4.463076 4.210197 6 7 8 9 10 6 C 0.000000 7 H 2.181579 0.000000 8 H 3.438413 2.491829 0.000000 9 H 2.139531 4.302077 4.977927 0.000000 10 H 1.087673 2.467040 4.305190 2.504425 0.000000 11 C 3.658182 5.278605 4.664173 2.656795 4.547444 12 C 4.226693 4.563482 2.652098 4.662822 5.311842 13 H 4.883873 4.753254 2.458248 5.612158 5.942157 14 H 4.925534 5.546042 3.731971 4.939355 6.005919 15 H 4.583489 5.974266 4.944533 3.735577 5.532855 16 H 4.015301 5.900698 5.612146 2.461102 4.723233 17 S 3.138154 3.426458 2.973209 3.849500 3.842452 18 O 2.700989 3.866356 3.885741 2.670506 3.326082 19 O 3.756164 3.323772 3.247986 4.891961 4.209264 11 12 13 14 15 11 C 0.000000 12 C 2.960955 0.000000 13 H 4.039552 1.079551 0.000000 14 H 2.726006 1.079970 1.799780 0.000000 15 H 1.080154 2.727849 3.751095 2.119352 0.000000 16 H 1.080759 4.041619 5.120308 3.752911 1.801859 17 S 4.266091 3.698641 4.081720 4.425698 4.821465 18 O 3.522658 4.031198 4.718347 4.541179 4.275867 19 O 5.620045 4.745744 4.887949 5.597697 6.188939 16 17 18 19 16 H 0.000000 17 S 4.912998 0.000000 18 O 3.911451 1.427057 0.000000 19 O 6.258557 1.420209 2.587882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983745 0.9000011 0.8385052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3511112497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000205 -0.000028 0.000112 Rot= 1.000000 0.000068 0.000052 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146739796247E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014933 -0.000060625 0.000545837 2 6 -0.002725764 -0.000202009 0.003665054 3 6 -0.001196516 -0.000494602 0.001657197 4 6 -0.001540055 -0.000518576 0.001840795 5 6 -0.003758093 -0.001143371 0.004131051 6 6 -0.000417340 -0.000290494 0.000624000 7 1 0.000092887 -0.000021277 -0.000073842 8 1 -0.000335994 -0.000013353 0.000397438 9 1 -0.000549412 -0.000128888 0.000601288 10 1 0.000062816 0.000010372 -0.000032828 11 6 0.000044646 0.000633249 -0.000803493 12 6 0.000271064 -0.000269134 -0.000748669 13 1 0.000023166 -0.000012173 -0.000088447 14 1 0.000146170 -0.000013033 -0.000210948 15 1 0.000191557 0.000089055 -0.000269624 16 1 -0.000046059 0.000073683 -0.000064486 17 16 0.005090730 -0.000537159 -0.005151144 18 8 0.003588205 0.001301523 -0.006076710 19 8 0.001043059 0.001596810 0.000057531 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076710 RMS 0.001755219 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 = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005157575 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.42533 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522248 -0.357500 1.762898 2 6 0 0.055745 0.825255 1.290571 3 6 0 -1.129025 0.901390 0.413659 4 6 0 -1.644434 -0.390734 -0.116010 5 6 0 -0.881212 -1.609326 0.229156 6 6 0 0.050322 -1.612678 1.210965 7 1 0 1.315872 -0.400200 2.511150 8 1 0 0.462275 1.774441 1.644493 9 1 0 -1.142578 -2.517915 -0.315033 10 1 0 0.529870 -2.529460 1.546933 11 6 0 -2.782529 -0.493626 -0.820222 12 6 0 -1.721354 2.082690 0.174622 13 1 0 -1.366305 3.019030 0.577913 14 1 0 -2.607498 2.195588 -0.432357 15 1 0 -3.412489 0.347302 -1.070581 16 1 0 -3.162326 -1.432528 -1.197320 17 16 0 1.403101 0.364496 -0.832688 18 8 0 0.707104 -0.787542 -1.300720 19 8 0 2.728952 0.521258 -0.350784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356329 0.000000 3 C 2.476278 1.475957 0.000000 4 C 2.868084 2.519465 1.488550 0.000000 5 C 2.426753 2.816323 2.529654 1.478720 0.000000 6 C 1.450109 2.439239 2.889134 2.475118 1.353409 7 H 1.091578 2.139971 3.474352 3.957962 3.390672 8 H 2.136069 1.091550 2.193035 3.496508 3.906150 9 H 3.428824 3.897529 3.496116 2.194623 1.090866 10 H 2.182683 3.397739 3.975798 3.473777 2.138769 11 C 4.196736 3.775009 2.490504 1.342298 2.441514 12 C 3.675717 2.446337 1.342930 2.491628 3.786792 13 H 4.046206 2.709752 2.137213 3.490756 4.666758 14 H 4.597033 3.455308 2.139292 2.777882 4.230252 15 H 4.899745 4.222810 2.779243 2.140543 3.453270 16 H 4.847129 4.652222 3.489519 2.135079 2.696214 17 S 2.834474 2.556539 2.872855 3.220476 3.200245 18 O 3.099171 3.120925 3.027038 2.662841 2.353423 19 O 3.179530 3.151586 3.951311 4.473628 4.231903 6 7 8 9 10 6 C 0.000000 7 H 2.182246 0.000000 8 H 3.439510 2.491744 0.000000 9 H 2.138021 4.303022 4.983935 0.000000 10 H 1.087809 2.466021 4.305537 2.502825 0.000000 11 C 3.661017 5.282392 4.663443 2.653753 4.551926 12 C 4.227126 4.566054 2.650239 4.662651 5.312549 13 H 4.884702 4.756324 2.455667 5.612947 5.943082 14 H 4.926196 5.549340 3.730170 4.937293 6.007224 15 H 4.586724 5.978708 4.941876 3.732670 5.537990 16 H 4.019129 5.905312 5.612333 2.456803 4.729323 17 S 3.148928 3.431271 3.001586 3.880302 3.847091 18 O 2.724110 3.879560 3.911263 2.717921 3.342876 19 O 3.764014 3.322130 3.269468 4.922052 4.212383 11 12 13 14 15 11 C 0.000000 12 C 2.958583 0.000000 13 H 4.037230 1.079554 0.000000 14 H 2.722672 1.080010 1.799795 0.000000 15 H 1.080134 2.724342 3.747337 2.114592 0.000000 16 H 1.080734 4.039231 5.117960 3.749163 1.801788 17 S 4.272707 3.705277 4.087292 4.426970 4.821493 18 O 3.534799 4.038846 4.724223 4.543094 4.279239 19 O 5.623770 4.745455 4.885946 5.593543 6.185925 16 17 18 19 16 H 0.000000 17 S 4.919896 0.000000 18 O 3.924180 1.425011 0.000000 19 O 6.264268 1.419397 2.589055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904789 0.8940554 0.8355659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8886764906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 0.000057 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247307034186E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032272 -0.000094343 0.000522354 2 6 -0.002483502 -0.000247398 0.003312699 3 6 -0.001201467 -0.000457185 0.001635655 4 6 -0.001530135 -0.000474210 0.001794009 5 6 -0.003406449 -0.000984310 0.003799435 6 6 -0.000449459 -0.000264629 0.000641104 7 1 0.000078352 -0.000018723 -0.000063219 8 1 -0.000312187 -0.000021076 0.000368057 9 1 -0.000500220 -0.000104086 0.000564076 10 1 0.000041825 0.000005133 -0.000020305 11 6 0.000060677 0.000571831 -0.000755067 12 6 0.000271400 -0.000260999 -0.000699435 13 1 0.000030061 -0.000011116 -0.000092541 14 1 0.000138774 -0.000014748 -0.000193547 15 1 0.000181122 0.000077620 -0.000246108 16 1 -0.000033916 0.000068830 -0.000072396 17 16 0.004838644 -0.000499326 -0.004877592 18 8 0.003327088 0.001186976 -0.005683560 19 8 0.000981663 0.001541760 0.000066382 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683560 RMS 0.001640513 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 = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005108109 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.72856 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522073 -0.357754 1.765179 2 6 0 0.045405 0.824100 1.304300 3 6 0 -1.134086 0.899280 0.420640 4 6 0 -1.650676 -0.392655 -0.108228 5 6 0 -0.895401 -1.613204 0.245057 6 6 0 0.048272 -1.613924 1.213730 7 1 0 1.320118 -0.401305 2.508569 8 1 0 0.447283 1.773650 1.662424 9 1 0 -1.167681 -2.524855 -0.288687 10 1 0 0.532022 -2.529812 1.546482 11 6 0 -2.782425 -0.491388 -0.823486 12 6 0 -1.720234 2.081758 0.171724 13 1 0 -1.364577 3.018687 0.573104 14 1 0 -2.601456 2.195115 -0.442357 15 1 0 -3.404807 0.352315 -1.083244 16 1 0 -3.163846 -1.429327 -1.201266 17 16 0 1.410710 0.363669 -0.840437 18 8 0 0.717621 -0.783746 -1.318563 19 8 0 2.732103 0.526175 -0.350539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355139 0.000000 3 C 2.476042 1.475705 0.000000 4 C 2.869095 2.520400 1.488510 0.000000 5 C 2.428200 2.819142 2.529897 1.478171 0.000000 6 C 1.451394 2.439707 2.888452 2.474973 1.352348 7 H 1.091514 2.139340 3.474779 3.958954 3.391270 8 H 2.135190 1.091515 2.192551 3.497073 3.909286 9 H 3.430738 3.901883 3.496996 2.193656 1.090929 10 H 2.183062 3.397672 3.975186 3.474143 2.138086 11 C 4.199851 3.775527 2.489745 1.342460 2.441540 12 C 3.676719 2.445795 1.343050 2.491171 3.786618 13 H 4.047326 2.709042 2.137348 3.490462 4.667136 14 H 4.598564 3.454904 2.139422 2.777081 4.229238 15 H 4.902866 4.222193 2.777951 2.140704 3.453226 16 H 4.851192 4.653503 3.488971 2.135207 2.696573 17 S 2.845938 2.583786 2.890188 3.237320 3.225597 18 O 3.119162 3.149040 3.047331 2.688251 2.394734 19 O 3.184623 3.169479 3.959968 4.484609 4.253289 6 7 8 9 10 6 C 0.000000 7 H 2.182807 0.000000 8 H 3.440377 2.491633 0.000000 9 H 2.136725 4.303865 4.989198 0.000000 10 H 1.087928 2.465208 4.305858 2.501371 0.000000 11 C 3.663766 5.285979 4.662742 2.651113 4.556037 12 C 4.227464 4.568390 2.648631 4.662422 5.313115 13 H 4.885451 4.759198 2.453481 5.613583 5.943937 14 H 4.926708 5.552306 3.728612 4.935326 6.008252 15 H 4.589765 5.982808 4.939381 3.730169 5.542629 16 H 4.022933 5.909793 5.612490 2.453092 4.735042 17 S 3.160177 3.436457 3.029943 3.911023 3.852494 18 O 2.747678 3.893097 3.936958 2.765225 3.360309 19 O 3.772255 3.320907 3.290687 4.951861 4.216408 11 12 13 14 15 11 C 0.000000 12 C 2.956311 0.000000 13 H 4.035020 1.079553 0.000000 14 H 2.719431 1.080045 1.799806 0.000000 15 H 1.080124 2.720975 3.743738 2.109981 0.000000 16 H 1.080708 4.036935 5.115720 3.745505 1.801732 17 S 4.279462 3.712023 4.092608 4.428334 4.821648 18 O 3.546956 4.046629 4.729952 4.545065 4.282572 19 O 5.627534 4.745093 4.883495 5.589333 6.182940 16 17 18 19 16 H 0.000000 17 S 4.926622 0.000000 18 O 3.936537 1.423214 0.000000 19 O 6.269764 1.418621 2.590579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4826350 0.8880707 0.8325702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4264598958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 0.000060 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340570303268E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083919 -0.000116561 0.000497622 2 6 -0.002243105 -0.000273088 0.002968964 3 6 -0.001176770 -0.000414394 0.001574985 4 6 -0.001489536 -0.000429265 0.001714919 5 6 -0.003084501 -0.000849171 0.003477171 6 6 -0.000490468 -0.000243391 0.000653439 7 1 0.000064526 -0.000016775 -0.000054208 8 1 -0.000284916 -0.000026428 0.000335119 9 1 -0.000451183 -0.000082491 0.000522430 10 1 0.000023216 0.000001157 -0.000008902 11 6 0.000071906 0.000499974 -0.000687753 12 6 0.000265538 -0.000249324 -0.000630228 13 1 0.000035146 -0.000010763 -0.000091784 14 1 0.000129237 -0.000015459 -0.000173351 15 1 0.000168792 0.000065301 -0.000221440 16 1 -0.000023393 0.000062008 -0.000074516 17 16 0.004558614 -0.000449178 -0.004580223 18 8 0.003097450 0.001083433 -0.005292026 19 8 0.000913365 0.001464416 0.000069783 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292026 RMS 0.001524267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005226131 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.03178 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521634 -0.358173 1.767537 2 6 0 0.035303 0.822786 1.317574 3 6 0 -1.139391 0.897186 0.427868 4 6 0 -1.657196 -0.394533 -0.100202 5 6 0 -0.909341 -1.616812 0.260775 6 6 0 0.045880 -1.615155 1.216825 7 1 0 1.323920 -0.402397 2.506216 8 1 0 0.432566 1.772591 1.680037 9 1 0 -1.192341 -2.531368 -0.262439 10 1 0 0.533301 -2.530307 1.546576 11 6 0 -2.782287 -0.489310 -0.826684 12 6 0 -1.719072 2.080819 0.168936 13 1 0 -1.362481 3.018352 0.568061 14 1 0 -2.595447 2.194603 -0.452019 15 1 0 -3.397166 0.357013 -1.095616 16 1 0 -3.164991 -1.426269 -1.205522 17 16 0 1.418461 0.362883 -0.848300 18 8 0 0.728251 -0.780009 -1.336562 19 8 0 2.735280 0.531206 -0.350265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354122 0.000000 3 C 2.475811 1.475473 0.000000 4 C 2.870029 2.521211 1.488461 0.000000 5 C 2.429442 2.821491 2.530025 1.477687 0.000000 6 C 1.452456 2.440045 2.887764 2.474863 1.351474 7 H 1.091452 2.138802 3.475104 3.959865 3.391793 8 H 2.134419 1.091480 2.192103 3.497539 3.911914 9 H 3.432388 3.905623 3.497757 2.192823 1.090988 10 H 2.183375 3.397598 3.974558 3.474433 2.137515 11 C 4.202745 3.776010 2.489051 1.342605 2.441671 12 C 3.677631 2.445373 1.343155 2.490709 3.786367 13 H 4.048401 2.708521 2.137469 3.490160 4.667388 14 H 4.599922 3.454590 2.139531 2.776277 4.228228 15 H 4.905724 4.221644 2.776749 2.140833 3.453267 16 H 4.855009 4.654691 3.488475 2.135336 2.697090 17 S 2.857765 2.610679 2.908039 3.254688 3.250831 18 O 3.139437 3.177037 3.068270 2.714320 2.435864 19 O 3.190032 3.186939 3.968943 4.495927 4.274413 6 7 8 9 10 6 C 0.000000 7 H 2.183277 0.000000 8 H 3.441064 2.491517 0.000000 9 H 2.135617 4.304595 4.993756 0.000000 10 H 1.088034 2.464546 4.306146 2.500075 0.000000 11 C 3.666331 5.289301 4.662094 2.648830 4.559732 12 C 4.227689 4.570453 2.647258 4.662167 5.313526 13 H 4.886079 4.761798 2.451654 5.614096 5.944670 14 H 4.927059 5.554908 3.727281 4.933502 6.009012 15 H 4.592537 5.986531 4.937101 3.728026 5.546744 16 H 4.026554 5.914021 5.612627 2.449897 4.740286 17 S 3.171964 3.442001 3.058064 3.941599 3.858690 18 O 2.771802 3.906963 3.962710 2.812414 3.378466 19 O 3.780940 3.320096 3.311443 4.981292 4.221324 11 12 13 14 15 11 C 0.000000 12 C 2.954192 0.000000 13 H 4.032971 1.079549 0.000000 14 H 2.716371 1.080077 1.799815 0.000000 15 H 1.080122 2.717830 3.740387 2.105637 0.000000 16 H 1.080682 4.034785 5.113639 3.742040 1.801688 17 S 4.286371 3.718896 4.097711 4.429864 4.821977 18 O 3.559263 4.054658 4.735641 4.547274 4.286016 19 O 5.631338 4.744694 4.880662 5.585149 6.180031 16 17 18 19 16 H 0.000000 17 S 4.933225 0.000000 18 O 3.948691 1.421616 0.000000 19 O 6.275060 1.417880 2.592341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748465 0.8820543 0.8295096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9643981465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426603468367E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137135 -0.000130741 0.000474941 2 6 -0.002011368 -0.000283613 0.002640901 3 6 -0.001129708 -0.000370148 0.001486212 4 6 -0.001426638 -0.000385568 0.001613563 5 6 -0.002792463 -0.000734483 0.003169991 6 6 -0.000536106 -0.000225943 0.000664239 7 1 0.000051427 -0.000015323 -0.000046074 8 1 -0.000256133 -0.000029655 0.000300770 9 1 -0.000404393 -0.000064183 0.000479299 10 1 0.000006615 -0.000001958 0.000001858 11 6 0.000075835 0.000424199 -0.000607745 12 6 0.000252465 -0.000235389 -0.000547698 13 1 0.000038201 -0.000010944 -0.000087028 14 1 0.000118216 -0.000015314 -0.000151874 15 1 0.000155408 0.000052958 -0.000196868 16 1 -0.000015178 0.000054069 -0.000071786 17 16 0.004267715 -0.000389500 -0.004276219 18 8 0.002899452 0.000989267 -0.004916408 19 8 0.000843787 0.001372267 0.000069927 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916408 RMS 0.001410481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005420705 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.33501 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520880 -0.358731 1.769991 2 6 0 0.025467 0.821344 1.330366 3 6 0 -1.144874 0.895125 0.435239 4 6 0 -1.663931 -0.396360 -0.092015 5 6 0 -0.923083 -1.620192 0.276321 6 6 0 0.043068 -1.616390 1.220280 7 1 0 1.327234 -0.403495 2.504106 8 1 0 0.418269 1.771302 1.697158 9 1 0 -1.216514 -2.537462 -0.236396 10 1 0 0.533666 -2.530939 1.547284 11 6 0 -2.782143 -0.487431 -0.829739 12 6 0 -1.717900 2.079878 0.166341 13 1 0 -1.360082 3.017997 0.562969 14 1 0 -2.589557 2.194080 -0.461192 15 1 0 -3.389635 0.361335 -1.107620 16 1 0 -3.165833 -1.423437 -1.209870 17 16 0 1.426340 0.362161 -0.856269 18 8 0 0.739096 -0.776314 -1.354759 19 8 0 2.738477 0.536310 -0.349966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353248 0.000000 3 C 2.475571 1.475261 0.000000 4 C 2.870868 2.521911 1.488405 0.000000 5 C 2.430507 2.823448 2.530073 1.477259 0.000000 6 C 1.453339 2.440282 2.887075 2.474760 1.350748 7 H 1.091391 2.138339 3.475333 3.960677 3.392241 8 H 2.133746 1.091444 2.191698 3.497921 3.914107 9 H 3.433802 3.908816 3.498411 2.192110 1.091038 10 H 2.183633 3.397517 3.973922 3.474646 2.137036 11 C 4.205369 3.776456 2.488430 1.342732 2.441848 12 C 3.678403 2.445034 1.343245 2.490264 3.786073 13 H 4.049346 2.708122 2.137572 3.489865 4.667540 14 H 4.601070 3.454336 2.139622 2.775510 4.227261 15 H 4.908285 4.221173 2.775661 2.140936 3.453350 16 H 4.858501 4.655775 3.488035 2.135462 2.697667 17 S 2.869981 2.637171 2.926293 3.272494 3.276015 18 O 3.160073 3.204946 3.089846 2.741063 2.476972 19 O 3.195787 3.203933 3.978155 4.507506 4.295318 6 7 8 9 10 6 C 0.000000 7 H 2.183668 0.000000 8 H 3.441605 2.491410 0.000000 9 H 2.134672 4.305208 4.997659 0.000000 10 H 1.088127 2.463996 4.306398 2.498937 0.000000 11 C 3.668643 5.292310 4.661515 2.646862 4.562977 12 C 4.227788 4.572213 2.646099 4.661911 5.313774 13 H 4.886555 4.764061 2.450135 5.614510 5.945237 14 H 4.927245 5.557125 3.726155 4.931863 6.009518 15 H 4.594993 5.989856 4.935070 3.726193 5.550320 16 H 4.029877 5.917901 5.612749 2.447152 4.744972 17 S 3.184362 3.447923 3.085754 3.971994 3.865743 18 O 2.796607 3.921191 3.988418 2.859509 3.397465 19 O 3.790121 3.319724 3.331559 5.010282 4.227146 11 12 13 14 15 11 C 0.000000 12 C 2.952264 0.000000 13 H 4.031119 1.079544 0.000000 14 H 2.713562 1.080104 1.799821 0.000000 15 H 1.080124 2.714969 3.737352 2.101653 0.000000 16 H 1.080659 4.032825 5.111754 3.738855 1.801653 17 S 4.293465 3.725927 4.102664 4.431642 4.822530 18 O 3.571866 4.063054 4.741416 4.549905 4.289725 19 O 5.635200 4.744310 4.877541 5.581086 6.177249 16 17 18 19 16 H 0.000000 17 S 4.939782 0.000000 18 O 3.960838 1.420184 0.000000 19 O 6.280201 1.417171 2.594246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4671154 0.8760079 0.8263730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5021079401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505667542444E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189377 -0.000139718 0.000456369 2 6 -0.001791929 -0.000282965 0.002332119 3 6 -0.001066815 -0.000327237 0.001379081 4 6 -0.001348446 -0.000344232 0.001498366 5 6 -0.002527962 -0.000636572 0.002880130 6 6 -0.000582532 -0.000211641 0.000675392 7 1 0.000039118 -0.000014284 -0.000038340 8 1 -0.000227124 -0.000031054 0.000266403 9 1 -0.000360827 -0.000048930 0.000436432 10 1 -0.000008208 -0.000004505 0.000012220 11 6 0.000071425 0.000349690 -0.000520510 12 6 0.000231779 -0.000220215 -0.000457917 13 1 0.000039236 -0.000011422 -0.000079339 14 1 0.000106160 -0.000014551 -0.000130226 15 1 0.000141500 0.000041242 -0.000173100 16 1 -0.000009489 0.000045761 -0.000065449 17 16 0.003977580 -0.000324233 -0.003977055 18 8 0.002729728 0.000903375 -0.004563030 19 8 0.000776182 0.001271490 0.000068456 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563030 RMS 0.001301580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005631216 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.63824 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519766 -0.359411 1.772573 2 6 0 0.015928 0.819803 1.342640 3 6 0 -1.150473 0.893111 0.442662 4 6 0 -1.670825 -0.398132 -0.083742 5 6 0 -0.936659 -1.623377 0.291692 6 6 0 0.039763 -1.617642 1.224135 7 1 0 1.330009 -0.404615 2.502277 8 1 0 0.404527 1.769822 1.713619 9 1 0 -1.240164 -2.543153 -0.210656 10 1 0 0.533061 -2.531708 1.548695 11 6 0 -2.782035 -0.485781 -0.832579 12 6 0 -1.716762 2.078936 0.164013 13 1 0 -1.357462 3.017595 0.558002 14 1 0 -2.583878 2.193566 -0.469742 15 1 0 -3.382284 0.365243 -1.119178 16 1 0 -3.166468 -1.420889 -1.214105 17 16 0 1.434342 0.361523 -0.864344 18 8 0 0.750253 -0.772652 -1.373193 19 8 0 2.741695 0.541448 -0.349645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352494 0.000000 3 C 2.475312 1.475068 0.000000 4 C 2.871601 2.522512 1.488346 0.000000 5 C 2.431417 2.825074 2.530063 1.476880 0.000000 6 C 1.454075 2.440441 2.886389 2.474643 1.350142 7 H 1.091333 2.137936 3.475472 3.961382 3.392617 8 H 2.133163 1.091407 2.191342 3.498230 3.915923 9 H 3.435007 3.911517 3.498967 2.191503 1.091080 10 H 2.183844 3.397428 3.973284 3.474782 2.136633 11 C 4.207692 3.776867 2.487885 1.342843 2.442033 12 C 3.679002 2.444748 1.343321 2.489852 3.785761 13 H 4.050103 2.707793 2.137658 3.489588 4.667614 14 H 4.601985 3.454120 2.139699 2.774809 4.226366 15 H 4.910533 4.220784 2.774701 2.141019 3.453440 16 H 4.861615 4.656747 3.487650 2.135579 2.698236 17 S 2.882625 2.663212 2.944846 3.290664 3.301195 18 O 3.181153 3.232785 3.112050 2.768495 2.518183 19 O 3.201925 3.220422 3.987529 4.519275 4.316024 6 7 8 9 10 6 C 0.000000 7 H 2.183991 0.000000 8 H 3.442028 2.491320 0.000000 9 H 2.133871 4.305710 5.000959 0.000000 10 H 1.088209 2.463528 4.306609 2.497954 0.000000 11 C 3.670658 5.294975 4.661013 2.645172 4.565758 12 C 4.227757 4.573655 2.645127 4.661676 5.313858 13 H 4.886859 4.765945 2.448876 5.614847 5.945613 14 H 4.927273 5.558953 3.725210 4.930436 6.009793 15 H 4.597103 5.992773 4.933307 3.724628 5.553359 16 H 4.032821 5.921369 5.612861 2.444797 4.749053 17 S 3.197451 3.454272 3.112831 4.002178 3.873739 18 O 2.822219 3.935840 4.013989 2.906531 3.417438 19 O 3.799854 3.319842 3.350868 5.038778 4.233916 11 12 13 14 15 11 C 0.000000 12 C 2.950555 0.000000 13 H 4.029487 1.079539 0.000000 14 H 2.711055 1.080127 1.799827 0.000000 15 H 1.080129 2.712432 3.734676 2.098091 0.000000 16 H 1.080638 4.031083 5.110088 3.736010 1.801625 17 S 4.300786 3.733160 4.107548 4.433755 4.823363 18 O 3.584915 4.071944 4.747415 4.553143 4.293855 19 O 5.639150 4.744002 4.874240 5.577243 6.174653 16 17 18 19 16 H 0.000000 17 S 4.946390 0.000000 18 O 3.973188 1.418894 0.000000 19 O 6.285256 1.416496 2.596219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594445 0.8699294 0.8231475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0390711620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 0.000060 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578134496976E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238560 -0.000145599 0.000442802 2 6 -0.001586642 -0.000274370 0.002044505 3 6 -0.000993671 -0.000287448 0.001261761 4 6 -0.001260572 -0.000305893 0.001376203 5 6 -0.002287932 -0.000552246 0.002608041 6 6 -0.000626473 -0.000199943 0.000687556 7 1 0.000027709 -0.000013597 -0.000030754 8 1 -0.000198739 -0.000030928 0.000232943 9 1 -0.000320831 -0.000036410 0.000394799 10 1 -0.000021354 -0.000006667 0.000022227 11 6 0.000058861 0.000280205 -0.000430714 12 6 0.000203774 -0.000204547 -0.000366101 13 1 0.000038418 -0.000011984 -0.000069797 14 1 0.000093415 -0.000013416 -0.000109200 15 1 0.000127411 0.000030622 -0.000150515 16 1 -0.000006203 0.000037657 -0.000056773 17 16 0.003695952 -0.000257457 -0.003690115 18 8 0.002583215 0.000824970 -0.004233365 19 8 0.000712223 0.001167049 0.000066497 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233365 RMS 0.001198965 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005815397 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.94146 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518251 -0.360203 1.775317 2 6 0 0.006721 0.818187 1.354354 3 6 0 -1.156132 0.891153 0.450050 4 6 0 -1.677825 -0.399846 -0.075455 5 6 0 -0.950083 -1.626388 0.306871 6 6 0 0.035906 -1.618926 1.228435 7 1 0 1.332191 -0.405774 2.500788 8 1 0 0.391466 1.768188 1.729262 9 1 0 -1.263254 -2.548451 -0.185319 10 1 0 0.531426 -2.532618 1.550906 11 6 0 -2.782010 -0.484373 -0.835134 12 6 0 -1.715711 2.077993 0.162021 13 1 0 -1.354722 3.017127 0.553312 14 1 0 -2.578512 2.193073 -0.477545 15 1 0 -3.375189 0.368715 -1.130211 16 1 0 -3.167004 -1.418662 -1.218046 17 16 0 1.442460 0.360989 -0.872525 18 8 0 0.761803 -0.769019 -1.391894 19 8 0 2.744933 0.546587 -0.349298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351841 0.000000 3 C 2.475031 1.474896 0.000000 4 C 2.872225 2.523025 1.488287 0.000000 5 C 2.432193 2.826419 2.530014 1.476545 0.000000 6 C 1.454689 2.440538 2.885712 2.474502 1.349634 7 H 1.091276 2.137583 3.475528 3.961976 3.392926 8 H 2.132661 1.091369 2.191034 3.498476 3.917409 9 H 3.436026 3.913780 3.499434 2.190991 1.091112 10 H 2.184014 3.397328 3.972649 3.474846 2.136292 11 C 4.209702 3.777240 2.487418 1.342937 2.442197 12 C 3.679417 2.444492 1.343384 2.489482 3.785447 13 H 4.050640 2.707496 2.137725 3.489334 4.667623 14 H 4.602667 3.453925 2.139765 2.774193 4.225562 15 H 4.912462 4.220474 2.773875 2.141084 3.453517 16 H 4.864325 4.657603 3.487320 2.135686 2.698752 17 S 2.895746 2.688748 2.963605 3.309134 3.326395 18 O 3.202760 3.260560 3.134869 2.796620 2.559578 19 O 3.208485 3.236357 3.996998 4.531171 4.336534 6 7 8 9 10 6 C 0.000000 7 H 2.184256 0.000000 8 H 3.442353 2.491250 0.000000 9 H 2.133197 4.306108 5.003707 0.000000 10 H 1.088283 2.463121 4.306777 2.497119 0.000000 11 C 3.672353 5.297282 4.660590 2.643727 4.568079 12 C 4.227602 4.574782 2.644317 4.661475 5.313789 13 H 4.886986 4.767433 2.447832 5.615122 5.945790 14 H 4.927159 5.560402 3.724418 4.929234 6.009865 15 H 4.598858 5.995282 4.931815 3.723298 5.555876 16 H 4.035345 5.924392 5.612962 2.442788 4.752513 17 S 3.211307 3.461116 3.139123 4.032118 3.882777 18 O 2.848753 3.950982 4.039330 2.953482 3.438521 19 O 3.810186 3.320516 3.369204 5.066726 4.241685 11 12 13 14 15 11 C 0.000000 12 C 2.949074 0.000000 13 H 4.028081 1.079534 0.000000 14 H 2.708875 1.080146 1.799831 0.000000 15 H 1.080135 2.710233 3.732375 2.094982 0.000000 16 H 1.080619 4.029571 5.108650 3.733537 1.801603 17 S 4.308385 3.740646 4.112458 4.436300 4.824542 18 O 3.598557 4.081447 4.753778 4.557162 4.298560 19 O 5.643227 4.743838 4.870878 5.573727 6.172306 16 17 18 19 16 H 0.000000 17 S 4.953151 0.000000 18 O 3.985949 1.417729 0.000000 19 O 6.290305 1.415856 2.598197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518387 0.8638155 0.8198198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5747875445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644438096106E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-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 -0.000283046 -0.000149743 0.000434166 2 6 -0.001396453 -0.000260346 0.001779132 3 6 -0.000914844 -0.000251740 0.001140819 4 6 -0.001167434 -0.000270817 0.001252437 5 6 -0.002069390 -0.000479004 0.002353409 6 6 -0.000665277 -0.000190358 0.000700354 7 1 0.000017303 -0.000013203 -0.000023246 8 1 -0.000171565 -0.000029581 0.000201041 9 1 -0.000284439 -0.000026330 0.000354908 10 1 -0.000032851 -0.000008538 0.000031769 11 6 0.000039244 0.000218144 -0.000342182 12 6 0.000169413 -0.000188884 -0.000276451 13 1 0.000036023 -0.000012451 -0.000059353 14 1 0.000080290 -0.000012117 -0.000089363 15 1 0.000113381 0.000021387 -0.000129333 16 1 -0.000004987 0.000030172 -0.000046873 17 16 0.003427785 -0.000192782 -0.003419882 18 8 0.002454303 0.000753392 -0.003926079 19 8 0.000652542 0.001062799 0.000064727 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926079 RMS 0.001103336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005943039 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.24467 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516302 -0.361103 1.778264 2 6 0 -0.002116 0.816515 1.365466 3 6 0 -1.161797 0.889258 0.457331 4 6 0 -1.684882 -0.401498 -0.067219 5 6 0 -0.963355 -1.629240 0.321828 6 6 0 0.031449 -1.620256 1.233224 7 1 0 1.333727 -0.406988 2.499704 8 1 0 0.379204 1.766440 1.743937 9 1 0 -1.285737 -2.553367 -0.160494 10 1 0 0.528704 -2.533675 1.554011 11 6 0 -2.782118 -0.483212 -0.837343 12 6 0 -1.714804 2.077048 0.160423 13 1 0 -1.351970 3.016582 0.549028 14 1 0 -2.573566 2.192603 -0.484495 15 1 0 -3.368428 0.371750 -1.140634 16 1 0 -3.167558 -1.416772 -1.221539 17 16 0 1.450694 0.360572 -0.880816 18 8 0 0.773810 -0.765411 -1.410876 19 8 0 2.748194 0.551695 -0.348923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351275 0.000000 3 C 2.474729 1.474741 0.000000 4 C 2.872742 2.523458 1.488228 0.000000 5 C 2.432850 2.827521 2.529936 1.476249 0.000000 6 C 1.455203 2.440587 2.885049 2.474331 1.349207 7 H 1.091221 2.137272 3.475512 3.962464 3.393173 8 H 2.132231 1.091330 2.190773 3.498669 3.918609 9 H 3.436881 3.915653 3.499819 2.190561 1.091135 10 H 2.184150 3.397218 3.972024 3.474842 2.136005 11 C 4.211399 3.777574 2.487025 1.343017 2.442326 12 C 3.679650 2.444253 1.343434 2.489158 3.785142 13 H 4.050953 2.707207 2.137774 3.489106 4.667580 14 H 4.603127 3.453741 2.139821 2.773669 4.224858 15 H 4.914079 4.220238 2.773180 2.141136 3.453569 16 H 4.866629 4.658346 3.487041 2.135782 2.699191 17 S 2.909400 2.713729 2.982492 3.327841 3.351617 18 O 3.224964 3.288257 3.158276 2.825423 2.601193 19 O 3.215504 3.251687 4.006498 4.543137 4.356831 6 7 8 9 10 6 C 0.000000 7 H 2.184471 0.000000 8 H 3.442595 2.491201 0.000000 9 H 2.132634 4.306412 5.005957 0.000000 10 H 1.088348 2.462762 4.306902 2.496420 0.000000 11 C 3.673728 5.299233 4.660246 2.642503 4.569958 12 C 4.227335 4.575611 2.643646 4.661312 5.313585 13 H 4.886945 4.768536 2.446963 5.615348 5.945778 14 H 4.926922 5.561497 3.723758 4.928256 6.009766 15 H 4.600267 5.997396 4.930584 3.722175 5.557900 16 H 4.037439 5.926961 5.613056 2.441088 4.755365 17 S 3.226004 3.468536 3.164472 4.061768 3.892957 18 O 2.876305 3.966688 4.064336 3.000329 3.460837 19 O 3.821160 3.321817 3.386411 5.094066 4.250506 11 12 13 14 15 11 C 0.000000 12 C 2.947818 0.000000 13 H 4.026898 1.079530 0.000000 14 H 2.707025 1.080159 1.799835 0.000000 15 H 1.080142 2.708369 3.730442 2.092326 0.000000 16 H 1.080604 4.028287 5.107435 3.731441 1.801585 17 S 4.316314 3.748447 4.117495 4.439378 4.826134 18 O 3.612922 4.091670 4.760634 4.562123 4.303987 19 O 5.647472 4.743890 4.867579 5.570645 6.170272 16 17 18 19 16 H 0.000000 17 S 4.960171 0.000000 18 O 3.999313 1.416677 0.000000 19 O 6.295430 1.415253 2.600135 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4443052 0.8576635 0.8163770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1088919329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 0.000055 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705040394206E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321659 -0.000152905 0.000429658 2 6 -0.001221864 -0.000242850 0.001536693 3 6 -0.000833994 -0.000220463 0.001021265 4 6 -0.001072424 -0.000239052 0.001131062 5 6 -0.001869803 -0.000415004 0.002115715 6 6 -0.000696882 -0.000182356 0.000712647 7 1 0.000007998 -0.000013047 -0.000015861 8 1 -0.000146043 -0.000027330 0.000171181 9 1 -0.000251531 -0.000018366 0.000317053 10 1 -0.000042685 -0.000010136 0.000040641 11 6 0.000014251 0.000164730 -0.000257942 12 6 0.000130228 -0.000173513 -0.000192139 13 1 0.000032387 -0.000012709 -0.000048761 14 1 0.000067107 -0.000010801 -0.000071105 15 1 0.000099603 0.000013677 -0.000109701 16 1 -0.000005398 0.000023560 -0.000036649 17 16 0.003175995 -0.000133008 -0.003168786 18 8 0.002337555 0.000687974 -0.003638426 19 8 0.000597160 0.000961600 0.000063452 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638426 RMS 0.001014901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005996336 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.54788 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513895 -0.362108 1.781455 2 6 0 -0.010550 0.814806 1.375937 3 6 0 -1.167424 0.887431 0.464443 4 6 0 -1.691952 -0.403086 -0.059090 5 6 0 -0.976458 -1.631943 0.336523 6 6 0 0.026361 -1.621640 1.238542 7 1 0 1.334571 -0.408272 2.499095 8 1 0 0.367845 1.764614 1.757510 9 1 0 -1.307563 -2.557910 -0.136297 10 1 0 0.524855 -2.534887 1.558093 11 6 0 -2.782411 -0.482290 -0.839154 12 6 0 -1.714105 2.076099 0.159264 13 1 0 -1.349318 3.015953 0.545250 14 1 0 -2.569147 2.192150 -0.490505 15 1 0 -3.362081 0.374361 -1.150365 16 1 0 -3.168239 -1.415216 -1.224464 17 16 0 1.459044 0.360282 -0.889223 18 8 0 0.786318 -0.761833 -1.430134 19 8 0 2.751476 0.556745 -0.348514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350782 0.000000 3 C 2.474410 1.474603 0.000000 4 C 2.873159 2.523821 1.488170 0.000000 5 C 2.433405 2.828417 2.529837 1.475985 0.000000 6 C 1.455633 2.440596 2.884405 2.474131 1.348847 7 H 1.091168 2.136997 3.475433 3.962850 3.393367 8 H 2.131865 1.091291 2.190554 3.498817 3.919560 9 H 3.437591 3.917181 3.500129 2.190202 1.091148 10 H 2.184257 3.397099 3.971416 3.474779 2.135762 11 C 4.212798 3.777870 2.486701 1.343084 2.442414 12 C 3.679720 2.444023 1.343475 2.488880 3.784854 13 H 4.051056 2.706914 2.137807 3.488904 4.667497 14 H 4.603388 3.453563 2.139870 2.773236 4.224254 15 H 4.915398 4.220065 2.772609 2.141176 3.453590 16 H 4.868541 4.658978 3.486810 2.135867 2.699547 17 S 2.923641 2.738111 3.001439 3.346734 3.376846 18 O 3.247814 3.315844 3.182232 2.854869 2.643019 19 O 3.223015 3.266361 4.015972 4.555117 4.376885 6 7 8 9 10 6 C 0.000000 7 H 2.184644 0.000000 8 H 3.442769 2.491172 0.000000 9 H 2.132167 4.306635 5.007765 0.000000 10 H 1.088407 2.462441 4.306986 2.495846 0.000000 11 C 3.674798 5.300842 4.659974 2.641474 4.571429 12 C 4.226977 4.576170 2.643091 4.661188 5.313271 13 H 4.886759 4.769286 2.446236 5.615532 5.945603 14 H 4.926587 5.562276 3.723208 4.927487 6.009533 15 H 4.601351 5.999134 4.929593 3.721235 5.559473 16 H 4.039118 5.929091 5.613143 2.439666 4.757649 17 S 3.241601 3.476617 3.188740 4.091071 3.904365 18 O 2.904932 3.983017 4.088903 3.047006 3.484477 19 O 3.832800 3.323816 3.402349 5.120733 4.260420 11 12 13 14 15 11 C 0.000000 12 C 2.946773 0.000000 13 H 4.025921 1.079528 0.000000 14 H 2.705489 1.080169 1.799839 0.000000 15 H 1.080148 2.706818 3.728851 2.090100 0.000000 16 H 1.080591 4.027218 5.106429 3.729705 1.801569 17 S 4.324625 3.756624 4.122766 4.443089 4.828213 18 O 3.628116 4.102701 4.768097 4.568157 4.310268 19 O 5.651923 4.744226 4.864466 5.568100 6.168614 16 17 18 19 16 H 0.000000 17 S 4.967547 0.000000 18 O 4.013443 1.415729 0.000000 19 O 6.300709 1.414688 2.601998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368543 0.8514728 0.8128075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6412350850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 0.000051 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760407754808E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353648 -0.000155316 0.000428025 2 6 -0.001063166 -0.000223437 0.001317662 3 6 -0.000753989 -0.000193516 0.000906754 4 6 -0.000978139 -0.000210491 0.001014910 5 6 -0.001687126 -0.000358882 0.001894518 6 6 -0.000719822 -0.000175384 0.000722841 7 1 -0.000000148 -0.000013057 -0.000008724 8 1 -0.000122523 -0.000024500 0.000143732 9 1 -0.000221929 -0.000012270 0.000281415 10 1 -0.000050836 -0.000011432 0.000048586 11 6 -0.000014157 0.000120265 -0.000180280 12 6 0.000088144 -0.000158584 -0.000115367 13 1 0.000027874 -0.000012705 -0.000038577 14 1 0.000054208 -0.000009552 -0.000054667 15 1 0.000086248 0.000007510 -0.000091734 16 1 -0.000006959 0.000017939 -0.000026772 17 16 0.002942024 -0.000079993 -0.002937814 18 8 0.002228177 0.000627969 -0.003367208 19 8 0.000545768 0.000865436 0.000062699 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367208 RMS 0.000933524 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005964796 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.85108 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511014 -0.363216 1.784926 2 6 0 -0.018553 0.813076 1.385738 3 6 0 -1.172975 0.885673 0.471335 4 6 0 -1.698993 -0.404607 -0.051122 5 6 0 -0.989369 -1.634504 0.350910 6 6 0 0.020628 -1.623088 1.244412 7 1 0 1.334689 -0.409640 2.499026 8 1 0 0.357470 1.762747 1.769878 9 1 0 -1.328677 -2.562091 -0.112846 10 1 0 0.519861 -2.536257 1.563212 11 6 0 -2.782937 -0.481592 -0.840528 12 6 0 -1.713671 2.075143 0.158576 13 1 0 -1.346876 3.015241 0.542054 14 1 0 -2.565353 2.191705 -0.495510 15 1 0 -3.356222 0.376571 -1.159325 16 1 0 -3.169147 -1.413975 -1.226735 17 16 0 1.467512 0.360124 -0.897756 18 8 0 0.799345 -0.758289 -1.449637 19 8 0 2.754777 0.561716 -0.348064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350355 0.000000 3 C 2.474079 1.474480 0.000000 4 C 2.873485 2.524123 1.488113 0.000000 5 C 2.433871 2.829134 2.529725 1.475751 0.000000 6 C 1.455991 2.440575 2.883786 2.473904 1.348544 7 H 1.091116 2.136753 3.475305 3.963144 3.393515 8 H 2.131554 1.091252 2.190373 3.498929 3.920301 9 H 3.438176 3.918409 3.500370 2.189904 1.091154 10 H 2.184340 3.396972 3.970830 3.474667 2.135559 11 C 4.213922 3.778127 2.486439 1.343140 2.442461 12 C 3.679651 2.443801 1.343506 2.488644 3.784585 13 H 4.050982 2.706616 2.137826 3.488725 4.667383 14 H 4.603482 3.453390 2.139912 2.772886 4.223745 15 H 4.916444 4.219942 2.772148 2.141206 3.453581 16 H 4.870092 4.659509 3.486622 2.135941 2.699820 17 S 2.938518 2.761864 3.020394 3.365762 3.402053 18 O 3.271333 3.343276 3.206679 2.884897 2.684999 19 O 3.231040 3.280337 4.025369 4.567058 4.396655 6 7 8 9 10 6 C 0.000000 7 H 2.184781 0.000000 8 H 3.442884 2.491160 0.000000 9 H 2.131784 4.306790 5.009188 0.000000 10 H 1.088459 2.462152 4.307030 2.495382 0.000000 11 C 3.675591 5.302136 4.659767 2.640619 4.572536 12 C 4.226552 4.576500 2.642633 4.661097 5.312878 13 H 4.886457 4.769732 2.445626 5.615679 5.945300 14 H 4.926182 5.562785 3.722752 4.926903 6.009201 15 H 4.602141 6.000526 4.928815 3.720455 5.560647 16 H 4.040416 5.930812 5.613224 2.438493 4.759423 17 S 3.258141 3.485442 3.211824 4.119963 3.917068 18 O 2.934651 4.000012 4.112925 3.093411 3.509493 19 O 3.845116 3.326576 3.416904 5.146659 4.271447 11 12 13 14 15 11 C 0.000000 12 C 2.945918 0.000000 13 H 4.025126 1.079526 0.000000 14 H 2.704237 1.080175 1.799843 0.000000 15 H 1.080153 2.705547 3.727564 2.088261 0.000000 16 H 1.080580 4.026344 5.105609 3.728296 1.801554 17 S 4.333368 3.765242 4.128374 4.447526 4.830848 18 O 3.644218 4.114600 4.776256 4.575370 4.317514 19 O 5.656615 4.744910 4.861651 5.566182 6.167392 16 17 18 19 16 H 0.000000 17 S 4.975366 0.000000 18 O 4.028466 1.414873 0.000000 19 O 6.306211 1.414161 2.603764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294984 0.8452460 0.8091020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1719195465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 0.000047 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.810993330020E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378634 -0.000156841 0.000427791 2 6 -0.000920509 -0.000203360 0.001122285 3 6 -0.000677015 -0.000170521 0.000799795 4 6 -0.000886609 -0.000184939 0.000905835 5 6 -0.001519743 -0.000309663 0.001689586 6 6 -0.000733220 -0.000168895 0.000729163 7 1 -0.000007113 -0.000013156 -0.000001986 8 1 -0.000101286 -0.000021418 0.000118962 9 1 -0.000195427 -0.000007774 0.000248152 10 1 -0.000057309 -0.000012375 0.000055348 11 6 -0.000043949 0.000084399 -0.000110813 12 6 0.000045265 -0.000144180 -0.000047490 13 1 0.000022848 -0.000012427 -0.000029152 14 1 0.000041937 -0.000008409 -0.000040184 15 1 0.000073498 0.000002792 -0.000075526 16 1 -0.000009224 0.000013330 -0.000017686 17 16 0.002726296 -0.000034636 -0.002726941 18 8 0.002122268 0.000572541 -0.003109462 19 8 0.000497929 0.000775531 0.000062323 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109462 RMS 0.000858840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005852106 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.15428 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507656 -0.364428 1.788710 2 6 0 -0.026106 0.811339 1.394853 3 6 0 -1.178417 0.883987 0.477973 4 6 0 -1.705970 -0.406061 -0.043355 5 6 0 -1.002059 -1.636927 0.364937 6 6 0 0.014256 -1.624603 1.250846 7 1 0 1.334061 -0.411103 2.499554 8 1 0 0.348130 1.760868 1.780974 9 1 0 -1.349029 -2.565920 -0.090253 10 1 0 0.513730 -2.537783 1.569396 11 6 0 -2.783736 -0.481094 -0.841437 12 6 0 -1.713555 2.074180 0.158381 13 1 0 -1.344742 3.014451 0.539490 14 1 0 -2.562264 2.191257 -0.499471 15 1 0 -3.350919 0.378417 -1.167452 16 1 0 -3.170369 -1.413020 -1.228301 17 16 0 1.476100 0.360098 -0.906425 18 8 0 0.812889 -0.754789 -1.469334 19 8 0 2.758094 0.566589 -0.347568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349982 0.000000 3 C 2.473744 1.474370 0.000000 4 C 2.873731 2.524371 1.488059 0.000000 5 C 2.434260 2.829703 2.529602 1.475541 0.000000 6 C 1.456291 2.440529 2.883197 2.473656 1.348288 7 H 1.091065 2.136535 3.475139 3.963357 3.393624 8 H 2.131289 1.091214 2.190223 3.499012 3.920865 9 H 3.438655 3.919381 3.500549 2.189656 1.091153 10 H 2.184401 3.396838 3.970274 3.474517 2.135387 11 C 4.214801 3.778347 2.486230 1.343185 2.442471 12 C 3.679478 2.443587 1.343529 2.488444 3.784337 13 H 4.050771 2.706316 2.137832 3.488567 4.667249 14 H 4.603445 3.453221 2.139950 2.772606 4.223320 15 H 4.917246 4.219859 2.771784 2.141228 3.453544 16 H 4.871320 4.659946 3.486472 2.136007 2.700020 17 S 2.954077 2.784982 3.039322 3.384887 3.427206 18 O 3.295512 3.370495 3.231547 2.915421 2.727042 19 O 3.239591 3.293585 4.034647 4.578914 4.416095 6 7 8 9 10 6 C 0.000000 7 H 2.184889 0.000000 8 H 3.442953 2.491160 0.000000 9 H 2.131471 4.306891 5.010283 0.000000 10 H 1.088507 2.461890 4.307040 2.495015 0.000000 11 C 3.676142 5.303147 4.659616 2.639917 4.573333 12 C 4.226087 4.576646 2.642256 4.661032 5.312435 13 H 4.886075 4.769932 2.445111 5.615793 5.944908 14 H 4.925734 5.563073 3.722373 4.926473 6.008808 15 H 4.602679 6.001609 4.928219 3.719817 5.561481 16 H 4.041382 5.932169 5.613300 2.437541 4.760755 17 S 3.275645 3.495085 3.233665 4.148382 3.931102 18 O 2.965430 4.017688 4.136307 3.139419 3.535880 19 O 3.858096 3.330144 3.430003 5.171777 4.283579 11 12 13 14 15 11 C 0.000000 12 C 2.945225 0.000000 13 H 4.024487 1.079526 0.000000 14 H 2.703230 1.080178 1.799847 0.000000 15 H 1.080157 2.704516 3.726536 2.086759 0.000000 16 H 1.080572 4.025638 5.104948 3.727170 1.801540 17 S 4.342584 3.774359 4.134418 4.452768 4.834106 18 O 3.661268 4.127401 4.785176 4.583828 4.325804 19 O 5.661575 4.745994 4.859235 5.564964 6.166656 16 17 18 19 16 H 0.000000 17 S 4.983696 0.000000 18 O 4.044467 1.414103 0.000000 19 O 6.311990 1.413672 2.605421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222515 0.8389887 0.8052532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7012925779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 0.000042 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857224679629E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396608 -0.000157163 0.000427514 2 6 -0.000793880 -0.000183613 0.000950513 3 6 -0.000604711 -0.000150945 0.000701978 4 6 -0.000799374 -0.000162182 0.000805007 5 6 -0.001366434 -0.000266570 0.001500812 6 6 -0.000736780 -0.000162381 0.000730020 7 1 -0.000012913 -0.000013266 0.000004188 8 1 -0.000082537 -0.000018386 0.000097054 9 1 -0.000171802 -0.000004614 0.000217401 10 1 -0.000062124 -0.000012912 0.000060696 11 6 -0.000073219 0.000056327 -0.000050537 12 6 0.000003650 -0.000130367 0.000010835 13 1 0.000017642 -0.000011906 -0.000020707 14 1 0.000030630 -0.000007382 -0.000027695 15 1 0.000061523 -0.000000613 -0.000061127 16 1 -0.000011785 0.000009675 -0.000009689 17 16 0.002528510 0.000002987 -0.002535388 18 8 0.002017030 0.000520788 -0.002862911 19 8 0.000453182 0.000692520 0.000062034 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862911 RMS 0.000790358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005671218 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.45747 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503825 -0.365739 1.792826 2 6 0 -0.033207 0.809605 1.403290 3 6 0 -1.183731 0.882371 0.484335 4 6 0 -1.712852 -0.407447 -0.035823 5 6 0 -1.014498 -1.639217 0.378560 6 6 0 0.007268 -1.626186 1.257834 7 1 0 1.332679 -0.412668 2.500719 8 1 0 0.339837 1.759004 1.790777 9 1 0 -1.368576 -2.569412 -0.068616 10 1 0 0.506502 -2.539460 1.576638 11 6 0 -2.784840 -0.480771 -0.841871 12 6 0 -1.713799 2.073210 0.158686 13 1 0 -1.343001 3.013592 0.537589 14 1 0 -2.559937 2.190798 -0.502380 15 1 0 -3.346225 0.379937 -1.174702 16 1 0 -3.171967 -1.412315 -1.229140 17 16 0 1.484815 0.360202 -0.915247 18 8 0 0.826927 -0.751346 -1.489152 19 8 0 2.761420 0.571352 -0.347022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349658 0.000000 3 C 2.473414 1.474272 0.000000 4 C 2.873910 2.524573 1.488007 0.000000 5 C 2.434584 2.830147 2.529473 1.475354 0.000000 6 C 1.456541 2.440466 2.882644 2.473396 1.348072 7 H 1.091015 2.136341 3.474947 3.963501 3.393703 8 H 2.131063 1.091177 2.190100 3.499073 3.921286 9 H 3.439044 3.920137 3.500675 2.189451 1.091147 10 H 2.184446 3.396700 3.969753 3.474340 2.135244 11 C 4.215469 3.778531 2.486066 1.343222 2.442449 12 C 3.679232 2.443384 1.343547 2.488272 3.784109 13 H 4.050465 2.706022 2.137828 3.488424 4.667102 14 H 4.603313 3.453061 2.139984 2.772383 4.222967 15 H 4.917839 4.219803 2.771502 2.141244 3.453485 16 H 4.872273 4.660303 3.486353 2.136066 2.700159 17 S 2.970352 2.807484 3.058207 3.404078 3.452271 18 O 3.320312 3.397443 3.256751 2.946338 2.769027 19 O 3.248664 3.306099 4.043773 4.590643 4.435159 6 7 8 9 10 6 C 0.000000 7 H 2.184972 0.000000 8 H 3.442985 2.491167 0.000000 9 H 2.131218 4.306949 5.011108 0.000000 10 H 1.088549 2.461654 4.307020 2.494729 0.000000 11 C 3.676493 5.303915 4.659510 2.639346 4.573873 12 C 4.225604 4.576652 2.641944 4.660986 5.311972 13 H 4.885645 4.769948 2.444671 5.615877 5.944466 14 H 4.925268 5.563192 3.722057 4.926164 6.008386 15 H 4.603007 6.002424 4.927773 3.719299 5.562036 16 H 4.042069 5.933210 5.613371 2.436783 4.761720 17 S 3.294110 3.505609 3.254257 4.176274 3.946470 18 O 2.997186 4.036033 4.158973 3.184889 3.563579 19 O 3.871703 3.334550 3.441622 5.196034 4.296774 11 12 13 14 15 11 C 0.000000 12 C 2.944667 0.000000 13 H 4.023976 1.079526 0.000000 14 H 2.702428 1.080178 1.799850 0.000000 15 H 1.080161 2.703685 3.725720 2.085541 0.000000 16 H 1.080564 4.025072 5.104420 3.726282 1.801526 17 S 4.352306 3.784026 4.140984 4.458874 4.838042 18 O 3.679272 4.141108 4.794896 4.593558 4.335190 19 O 5.666818 4.747515 4.857298 5.564493 6.166443 16 17 18 19 16 H 0.000000 17 S 4.992591 0.000000 18 O 4.061482 1.413409 0.000000 19 O 6.318080 1.413218 2.606963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4151277 0.8327096 0.8012569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2298986133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000306 -0.000096 0.000292 Rot= 1.000000 0.000069 0.000038 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) = -0.899496032150E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.79D-08 Max=5.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407826 -0.000155917 0.000425939 2 6 -0.000683068 -0.000164947 0.000801950 3 6 -0.000538259 -0.000134209 0.000614198 4 6 -0.000717627 -0.000141994 0.000713028 5 6 -0.001226215 -0.000228994 0.001328195 6 6 -0.000730776 -0.000155438 0.000724172 7 1 -0.000017590 -0.000013315 0.000009645 8 1 -0.000066381 -0.000015638 0.000078084 9 1 -0.000150815 -0.000002510 0.000189276 10 1 -0.000065340 -0.000013016 0.000064479 11 6 -0.000100323 0.000035065 0.000000103 12 6 -0.000034852 -0.000117226 0.000059464 13 1 0.000012552 -0.000011190 -0.000013335 14 1 0.000020551 -0.000006465 -0.000017153 15 1 0.000050486 -0.000002909 -0.000048554 16 1 -0.000014312 0.000006874 -0.000002925 17 16 0.002347868 0.000033393 -0.002361905 18 8 0.001910783 0.000471874 -0.002626188 19 8 0.000411144 0.000616564 0.000061526 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626188 RMS 0.000727538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005446296 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.76067 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499537 -0.367145 1.797287 2 6 0 -0.039871 0.807884 1.411073 3 6 0 -1.188907 0.880824 0.490413 4 6 0 -1.719619 -0.408765 -0.028549 5 6 0 -1.026660 -1.641379 0.391740 6 6 0 -0.000292 -1.627831 1.265348 7 1 0 1.330556 -0.414336 2.502545 8 1 0 0.332564 1.757172 1.799317 9 1 0 -1.387290 -2.572586 -0.048007 10 1 0 0.498245 -2.541272 1.584891 11 6 0 -2.786267 -0.480595 -0.841833 12 6 0 -1.714429 2.072237 0.159486 13 1 0 -1.341714 3.012677 0.536361 14 1 0 -2.558400 2.190322 -0.504255 15 1 0 -3.342178 0.381175 -1.181054 16 1 0 -3.173982 -1.411819 -1.229264 17 16 0 1.493663 0.360431 -0.924238 18 8 0 0.841415 -0.747981 -1.509006 19 8 0 2.764747 0.575992 -0.346421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349376 0.000000 3 C 2.473093 1.474184 0.000000 4 C 2.874033 2.524737 1.487957 0.000000 5 C 2.434854 2.830491 2.529341 1.475185 0.000000 6 C 1.456749 2.440391 2.882131 2.473131 1.347889 7 H 1.090966 2.136166 3.474739 3.963589 3.393759 8 H 2.130870 1.091141 2.189998 3.499119 3.921595 9 H 3.439360 3.920717 3.500756 2.189279 1.091136 10 H 2.184477 3.396561 3.969270 3.474147 2.135124 11 C 4.215962 3.778684 2.485940 1.343253 2.442404 12 C 3.678944 2.443195 1.343559 2.488123 3.783901 13 H 4.050104 2.705740 2.137817 3.488295 4.666949 14 H 4.603120 3.452912 2.140014 2.772202 4.222672 15 H 4.918259 4.219767 2.771286 2.141254 3.453408 16 H 4.872997 4.660591 3.486262 2.136119 2.700249 17 S 2.987366 2.829420 3.077049 3.423317 3.477221 18 O 3.345667 3.424068 3.282208 2.977535 2.810818 19 O 3.258246 3.317898 4.052727 4.602209 4.453805 6 7 8 9 10 6 C 0.000000 7 H 2.185036 0.000000 8 H 3.442987 2.491177 0.000000 9 H 2.131015 4.306976 5.011717 0.000000 10 H 1.088587 2.461440 4.306976 2.494510 0.000000 11 C 3.676686 5.304478 4.659440 2.638887 4.574210 12 C 4.225127 4.576561 2.641684 4.660949 5.311513 13 H 4.885197 4.769835 2.444292 5.615935 5.944007 14 H 4.924805 5.563189 3.721793 4.925946 6.007960 15 H 4.603171 6.003014 4.927445 3.718882 5.562373 16 H 4.042531 5.933990 5.613437 2.436189 4.762393 17 S 3.313514 3.517060 3.273651 4.203600 3.963138 18 O 3.029793 4.055011 4.180875 3.229679 3.592472 19 O 3.885882 3.339800 3.451796 5.219388 4.310955 11 12 13 14 15 11 C 0.000000 12 C 2.944219 0.000000 13 H 4.023568 1.079527 0.000000 14 H 2.701791 1.080177 1.799854 0.000000 15 H 1.080164 2.703017 3.725073 2.084557 0.000000 16 H 1.080558 4.024620 5.103999 3.725587 1.801511 17 S 4.362558 3.794284 4.148147 4.465882 4.842699 18 O 3.698202 4.155699 4.805427 4.604551 4.345687 19 O 5.672351 4.749496 4.855900 5.564788 6.166774 16 17 18 19 16 H 0.000000 17 S 5.002082 0.000000 18 O 4.079505 1.412783 0.000000 19 O 6.324501 1.412797 2.608393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081403 0.8264197 0.7971109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7584060472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 0.000033 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938164834099E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.59D-08 Max=5.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412780 -0.000152841 0.000422143 2 6 -0.000587603 -0.000147843 0.000675740 3 6 -0.000478385 -0.000119742 0.000536793 4 6 -0.000642246 -0.000124135 0.000630137 5 6 -0.001098292 -0.000196377 0.001171621 6 6 -0.000715914 -0.000147805 0.000710934 7 1 -0.000021225 -0.000013246 0.000014292 8 1 -0.000052843 -0.000013337 0.000062052 9 1 -0.000132244 -0.000001214 0.000163859 10 1 -0.000067056 -0.000012699 0.000066627 11 6 -0.000123950 0.000019531 0.000041151 12 6 -0.000068831 -0.000104859 0.000098702 13 1 0.000007809 -0.000010342 -0.000007056 14 1 0.000011903 -0.000005649 -0.000008486 15 1 0.000040528 -0.000004306 -0.000037763 16 1 -0.000016557 0.000004805 0.000002563 17 16 0.002183346 0.000057534 -0.002204891 18 8 0.001802847 0.000425008 -0.002398913 19 8 0.000371493 0.000547518 0.000060496 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398913 RMS 0.000669854 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005204208 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.06386 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494815 -0.368636 1.802095 2 6 0 -0.046131 0.806180 1.418253 3 6 0 -1.193946 0.879343 0.496218 4 6 0 -1.726257 -0.410016 -0.021542 5 6 0 -1.038525 -1.643417 0.404448 6 6 0 -0.008369 -1.629529 1.273340 7 1 0 1.327715 -0.416105 2.505036 8 1 0 0.326243 1.755381 1.806674 9 1 0 -1.405159 -2.575461 -0.028475 10 1 0 0.489058 -2.543199 1.594070 11 6 0 -2.788027 -0.480536 -0.841340 12 6 0 -1.715459 2.071263 0.160766 13 1 0 -1.340923 3.011717 0.535800 14 1 0 -2.557649 2.189828 -0.505144 15 1 0 -3.338794 0.382176 -1.186513 16 1 0 -3.176433 -1.411492 -1.228708 17 16 0 1.502653 0.360777 -0.933421 18 8 0 0.856303 -0.744714 -1.528799 19 8 0 2.768068 0.580504 -0.345766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349129 0.000000 3 C 2.472789 1.474104 0.000000 4 C 2.874113 2.524870 1.487910 0.000000 5 C 2.435080 2.830754 2.529208 1.475033 0.000000 6 C 1.456923 2.440308 2.881658 2.472867 1.347734 7 H 1.090918 2.136008 3.474524 3.963632 3.393796 8 H 2.130701 1.091108 2.189912 3.499154 3.921818 9 H 3.439617 3.921157 3.500798 2.189133 1.091123 10 H 2.184498 3.396421 3.968826 3.473946 2.135022 11 C 4.216316 3.778808 2.485845 1.343278 2.442342 12 C 3.678638 2.443024 1.343568 2.487990 3.783710 13 H 4.049720 2.705477 2.137800 3.488176 4.666794 14 H 4.602893 3.452776 2.140042 2.772052 4.222424 15 H 4.918542 4.219741 2.771124 2.141261 3.453320 16 H 4.873538 4.660822 3.486194 2.136168 2.700303 17 S 3.005134 2.850876 3.095873 3.442602 3.502038 18 O 3.371493 3.450330 3.307835 3.008897 2.852277 19 O 3.268311 3.329026 4.061502 4.613590 4.472001 6 7 8 9 10 6 C 0.000000 7 H 2.185084 0.000000 8 H 3.442968 2.491186 0.000000 9 H 2.130853 4.306982 5.012157 0.000000 10 H 1.088621 2.461246 4.306913 2.494345 0.000000 11 C 3.676758 5.304876 4.659397 2.638519 4.574395 12 C 4.224670 4.576408 2.641466 4.660916 5.311075 13 H 4.884755 4.769642 2.443961 5.615968 5.943557 14 H 4.924360 5.563104 3.721569 4.925792 6.007551 15 H 4.603212 6.003423 4.927206 3.718549 5.562546 16 H 4.042822 5.934559 5.613498 2.435733 4.762842 17 S 3.333812 3.529467 3.291958 4.230342 3.981039 18 O 3.063093 4.074559 4.202002 3.273655 3.622393 19 O 3.900558 3.345881 3.460614 5.241814 4.326011 11 12 13 14 15 11 C 0.000000 12 C 2.943857 0.000000 13 H 4.023239 1.079529 0.000000 14 H 2.701286 1.080175 1.799858 0.000000 15 H 1.080167 2.702479 3.724559 2.083761 0.000000 16 H 1.080551 4.024259 5.103661 3.725042 1.801495 17 S 4.373354 3.805162 4.155962 4.473802 4.848105 18 O 3.718001 4.171129 4.816757 4.616760 4.357279 19 O 5.678168 4.751942 4.855077 5.565842 6.167654 16 17 18 19 16 H 0.000000 17 S 5.012183 0.000000 18 O 4.098488 1.412216 0.000000 19 O 6.331250 1.412407 2.609715 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012998 0.8201307 0.7928155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2875217907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 0.000028 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973551992263E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412127 -0.000147862 0.000415578 2 6 -0.000506802 -0.000132543 0.000570644 3 6 -0.000425453 -0.000107042 0.000469661 4 6 -0.000573745 -0.000108364 0.000556245 5 6 -0.000982006 -0.000168189 0.001030825 6 6 -0.000693252 -0.000139370 0.000690240 7 1 -0.000023906 -0.000013025 0.000018063 8 1 -0.000041829 -0.000011541 0.000048863 9 1 -0.000115860 -0.000000491 0.000141164 10 1 -0.000067393 -0.000012008 0.000067177 11 6 -0.000143216 0.000008679 0.000073074 12 6 -0.000097334 -0.000093356 0.000129147 13 1 0.000003584 -0.000009421 -0.000001847 14 1 0.000004771 -0.000004923 -0.000001552 15 1 0.000031744 -0.000005012 -0.000028672 16 1 -0.000018344 0.000003338 0.000006807 17 16 0.002033687 0.000076432 -0.002062626 18 8 0.001693460 0.000379671 -0.002181498 19 8 0.000334021 0.000485025 0.000058707 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181498 RMS 0.000616839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004971804 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.36706 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489686 -0.370202 1.807242 2 6 0 -0.052037 0.804497 1.424902 3 6 0 -1.198860 0.877926 0.501770 4 6 0 -1.732762 -0.411200 -0.014802 5 6 0 -1.050080 -1.645336 0.416669 6 6 0 -0.016895 -1.631266 1.281748 7 1 0 1.324194 -0.417967 2.508179 8 1 0 0.320767 1.753636 1.812973 9 1 0 -1.422189 -2.578060 -0.010038 10 1 0 0.479060 -2.545217 1.604061 11 6 0 -2.790115 -0.480567 -0.840422 12 6 0 -1.716887 2.070293 0.162503 13 1 0 -1.340645 3.010725 0.535885 14 1 0 -2.557651 2.189320 -0.505119 15 1 0 -3.336072 0.382982 -1.191105 16 1 0 -3.179312 -1.411292 -1.227531 17 16 0 1.511797 0.361235 -0.942820 18 8 0 0.871531 -0.741573 -1.548437 19 8 0 2.771374 0.584880 -0.345059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348913 0.000000 3 C 2.472502 1.474031 0.000000 4 C 2.874161 2.524976 1.487866 0.000000 5 C 2.435270 2.830955 2.529077 1.474895 0.000000 6 C 1.457069 2.440220 2.881224 2.472611 1.347602 7 H 1.090870 2.135865 3.474308 3.963642 3.393822 8 H 2.130553 1.091076 2.189837 3.499180 3.921977 9 H 3.439827 3.921487 3.500809 2.189009 1.091108 10 H 2.184510 3.396284 3.968422 3.473745 2.134937 11 C 4.216562 3.778909 2.485774 1.343299 2.442270 12 C 3.678335 2.442871 1.343575 2.487870 3.783534 13 H 4.049337 2.705237 2.137779 3.488064 4.666642 14 H 4.602655 3.452654 2.140068 2.771923 4.222209 15 H 4.918719 4.219722 2.771006 2.141265 3.453226 16 H 4.873937 4.661006 3.486143 2.136212 2.700333 17 S 3.023665 2.871962 3.114718 3.461941 3.526720 18 O 3.397691 3.476213 3.333563 3.040316 2.893271 19 O 3.278824 3.339557 4.070105 4.624770 4.489723 6 7 8 9 10 6 C 0.000000 7 H 2.185120 0.000000 8 H 3.442932 2.491192 0.000000 9 H 2.130723 4.306975 5.012470 0.000000 10 H 1.088652 2.461071 4.306836 2.494222 0.000000 11 C 3.676746 5.305146 4.659372 2.638226 4.574471 12 C 4.224242 4.576222 2.641279 4.660880 5.310669 13 H 4.884334 4.769407 2.443669 5.615978 5.943132 14 H 4.923943 5.562969 3.721379 4.925677 6.007170 15 H 4.603166 6.003691 4.927033 3.718285 5.562602 16 H 4.042988 5.934963 5.613554 2.435389 4.763128 17 S 3.354946 3.542844 3.309340 4.256502 4.000076 18 O 3.096902 4.094601 4.222380 3.316701 3.653137 19 O 3.915642 3.352761 3.468223 5.263308 4.341807 11 12 13 14 15 11 C 0.000000 12 C 2.943563 0.000000 13 H 4.022972 1.079530 0.000000 14 H 2.700882 1.080172 1.799861 0.000000 15 H 1.080169 2.702043 3.724146 2.083117 0.000000 16 H 1.080545 4.023968 5.103389 3.724614 1.801477 17 S 4.384696 3.816677 4.164469 4.482621 4.854272 18 O 3.738590 4.187340 4.828858 4.630112 4.369924 19 O 5.684252 4.754846 4.854842 5.567617 6.169073 16 17 18 19 16 H 0.000000 17 S 5.022889 0.000000 18 O 4.118353 1.411701 0.000000 19 O 6.338306 1.412045 2.610939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3946138 0.8138544 0.7883725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8179144934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100594491141E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406634 -0.000141103 0.000406119 2 6 -0.000439683 -0.000119047 0.000484978 3 6 -0.000379495 -0.000095719 0.000412409 4 6 -0.000512340 -0.000094447 0.000491064 5 6 -0.000876692 -0.000143908 0.000905243 6 6 -0.000664101 -0.000130163 0.000662621 7 1 -0.000025745 -0.000012639 0.000020961 8 1 -0.000033173 -0.000010223 0.000038358 9 1 -0.000101444 -0.000000149 0.000121138 10 1 -0.000066508 -0.000011028 0.000066262 11 6 -0.000157644 0.000001548 0.000096650 12 6 -0.000119913 -0.000082759 0.000151584 13 1 -0.000000033 -0.000008478 0.000002378 14 1 -0.000000843 -0.000004281 0.000003790 15 1 0.000024173 -0.000005213 -0.000021150 16 1 -0.000019582 0.000002348 0.000009891 17 16 0.001897577 0.000091055 -0.001933373 18 8 0.001583498 0.000335569 -0.001974923 19 8 0.000298583 0.000428636 0.000056000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974923 RMS 0.000568097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004773517 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.67027 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484182 -0.371828 1.812713 2 6 0 -0.057653 0.802838 1.431108 3 6 0 -1.203670 0.876570 0.507105 4 6 0 -1.739138 -0.412320 -0.008317 5 6 0 -1.061320 -1.647142 0.428398 6 6 0 -0.025795 -1.633028 1.290498 7 1 0 1.320037 -0.419909 2.511948 8 1 0 0.315999 1.751935 1.818380 9 1 0 -1.438396 -2.580407 0.007312 10 1 0 0.468385 -2.547296 1.614724 11 6 0 -2.792516 -0.480661 -0.839116 12 6 0 -1.718699 2.069334 0.164666 13 1 0 -1.340880 3.009714 0.536588 14 1 0 -2.558348 2.188804 -0.504272 15 1 0 -3.333993 0.383634 -1.194876 16 1 0 -3.182592 -1.411184 -1.225809 17 16 0 1.521106 0.361796 -0.952460 18 8 0 0.887037 -0.738588 -1.567831 19 8 0 2.774656 0.589119 -0.344304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348721 0.000000 3 C 2.472237 1.473964 0.000000 4 C 2.874185 2.525063 1.487825 0.000000 5 C 2.435432 2.831108 2.528948 1.474769 0.000000 6 C 1.457193 2.440129 2.880829 2.472366 1.347489 7 H 1.090823 2.135733 3.474097 3.963628 3.393838 8 H 2.130420 1.091046 2.189771 3.499201 3.922089 9 H 3.440000 3.921733 3.500797 2.188902 1.091093 10 H 2.184516 3.396149 3.968053 3.473549 2.134864 11 C 4.216728 3.778989 2.485723 1.343318 2.442194 12 C 3.678045 2.442736 1.343579 2.487759 3.783371 13 H 4.048972 2.705021 2.137755 3.487957 4.666494 14 H 4.602418 3.452546 2.140093 2.771809 4.222020 15 H 4.918818 4.219706 2.770921 2.141267 3.453131 16 H 4.874229 4.661153 3.486108 2.136253 2.700347 17 S 3.042959 2.892818 3.133644 3.481358 3.551271 18 O 3.424162 3.501724 3.359338 3.071699 2.933684 19 O 3.289744 3.349587 4.078554 4.635742 4.506955 6 7 8 9 10 6 C 0.000000 7 H 2.185146 0.000000 8 H 3.442885 2.491192 0.000000 9 H 2.130618 4.306960 5.012689 0.000000 10 H 1.088679 2.460914 4.306749 2.494130 0.000000 11 C 3.676677 5.305319 4.659360 2.637994 4.574471 12 C 4.223850 4.576022 2.641119 4.660838 5.310299 13 H 4.883941 4.769155 2.443408 5.615967 5.942742 14 H 4.923559 5.562809 3.721215 4.925584 6.006822 15 H 4.603062 6.003850 4.926905 3.718074 5.562578 16 H 4.043066 5.935244 5.613604 2.435136 4.763299 17 S 3.376845 3.557192 3.326007 4.282099 4.020133 18 O 3.131027 4.115051 4.242077 3.358722 3.684475 19 O 3.931035 3.360391 3.474815 5.283875 4.358185 11 12 13 14 15 11 C 0.000000 12 C 2.943320 0.000000 13 H 4.022751 1.079532 0.000000 14 H 2.700555 1.080168 1.799865 0.000000 15 H 1.080170 2.701687 3.723810 2.082594 0.000000 16 H 1.080539 4.023731 5.103165 3.724274 1.801458 17 S 4.396580 3.828837 4.173691 4.492303 4.861196 18 O 3.759876 4.204264 4.841690 4.644509 4.383557 19 O 5.690577 4.758185 4.855191 5.570055 6.171003 16 17 18 19 16 H 0.000000 17 S 5.034179 0.000000 18 O 4.138992 1.411230 0.000000 19 O 6.345634 1.411707 2.612074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880859 0.8076015 0.7837854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3501566994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 0.000020 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103560221988E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000397178 -0.000132833 0.000394043 2 6 -0.000385058 -0.000107197 0.000416762 3 6 -0.000340230 -0.000085455 0.000364338 4 6 -0.000457904 -0.000082150 0.000434086 5 6 -0.000781689 -0.000123020 0.000794045 6 6 -0.000629868 -0.000120342 0.000629081 7 1 -0.000026859 -0.000012098 0.000023040 8 1 -0.000026628 -0.000009293 0.000030307 9 1 -0.000088781 -0.000000042 0.000103644 10 1 -0.000064565 -0.000009865 0.000064077 11 6 -0.000167183 -0.000002712 0.000112892 12 6 -0.000136599 -0.000073079 0.000166987 13 1 -0.000003004 -0.000007556 0.000005696 14 1 -0.000005031 -0.000003708 0.000007719 15 1 0.000017798 -0.000005061 -0.000015036 16 1 -0.000020242 0.000001718 0.000011944 17 16 0.001773712 0.000102172 -0.001815511 18 8 0.001474257 0.000292647 -0.001780424 19 8 0.000265053 0.000377876 0.000052310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815511 RMS 0.000523312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004630300 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.97348 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478334 -0.373499 1.818492 2 6 0 -0.063057 0.801205 1.436975 3 6 0 -1.208406 0.875272 0.512269 4 6 0 -1.745394 -0.413375 -0.002066 5 6 0 -1.072242 -1.648838 0.439641 6 6 0 -0.034989 -1.634796 1.299509 7 1 0 1.315294 -0.421916 2.516308 8 1 0 0.311778 1.750273 1.823089 9 1 0 -1.453808 -2.582521 0.023599 10 1 0 0.457181 -2.549407 1.625901 11 6 0 -2.795208 -0.480795 -0.837466 12 6 0 -1.720872 2.068391 0.167219 13 1 0 -1.341610 3.008694 0.537870 14 1 0 -2.559662 2.188290 -0.502712 15 1 0 -3.332522 0.384169 -1.197883 16 1 0 -3.186230 -1.411134 -1.223627 17 16 0 1.530593 0.362453 -0.962367 18 8 0 0.902765 -0.735791 -1.586903 19 8 0 2.777903 0.593216 -0.343507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348551 0.000000 3 C 2.471991 1.473903 0.000000 4 C 2.874194 2.525134 1.487787 0.000000 5 C 2.435571 2.831226 2.528823 1.474655 0.000000 6 C 1.457297 2.440039 2.880468 2.472136 1.347392 7 H 1.090776 2.135612 3.473892 3.963596 3.393849 8 H 2.130299 1.091016 2.189711 3.499218 3.922168 9 H 3.440144 3.921916 3.500765 2.188807 1.091076 10 H 2.184517 3.396019 3.967718 3.473362 2.134800 11 C 4.216836 3.779054 2.485688 1.343334 2.442117 12 C 3.677776 2.442619 1.343583 2.487654 3.783216 13 H 4.048632 2.704828 2.137730 3.487855 4.666349 14 H 4.602192 3.452452 2.140116 2.771703 4.221847 15 H 4.918862 4.219691 2.770861 2.141268 3.453037 16 H 4.874444 4.661272 3.486083 2.136291 2.700353 17 S 3.063013 2.913600 3.152721 3.500882 3.575705 18 O 3.450813 3.526898 3.385127 3.102968 2.973414 19 O 3.301029 3.359230 4.086877 4.646507 4.523687 6 7 8 9 10 6 C 0.000000 7 H 2.185164 0.000000 8 H 3.442830 2.491185 0.000000 9 H 2.130534 4.306941 5.012840 0.000000 10 H 1.088704 2.460773 4.306655 2.494062 0.000000 11 C 3.676573 5.305421 4.659354 2.637810 4.574425 12 C 4.223491 4.575822 2.640979 4.660787 5.309965 13 H 4.883581 4.768904 2.443175 5.615938 5.942386 14 H 4.923207 5.562638 3.721072 4.925501 6.006505 15 H 4.602924 6.003930 4.926807 3.717908 5.562506 16 H 4.043088 5.935434 5.613647 2.434955 4.763393 17 S 3.399432 3.572502 3.342203 4.307163 4.041074 18 O 3.165275 4.135823 4.261200 3.399642 3.716162 19 O 3.946631 3.368718 3.480616 5.303532 4.374974 11 12 13 14 15 11 C 0.000000 12 C 2.943117 0.000000 13 H 4.022565 1.079533 0.000000 14 H 2.700288 1.080163 1.799868 0.000000 15 H 1.080171 2.701393 3.723533 2.082169 0.000000 16 H 1.080533 4.023534 5.102977 3.723998 1.801438 17 S 4.408993 3.841642 4.183641 4.502793 4.868863 18 O 3.781757 4.221830 4.855208 4.659841 4.398103 19 O 5.697109 4.761927 4.856104 5.573078 6.173407 16 17 18 19 16 H 0.000000 17 S 5.046017 0.000000 18 O 4.160281 1.410798 0.000000 19 O 6.353181 1.411390 2.613127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3817154 0.8013815 0.7790594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8846942502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000419 -0.000106 0.000411 Rot= 1.000000 0.000054 0.000017 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106275909918E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384637 -0.000123467 0.000379879 2 6 -0.000341581 -0.000096715 0.000363827 3 6 -0.000307133 -0.000076038 0.000324571 4 6 -0.000410054 -0.000071241 0.000384657 5 6 -0.000696230 -0.000105037 0.000696122 6 6 -0.000591977 -0.000110112 0.000590963 7 1 -0.000027374 -0.000011426 0.000024398 8 1 -0.000021907 -0.000008624 0.000024434 9 1 -0.000077683 -0.000000072 0.000088486 10 1 -0.000061755 -0.000008629 0.000060878 11 6 -0.000172120 -0.000004811 0.000122939 12 6 -0.000147803 -0.000064273 0.000176395 13 1 -0.000005351 -0.000006676 0.000008231 14 1 -0.000007947 -0.000003194 0.000010414 15 1 0.000012551 -0.000004681 -0.000010152 16 1 -0.000020358 0.000001346 0.000013120 17 16 0.001660885 0.000110320 -0.001707584 18 8 0.001367180 0.000251065 -0.001599209 19 8 0.000233292 0.000332265 0.000047631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707584 RMS 0.000482231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004563836 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.27670 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472174 -0.375198 1.824560 2 6 0 -0.068334 0.799600 1.442618 3 6 0 -1.213101 0.874031 0.517313 4 6 0 -1.751544 -0.414367 0.003975 5 6 0 -1.082849 -1.650427 0.450406 6 6 0 -0.044396 -1.636553 1.308698 7 1 0 1.310015 -0.423971 2.521220 8 1 0 0.307928 1.748645 1.827315 9 1 0 -1.468452 -2.584424 0.038859 10 1 0 0.445596 -2.551521 1.637428 11 6 0 -2.798160 -0.480947 -0.835517 12 6 0 -1.723374 2.067473 0.170124 13 1 0 -1.342809 3.007678 0.539690 14 1 0 -2.561500 2.187788 -0.500555 15 1 0 -3.331617 0.384620 -1.200190 16 1 0 -3.190168 -1.411113 -1.221076 17 16 0 1.540267 0.363197 -0.972568 18 8 0 0.918660 -0.733215 -1.605586 19 8 0 2.781104 0.597170 -0.342677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348399 0.000000 3 C 2.471765 1.473846 0.000000 4 C 2.874193 2.525194 1.487752 0.000000 5 C 2.435693 2.831317 2.528702 1.474551 0.000000 6 C 1.457386 2.439949 2.880138 2.471921 1.347308 7 H 1.090730 2.135499 3.473697 3.963554 3.393857 8 H 2.130186 1.090987 2.189654 3.499231 3.922223 9 H 3.440267 3.922052 3.500720 2.188723 1.091060 10 H 2.184515 3.395892 3.967410 3.473186 2.134745 11 C 4.216903 3.779107 2.485664 1.343348 2.442043 12 C 3.677530 2.442519 1.343585 2.487555 3.783069 13 H 4.048321 2.704658 2.137703 3.487757 4.666208 14 H 4.601981 3.452370 2.140137 2.771604 4.221686 15 H 4.918868 4.219676 2.770821 2.141268 3.452948 16 H 4.874604 4.661369 3.486068 2.136327 2.700355 17 S 3.083825 2.934479 3.172024 3.520548 3.600038 18 O 3.477561 3.551792 3.410916 3.134061 3.012378 19 O 3.312638 3.368612 4.095108 4.657066 4.539912 6 7 8 9 10 6 C 0.000000 7 H 2.185177 0.000000 8 H 3.442770 2.491173 0.000000 9 H 2.130466 4.306919 5.012942 0.000000 10 H 1.088725 2.460646 4.306557 2.494010 0.000000 11 C 3.676452 5.305472 4.659349 2.637665 4.574351 12 C 4.223165 4.575630 2.640856 4.660726 5.309662 13 H 4.883250 4.768664 2.442965 5.615891 5.942063 14 H 4.922884 5.562466 3.720946 4.925417 6.006217 15 H 4.602769 6.003954 4.926727 3.717776 5.562405 16 H 4.043075 5.935560 5.613683 2.434831 4.763439 17 S 3.422621 3.588761 3.358195 4.331726 4.062754 18 O 3.199461 4.156840 4.279887 3.439401 3.747955 19 O 3.962323 3.377681 3.485880 5.322296 4.392000 11 12 13 14 15 11 C 0.000000 12 C 2.942945 0.000000 13 H 4.022405 1.079534 0.000000 14 H 2.700065 1.080158 1.799871 0.000000 15 H 1.080171 2.701148 3.723301 2.081822 0.000000 16 H 1.080525 4.023367 5.102817 3.723770 1.801417 17 S 4.421913 3.855082 4.194322 4.514025 4.877246 18 O 3.804129 4.239970 4.869367 4.675988 4.413475 19 O 5.703807 4.766033 4.857549 5.576594 6.176234 16 17 18 19 16 H 0.000000 17 S 5.058355 0.000000 18 O 4.182088 1.410399 0.000000 19 O 6.360886 1.411092 2.614108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754976 0.7952017 0.7742012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4218485648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 0.000014 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108763233162E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369915 -0.000113425 0.000364355 2 6 -0.000307766 -0.000087297 0.000323881 3 6 -0.000279516 -0.000067326 0.000292100 4 6 -0.000368202 -0.000061499 0.000342020 5 6 -0.000619532 -0.000089511 0.000610166 6 6 -0.000551787 -0.000099734 0.000549778 7 1 -0.000027420 -0.000010652 0.000025176 8 1 -0.000018708 -0.000008083 0.000020445 9 1 -0.000067927 -0.000000164 0.000075425 10 1 -0.000058271 -0.000007418 0.000056942 11 6 -0.000172991 -0.000005334 0.000127977 12 6 -0.000154202 -0.000056255 0.000180885 13 1 -0.000007128 -0.000005852 0.000010100 14 1 -0.000009788 -0.000002729 0.000012069 15 1 0.000008307 -0.000004165 -0.000006300 16 1 -0.000019990 0.000001151 0.000013572 17 16 0.001557951 0.000115841 -0.001608379 18 8 0.001263662 0.000211079 -0.001432274 19 8 0.000203222 0.000291372 0.000042061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608379 RMS 0.000444648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004595680 at pt 95 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.57992 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465727 -0.376906 1.830902 2 6 0 -0.073571 0.798027 1.448155 3 6 0 -1.217793 0.872848 0.522291 4 6 0 -1.757599 -0.415293 0.009834 5 6 0 -1.093137 -1.651911 0.460705 6 6 0 -0.053938 -1.638279 1.317982 7 1 0 1.304245 -0.426053 2.526649 8 1 0 0.304266 1.747047 1.831283 9 1 0 -1.482352 -2.586131 0.053129 10 1 0 0.433782 -2.553607 1.649142 11 6 0 -2.801338 -0.481098 -0.833314 12 6 0 -1.726172 2.066587 0.173344 13 1 0 -1.344446 3.006677 0.542007 14 1 0 -2.563763 2.187310 -0.497921 15 1 0 -3.331232 0.385016 -1.201862 16 1 0 -3.194340 -1.411095 -1.218248 17 16 0 1.550139 0.364017 -0.983087 18 8 0 0.934673 -0.730894 -1.623831 19 8 0 2.784246 0.600978 -0.341823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348261 0.000000 3 C 2.471556 1.473792 0.000000 4 C 2.874185 2.525245 1.487720 0.000000 5 C 2.435803 2.831390 2.528585 1.474456 0.000000 6 C 1.457464 2.439860 2.879834 2.471722 1.347236 7 H 1.090685 2.135393 3.473510 3.963504 3.393862 8 H 2.130081 1.090957 2.189600 3.499240 3.922262 9 H 3.440373 3.922154 3.500664 2.188647 1.091043 10 H 2.184510 3.395771 3.967126 3.473021 2.134695 11 C 4.216944 3.779150 2.485650 1.343361 2.441974 12 C 3.677306 2.442432 1.343587 2.487459 3.782927 13 H 4.048038 2.704507 2.137675 3.487661 4.666070 14 H 4.601785 3.452299 2.140158 2.771507 4.221530 15 H 4.918850 4.219659 2.770796 2.141267 3.452864 16 H 4.874726 4.661450 3.486060 2.136359 2.700357 17 S 3.105391 2.955628 3.191633 3.540388 3.624281 18 O 3.504340 3.576486 3.436705 3.164932 3.050504 19 O 3.324533 3.377864 4.103282 4.667422 4.555618 6 7 8 9 10 6 C 0.000000 7 H 2.185184 0.000000 8 H 3.442705 2.491156 0.000000 9 H 2.130409 4.306898 5.013010 0.000000 10 H 1.088744 2.460531 4.306458 2.493970 0.000000 11 C 3.676323 5.305488 4.659344 2.637550 4.574263 12 C 4.222866 4.575449 2.640748 4.660653 5.309386 13 H 4.882946 4.768438 2.442775 5.615828 5.941768 14 H 4.922586 5.562299 3.720835 4.925327 6.005951 15 H 4.602608 6.003939 4.926657 3.717671 5.562290 16 H 4.043043 5.935641 5.613710 2.434751 4.763458 17 S 3.446327 3.605956 3.374262 4.355815 4.085023 18 O 3.233414 4.178037 4.298304 3.477946 3.779620 19 O 3.978004 3.387230 3.490868 5.340179 4.409085 11 12 13 14 15 11 C 0.000000 12 C 2.942795 0.000000 13 H 4.022265 1.079535 0.000000 14 H 2.699876 1.080152 1.799874 0.000000 15 H 1.080171 2.700943 3.723104 2.081539 0.000000 16 H 1.080517 4.023222 5.102677 3.723575 1.801394 17 S 4.435314 3.869146 4.205733 4.525922 4.886317 18 O 3.826891 4.258619 4.884125 4.692829 4.429590 19 O 5.710622 4.770459 4.859490 5.580503 6.179432 16 17 18 19 16 H 0.000000 17 S 5.071135 0.000000 18 O 4.204274 1.410030 0.000000 19 O 6.368677 1.410811 2.615023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3694241 0.7890678 0.7692196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9618351974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 0.000012 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111042445162E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353880 -0.000103116 0.000348288 2 6 -0.000282113 -0.000078650 0.000294683 3 6 -0.000256605 -0.000059215 0.000265870 4 6 -0.000331622 -0.000052733 0.000305330 5 6 -0.000550699 -0.000076031 0.000534776 6 6 -0.000510544 -0.000089440 0.000507037 7 1 -0.000027122 -0.000009814 0.000025519 8 1 -0.000016727 -0.000007560 0.000018018 9 1 -0.000059340 -0.000000288 0.000064185 10 1 -0.000054303 -0.000006308 0.000052533 11 6 -0.000170509 -0.000004752 0.000129174 12 6 -0.000156626 -0.000048933 0.000181513 13 1 -0.000008420 -0.000005087 0.000011428 14 1 -0.000010758 -0.000002301 0.000012875 15 1 0.000004926 -0.000003569 -0.000003296 16 1 -0.000019227 0.000001067 0.000013462 17 16 0.001463907 0.000118900 -0.001516891 18 8 0.001164951 0.000173038 -0.001280228 19 8 0.000174710 0.000254792 0.000035725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516891 RMS 0.000410386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004745510 at pt 95 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.88314 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459015 -0.378606 1.837509 2 6 0 -0.078857 0.796492 1.453705 3 6 0 -1.222516 0.871726 0.527259 4 6 0 -1.763572 -0.416150 0.015537 5 6 0 -1.103101 -1.653288 0.470544 6 6 0 -0.063536 -1.639956 1.327282 7 1 0 1.298020 -0.428143 2.532571 8 1 0 0.300612 1.745477 1.835217 9 1 0 -1.495519 -2.587655 0.066435 10 1 0 0.421883 -2.555641 1.660885 11 6 0 -2.804706 -0.481232 -0.830900 12 6 0 -1.729231 2.065743 0.176840 13 1 0 -1.346488 3.005702 0.544783 14 1 0 -2.566350 2.186868 -0.494930 15 1 0 -3.331321 0.385380 -1.202956 16 1 0 -3.198676 -1.411059 -1.215231 17 16 0 1.560215 0.364900 -0.993942 18 8 0 0.950761 -0.728862 -1.641602 19 8 0 2.787313 0.604638 -0.340957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.471362 1.473742 0.000000 4 C 2.874175 2.525290 1.487692 0.000000 5 C 2.435902 2.831449 2.528473 1.474369 0.000000 6 C 1.457531 2.439774 2.879552 2.471538 1.347172 7 H 1.090639 2.135292 3.473332 3.963451 3.393865 8 H 2.129982 1.090927 2.189546 3.499246 3.922289 9 H 3.440466 3.922231 3.500601 2.188578 1.091026 10 H 2.184504 3.395653 3.966863 3.472866 2.134649 11 C 4.216968 3.779187 2.485643 1.343374 2.441912 12 C 3.677103 2.442359 1.343588 2.487366 3.782789 13 H 4.047780 2.704373 2.137646 3.487568 4.665934 14 H 4.601604 3.452238 2.140177 2.771414 4.221379 15 H 4.918816 4.219642 2.770783 2.141265 3.452787 16 H 4.874822 4.661520 3.486056 2.136389 2.700361 17 S 3.127708 2.977214 3.211622 3.560427 3.648431 18 O 3.531106 3.601076 3.462510 3.195544 3.087729 19 O 3.336683 3.387116 4.111431 4.677569 4.570786 6 7 8 9 10 6 C 0.000000 7 H 2.185188 0.000000 8 H 3.442639 2.491134 0.000000 9 H 2.130363 4.306876 5.013054 0.000000 10 H 1.088761 2.460428 4.306358 2.493938 0.000000 11 C 3.676195 5.305480 4.659336 2.637460 4.574171 12 C 4.222590 4.575279 2.640653 4.660571 5.309131 13 H 4.882665 4.768230 2.442606 5.615752 5.941494 14 H 4.922309 5.562140 3.720737 4.925229 6.005703 15 H 4.602447 6.003897 4.926591 3.717588 5.562170 16 H 4.043003 5.935691 5.613730 2.434705 4.763461 17 S 3.470461 3.624081 3.390684 4.379440 4.107733 18 O 3.266981 4.199374 4.316633 3.515223 3.810938 19 O 3.993566 3.397321 3.495845 5.357178 4.426059 11 12 13 14 15 11 C 0.000000 12 C 2.942664 0.000000 13 H 4.022141 1.079536 0.000000 14 H 2.699713 1.080146 1.799877 0.000000 15 H 1.080170 2.700768 3.722935 2.081307 0.000000 16 H 1.080509 4.023093 5.102551 3.723405 1.801371 17 S 4.449163 3.883819 4.217870 4.538405 4.896042 18 O 3.849947 4.277723 4.899450 4.710246 4.446367 19 O 5.717503 4.775156 4.861888 5.584700 6.182945 16 17 18 19 16 H 0.000000 17 S 5.084294 0.000000 18 O 4.226703 1.409685 0.000000 19 O 6.376477 1.410545 2.615879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634835 0.7829844 0.7641258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5048055837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 0.000011 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113132665979E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.69D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337313 -0.000092862 0.000332441 2 6 -0.000263158 -0.000070549 0.000274127 3 6 -0.000237592 -0.000051633 0.000244817 4 6 -0.000299567 -0.000044775 0.000273756 5 6 -0.000488830 -0.000064265 0.000468559 6 6 -0.000469332 -0.000079434 0.000464113 7 1 -0.000026600 -0.000008940 0.000025575 8 1 -0.000015683 -0.000006977 0.000016840 9 1 -0.000051745 -0.000000429 0.000054492 10 1 -0.000050035 -0.000005349 0.000047891 11 6 -0.000165440 -0.000003425 0.000127587 12 6 -0.000155948 -0.000042207 0.000179267 13 1 -0.000009320 -0.000004380 0.000012333 14 1 -0.000011055 -0.000001904 0.000013021 15 1 0.000002253 -0.000002934 -0.000000965 16 1 -0.000018170 0.000001046 0.000012945 17 16 0.001377859 0.000119573 -0.001432314 18 8 0.001072054 0.000137291 -0.001143264 19 8 0.000147623 0.000222152 0.000028779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432314 RMS 0.000379279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005033056 at pt 95 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.18636 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452056 -0.380278 1.844378 2 6 0 -0.084276 0.795002 1.459384 3 6 0 -1.227302 0.870669 0.532268 4 6 0 -1.769467 -0.416934 0.021108 5 6 0 -1.112725 -1.654556 0.479924 6 6 0 -0.073115 -1.641567 1.336525 7 1 0 1.291365 -0.430219 2.538974 8 1 0 0.296790 1.743938 1.839336 9 1 0 -1.507949 -2.589003 0.078792 10 1 0 0.410036 -2.557598 1.672509 11 6 0 -2.808227 -0.481334 -0.828311 12 6 0 -1.732517 2.064950 0.180580 13 1 0 -1.348904 3.004766 0.547985 14 1 0 -2.569165 2.186475 -0.491693 15 1 0 -3.331843 0.385735 -1.203519 16 1 0 -3.203106 -1.410986 -1.212106 17 16 0 1.570494 0.365828 -1.005151 18 8 0 0.966886 -0.727152 -1.658878 19 8 0 2.790287 0.608149 -0.340089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348019 0.000000 3 C 2.471183 1.473695 0.000000 4 C 2.874165 2.525331 1.487666 0.000000 5 C 2.435993 2.831499 2.528365 1.474290 0.000000 6 C 1.457591 2.439691 2.879290 2.471368 1.347117 7 H 1.090594 2.135197 3.473163 3.963397 3.393867 8 H 2.129889 1.090896 2.189493 3.499248 3.922307 9 H 3.440550 3.922292 3.500533 2.188516 1.091009 10 H 2.184497 3.395540 3.966616 3.472722 2.134607 11 C 4.216981 3.779219 2.485641 1.343385 2.441855 12 C 3.676917 2.442295 1.343590 2.487277 3.782654 13 H 4.047544 2.704253 2.137616 3.487478 4.665800 14 H 4.601437 3.452184 2.140196 2.771321 4.221229 15 H 4.918774 4.219626 2.770778 2.141263 3.452716 16 H 4.874901 4.661581 3.486056 2.136416 2.700367 17 S 3.150777 2.999397 3.232055 3.580679 3.672473 18 O 3.557833 3.625665 3.488353 3.225866 3.123993 19 O 3.349061 3.396488 4.119581 4.687496 4.585385 6 7 8 9 10 6 C 0.000000 7 H 2.185189 0.000000 8 H 3.442571 2.491110 0.000000 9 H 2.130323 4.306855 5.013080 0.000000 10 H 1.088775 2.460334 4.306259 2.493911 0.000000 11 C 3.676071 5.305457 4.659325 2.637390 4.574078 12 C 4.222333 4.575123 2.640569 4.660479 5.308892 13 H 4.882402 4.768036 2.442454 5.615664 5.941238 14 H 4.922048 5.561988 3.720649 4.925121 6.005467 15 H 4.602291 6.003838 4.926526 3.717522 5.562050 16 H 4.042961 5.935719 5.613743 2.434686 4.763456 17 S 3.494930 3.643133 3.407728 4.402587 4.130732 18 O 3.300030 4.220831 4.335067 3.551168 3.841712 19 O 4.008906 3.407929 3.501062 5.373274 4.442758 11 12 13 14 15 11 C 0.000000 12 C 2.942546 0.000000 13 H 4.022027 1.079536 0.000000 14 H 2.699568 1.080139 1.799880 0.000000 15 H 1.080168 2.700618 3.722786 2.081115 0.000000 16 H 1.080500 4.022976 5.102435 3.723251 1.801347 17 S 4.463424 3.899084 4.230733 4.551392 4.906389 18 O 3.873208 4.297233 4.915316 4.728128 4.463735 19 O 5.724394 4.780076 4.864705 5.589081 6.186716 16 17 18 19 16 H 0.000000 17 S 5.097759 0.000000 18 O 4.249243 1.409364 0.000000 19 O 6.384205 1.410291 2.616682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576621 0.7769547 0.7589337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0508904523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000474 -0.000093 0.000462 Rot= 1.000000 0.000035 0.000011 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115052041369E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320892 -0.000082906 0.000317453 2 6 -0.000249525 -0.000062838 0.000260301 3 6 -0.000221722 -0.000044534 0.000227958 4 6 -0.000271298 -0.000037484 0.000246500 5 6 -0.000433061 -0.000053927 0.000410212 6 6 -0.000429047 -0.000069865 0.000422166 7 1 -0.000025959 -0.000008060 0.000025468 8 1 -0.000015335 -0.000006301 0.000016617 9 1 -0.000044986 -0.000000578 0.000046092 10 1 -0.000045629 -0.000004559 0.000043216 11 6 -0.000158544 -0.000001628 0.000124143 12 6 -0.000152997 -0.000036004 0.000175020 13 1 -0.000009926 -0.000003729 0.000012924 14 1 -0.000010848 -0.000001532 0.000012681 15 1 0.000000140 -0.000002278 0.000000847 16 1 -0.000016914 0.000001057 0.000012153 17 16 0.001299027 0.000117921 -0.001353983 18 8 0.000985694 0.000104142 -0.001021158 19 8 0.000121822 0.000193106 0.000021389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353983 RMS 0.000351158 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005474149 at pt 143 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.48958 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444859 -0.381903 1.851515 2 6 0 -0.089904 0.793569 1.465299 3 6 0 -1.232177 0.869685 0.537363 4 6 0 -1.775285 -0.417639 0.026564 5 6 0 -1.121985 -1.655710 0.488836 6 6 0 -0.082605 -1.643095 1.345646 7 1 0 1.284292 -0.432259 2.545859 8 1 0 0.292641 1.742436 1.843840 9 1 0 -1.519618 -2.590180 0.090195 10 1 0 0.398371 -2.559455 1.683884 11 6 0 -2.811866 -0.481390 -0.825578 12 6 0 -1.735998 2.064219 0.184533 13 1 0 -1.351669 3.003880 0.551585 14 1 0 -2.572115 2.186143 -0.488316 15 1 0 -3.332763 0.386098 -1.203585 16 1 0 -3.207560 -1.410861 -1.208943 17 16 0 1.580973 0.366782 -1.016720 18 8 0 0.983012 -0.725791 -1.675650 19 8 0 2.793144 0.611508 -0.339232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347912 0.000000 3 C 2.471016 1.473651 0.000000 4 C 2.874154 2.525370 1.487644 0.000000 5 C 2.436078 2.831543 2.528263 1.474217 0.000000 6 C 1.457644 2.439610 2.879044 2.471211 1.347068 7 H 1.090549 2.135106 3.473001 3.963342 3.393869 8 H 2.129799 1.090863 2.189440 3.499248 3.922320 9 H 3.440626 3.922340 3.500463 2.188458 1.090991 10 H 2.184490 3.395432 3.966384 3.472588 2.134567 11 C 4.216988 3.779248 2.485644 1.343395 2.441805 12 C 3.676748 2.442241 1.343591 2.487190 3.782523 13 H 4.047327 2.704145 2.137585 3.487390 4.665669 14 H 4.601283 3.452137 2.140213 2.771231 4.221083 15 H 4.918728 4.219610 2.770779 2.141260 3.452652 16 H 4.874969 4.661637 3.486059 2.136441 2.700376 17 S 3.174595 3.022316 3.252983 3.601142 3.696370 18 O 3.584516 3.650364 3.514261 3.255871 3.159234 19 O 3.361648 3.406089 4.127746 4.697180 4.599370 6 7 8 9 10 6 C 0.000000 7 H 2.185188 0.000000 8 H 3.442503 2.491085 0.000000 9 H 2.130290 4.306835 5.013095 0.000000 10 H 1.088788 2.460248 4.306162 2.493887 0.000000 11 C 3.675954 5.305424 4.659309 2.637336 4.573990 12 C 4.222092 4.574977 2.640496 4.660381 5.308667 13 H 4.882154 4.767858 2.442318 5.615567 5.940997 14 H 4.921802 5.561846 3.720572 4.925006 6.005243 15 H 4.602143 6.003769 4.926460 3.717470 5.561935 16 H 4.042919 5.935734 5.613749 2.434686 4.763450 17 S 3.519640 3.663121 3.425642 4.425217 4.153875 18 O 3.332448 4.242413 4.353799 3.585709 3.871769 19 O 4.023926 3.419039 3.506753 5.388426 4.459029 11 12 13 14 15 11 C 0.000000 12 C 2.942438 0.000000 13 H 4.021922 1.079537 0.000000 14 H 2.699437 1.080131 1.799882 0.000000 15 H 1.080165 2.700485 3.722652 2.080952 0.000000 16 H 1.080490 4.022866 5.102326 3.723108 1.801323 17 S 4.478054 3.914920 4.244320 4.564803 4.917326 18 O 3.896595 4.317111 4.931709 4.746372 4.481635 19 O 5.731239 4.785168 4.867902 5.593541 6.190691 16 17 18 19 16 H 0.000000 17 S 5.111459 0.000000 18 O 4.271771 1.409064 0.000000 19 O 6.391778 1.410050 2.617434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519454 0.7709821 0.7536594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6002489102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 0.000011 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116817779846E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305130 -0.000073415 0.000303758 2 6 -0.000239987 -0.000055445 0.000251545 3 6 -0.000208329 -0.000037883 0.000214419 4 6 -0.000246170 -0.000030773 0.000222848 5 6 -0.000382603 -0.000044781 0.000358573 6 6 -0.000390379 -0.000060825 0.000382089 7 1 -0.000025285 -0.000007196 0.000025299 8 1 -0.000015487 -0.000005532 0.000017085 9 1 -0.000038928 -0.000000726 0.000038769 10 1 -0.000041228 -0.000003935 0.000038665 11 6 -0.000150495 0.000000443 0.000119592 12 6 -0.000148488 -0.000030260 0.000169501 13 1 -0.000010310 -0.000003131 0.000013282 14 1 -0.000010289 -0.000001187 0.000012017 15 1 -0.000001548 -0.000001624 0.000002272 16 1 -0.000015541 0.000001088 0.000011200 17 16 0.001226647 0.000114041 -0.001281317 18 8 0.000906297 0.000073792 -0.000913349 19 8 0.000097253 0.000167346 0.000013753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281317 RMS 0.000325835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006069398 at pt 143 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.79280 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437432 -0.383464 1.858929 2 6 0 -0.095808 0.792202 1.471545 3 6 0 -1.237162 0.868780 0.542582 4 6 0 -1.781020 -0.418257 0.031916 5 6 0 -1.130848 -1.656743 0.497266 6 6 0 -0.091942 -1.644523 1.354586 7 1 0 1.276806 -0.434244 2.553243 8 1 0 0.288023 1.740980 1.848911 9 1 0 -1.530486 -2.591188 0.100621 10 1 0 0.387001 -2.561195 1.694896 11 6 0 -2.815591 -0.481388 -0.822726 12 6 0 -1.739644 2.063560 0.188673 13 1 0 -1.354761 3.003057 0.555565 14 1 0 -2.575117 2.185884 -0.484890 15 1 0 -3.334057 0.386484 -1.203176 16 1 0 -3.211977 -1.410672 -1.205802 17 16 0 1.591641 0.367736 -1.028650 18 8 0 0.999110 -0.724806 -1.691922 19 8 0 2.795858 0.614713 -0.338394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347813 0.000000 3 C 2.470859 1.473610 0.000000 4 C 2.874145 2.525407 1.487624 0.000000 5 C 2.436159 2.831583 2.528167 1.474151 0.000000 6 C 1.457693 2.439533 2.878814 2.471066 1.347024 7 H 1.090505 2.135020 3.472847 3.963287 3.393870 8 H 2.129715 1.090830 2.189387 3.499244 3.922329 9 H 3.440697 3.922380 3.500393 2.188405 1.090974 10 H 2.184482 3.395329 3.966164 3.472463 2.134530 11 C 4.216992 3.779277 2.485651 1.343405 2.441761 12 C 3.676593 2.442194 1.343592 2.487107 3.782396 13 H 4.047127 2.704046 2.137554 3.487305 4.665541 14 H 4.601139 3.452095 2.140230 2.771142 4.220939 15 H 4.918682 4.219597 2.770785 2.141258 3.452594 16 H 4.875030 4.661690 3.486064 2.136462 2.700386 17 S 3.199158 3.046084 3.274437 3.621798 3.720065 18 O 3.611168 3.675280 3.540259 3.285530 3.193395 19 O 3.374427 3.416008 4.135930 4.706587 4.612685 6 7 8 9 10 6 C 0.000000 7 H 2.185183 0.000000 8 H 3.442435 2.491059 0.000000 9 H 2.130261 4.306815 5.013100 0.000000 10 H 1.088800 2.460170 4.306069 2.493866 0.000000 11 C 3.675845 5.305385 4.659290 2.637295 4.573906 12 C 4.221866 4.574843 2.640432 4.660277 5.308454 13 H 4.881920 4.767694 2.442196 5.615464 5.940767 14 H 4.921569 5.561712 3.720502 4.924885 6.005028 15 H 4.602004 6.003693 4.926394 3.717430 5.561825 16 H 4.042881 5.935740 5.613749 2.434702 4.763443 17 S 3.544496 3.684054 3.444645 4.447265 4.177020 18 O 3.364146 4.264149 4.373013 3.618763 3.900966 19 O 4.038529 3.430655 3.513121 5.402572 4.474735 11 12 13 14 15 11 C 0.000000 12 C 2.942337 0.000000 13 H 4.021824 1.079537 0.000000 14 H 2.699314 1.080123 1.799885 0.000000 15 H 1.080162 2.700366 3.722531 2.080808 0.000000 16 H 1.080480 4.022761 5.102221 3.722971 1.801299 17 S 4.493007 3.931304 4.258631 4.578559 4.928824 18 O 3.920038 4.337326 4.948623 4.764886 4.500019 19 O 5.737977 4.790380 4.871446 5.597983 6.194819 16 17 18 19 16 H 0.000000 17 S 5.125315 0.000000 18 O 4.294179 1.408783 0.000000 19 O 6.399114 1.409819 2.618139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463187 0.7650703 0.7483215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1530976073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118446089619E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290379 -0.000064481 0.000291577 2 6 -0.000233485 -0.000048353 0.000246447 3 6 -0.000196841 -0.000031658 0.000203449 4 6 -0.000223635 -0.000024565 0.000202193 5 6 -0.000336792 -0.000036647 0.000312687 6 6 -0.000353813 -0.000052351 0.000344480 7 1 -0.000024642 -0.000006368 0.000025124 8 1 -0.000015980 -0.000004705 0.000018007 9 1 -0.000033456 -0.000000855 0.000032344 10 1 -0.000036940 -0.000003449 0.000034343 11 6 -0.000141865 0.000002645 0.000114514 12 6 -0.000143007 -0.000024938 0.000163278 13 1 -0.000010547 -0.000002584 0.000013481 14 1 -0.000009480 -0.000000868 0.000011163 15 1 -0.000002916 -0.000000982 0.000003411 16 1 -0.000014121 0.000001132 0.000010179 17 16 0.001160017 0.000108053 -0.001213730 18 8 0.000834050 0.000046395 -0.000818964 19 8 0.000073832 0.000144579 0.000006018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213730 RMS 0.000303101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006817005 at pt 143 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.09601 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429778 -0.384941 1.866634 2 6 0 -0.102042 0.790916 1.478203 3 6 0 -1.242268 0.867966 0.547956 4 6 0 -1.786657 -0.418780 0.037170 5 6 0 -1.139276 -1.657650 0.505190 6 6 0 -0.101064 -1.645835 1.363297 7 1 0 1.268902 -0.436150 2.561150 8 1 0 0.282815 1.739584 1.854702 9 1 0 -1.540498 -2.592027 0.110037 10 1 0 0.376030 -2.562798 1.705448 11 6 0 -2.819373 -0.481317 -0.819773 12 6 0 -1.743429 2.062984 0.192977 13 1 0 -1.358165 3.002309 0.559908 14 1 0 -2.578100 2.185707 -0.481494 15 1 0 -3.335706 0.386906 -1.202302 16 1 0 -3.216299 -1.410407 -1.202731 17 16 0 1.602479 0.368665 -1.040933 18 8 0 1.015154 -0.724216 -1.707709 19 8 0 2.798399 0.617766 -0.337588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347721 0.000000 3 C 2.470713 1.473570 0.000000 4 C 2.874138 2.525444 1.487608 0.000000 5 C 2.436236 2.831622 2.528076 1.474091 0.000000 6 C 1.457737 2.439460 2.878597 2.470931 1.346986 7 H 1.090460 2.134937 3.472700 3.963234 3.393870 8 H 2.129635 1.090796 2.189333 3.499239 3.922336 9 H 3.440763 3.922414 3.500323 2.188357 1.090956 10 H 2.184475 3.395231 3.965957 3.472345 2.134494 11 C 4.216996 3.779306 2.485660 1.343414 2.441723 12 C 3.676451 2.442153 1.343593 2.487026 3.782273 13 H 4.046942 2.703954 2.137522 3.487222 4.665418 14 H 4.601007 3.452059 2.140247 2.771055 4.220799 15 H 4.918636 4.219586 2.770795 2.141254 3.452541 16 H 4.875086 4.661741 3.486070 2.136482 2.700398 17 S 3.224453 3.070787 3.296430 3.642612 3.743483 18 O 3.637815 3.700512 3.566373 3.314821 3.226420 19 O 3.387386 3.426316 4.144126 4.715678 4.625265 6 7 8 9 10 6 C 0.000000 7 H 2.185177 0.000000 8 H 3.442369 2.491035 0.000000 9 H 2.130236 4.306796 5.013100 0.000000 10 H 1.088810 2.460098 4.305979 2.493846 0.000000 11 C 3.675744 5.305344 4.659268 2.637264 4.573828 12 C 4.221653 4.574719 2.640375 4.660170 5.308252 13 H 4.881699 4.767542 2.442086 5.615356 5.940549 14 H 4.921349 5.561586 3.720439 4.924760 6.004823 15 H 4.601873 6.003616 4.926327 3.717397 5.561721 16 H 4.042847 5.935740 5.613745 2.434727 4.763438 17 S 3.569396 3.705941 3.464914 4.468639 4.200031 18 O 3.395055 4.286085 4.392881 3.650243 3.929186 19 O 4.052627 3.442787 3.520337 5.415641 4.489750 11 12 13 14 15 11 C 0.000000 12 C 2.942241 0.000000 13 H 4.021729 1.079537 0.000000 14 H 2.699197 1.080114 1.799889 0.000000 15 H 1.080157 2.700257 3.722417 2.080677 0.000000 16 H 1.080470 4.022659 5.102119 3.722837 1.801275 17 S 4.508232 3.948208 4.273662 4.592587 4.940854 18 O 3.943479 4.357852 4.966057 4.783590 4.518851 19 O 5.744550 4.795660 4.875302 5.602311 6.199054 16 17 18 19 16 H 0.000000 17 S 5.139251 0.000000 18 O 4.316371 1.408521 0.000000 19 O 6.406134 1.409599 2.618800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407686 0.7592242 0.7429398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7097327368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 0.000012 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119952046379E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276823 -0.000056175 0.000280905 2 6 -0.000229124 -0.000041591 0.000243825 3 6 -0.000186790 -0.000025839 0.000194426 4 6 -0.000203264 -0.000018822 0.000184038 5 6 -0.000295081 -0.000029378 0.000271763 6 6 -0.000319643 -0.000044428 0.000309699 7 1 -0.000024073 -0.000005590 0.000024970 8 1 -0.000016695 -0.000003876 0.000019185 9 1 -0.000028478 -0.000000938 0.000026686 10 1 -0.000032847 -0.000003063 0.000030317 11 6 -0.000133093 0.000004874 0.000109309 12 6 -0.000137003 -0.000020012 0.000156774 13 1 -0.000010688 -0.000002092 0.000013566 14 1 -0.000008499 -0.000000577 0.000010229 15 1 -0.000004047 -0.000000368 0.000004347 16 1 -0.000012706 0.000001193 0.000009155 17 16 0.001098396 0.000100135 -0.001150606 18 8 0.000768902 0.000022012 -0.000736922 19 8 0.000051556 0.000124535 -0.000001666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150606 RMS 0.000282720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007703310 at pt 143 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.39922 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421901 -0.386319 1.874645 2 6 0 -0.108650 0.789723 1.485336 3 6 0 -1.247500 0.867249 0.553503 4 6 0 -1.792183 -0.419201 0.042325 5 6 0 -1.147225 -1.658421 0.512583 6 6 0 -0.109920 -1.647020 1.371737 7 1 0 1.260572 -0.437960 2.569607 8 1 0 0.276921 1.738259 1.861336 9 1 0 -1.549597 -2.592694 0.118403 10 1 0 0.365545 -2.564251 1.715462 11 6 0 -2.823186 -0.481169 -0.816732 12 6 0 -1.747328 2.062501 0.197425 13 1 0 -1.361865 3.001648 0.564603 14 1 0 -2.581001 2.185622 -0.478192 15 1 0 -3.337699 0.387375 -1.200966 16 1 0 -3.220481 -1.410057 -1.199767 17 16 0 1.613464 0.369539 -1.053547 18 8 0 1.031124 -0.724037 -1.723035 19 8 0 2.800738 0.620666 -0.336820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347635 0.000000 3 C 2.470577 1.473534 0.000000 4 C 2.874134 2.525482 1.487594 0.000000 5 C 2.436311 2.831660 2.527992 1.474035 0.000000 6 C 1.457777 2.439390 2.878393 2.470807 1.346951 7 H 1.090416 2.134858 3.472560 3.963183 3.393871 8 H 2.129560 1.090762 2.189279 3.499232 3.922341 9 H 3.440825 3.922446 3.500255 2.188312 1.090939 10 H 2.184469 3.395138 3.965761 3.472236 2.134460 11 C 4.217000 3.779337 2.485671 1.343423 2.441689 12 C 3.676321 2.442118 1.343594 2.486948 3.782156 13 H 4.046770 2.703869 2.137489 3.487141 4.665300 14 H 4.600885 3.452027 2.140263 2.770970 4.220666 15 H 4.918595 4.219580 2.770807 2.141251 3.452493 16 H 4.875140 4.661792 3.486077 2.136498 2.700411 17 S 3.250454 3.096475 3.318952 3.663533 3.766536 18 O 3.664493 3.726151 3.592625 3.343723 3.258262 19 O 3.400509 3.437058 4.152314 4.724404 4.637039 6 7 8 9 10 6 C 0.000000 7 H 2.185169 0.000000 8 H 3.442305 2.491013 0.000000 9 H 2.130215 4.306777 5.013097 0.000000 10 H 1.088819 2.460031 4.305894 2.493828 0.000000 11 C 3.675652 5.305302 4.659246 2.637242 4.573756 12 C 4.221452 4.574605 2.640325 4.660062 5.308060 13 H 4.881490 4.767401 2.441984 5.615247 5.940342 14 H 4.921141 5.561469 3.720382 4.924635 6.004628 15 H 4.601752 6.003540 4.926262 3.717372 5.561625 16 H 4.042818 5.935738 5.613739 2.434760 4.763434 17 S 3.594240 3.728784 3.486586 4.489237 4.222776 18 O 3.425127 4.308279 4.413552 3.680067 3.956343 19 O 4.066140 3.455448 3.528535 5.427552 4.503967 11 12 13 14 15 11 C 0.000000 12 C 2.942149 0.000000 13 H 4.021637 1.079537 0.000000 14 H 2.699081 1.080105 1.799892 0.000000 15 H 1.080152 2.700152 3.722308 2.080550 0.000000 16 H 1.080459 4.022559 5.102019 3.722703 1.801251 17 S 4.523677 3.965598 4.289404 4.606813 4.953389 18 O 3.966873 4.378671 4.984016 4.802416 4.538106 19 O 5.750902 4.800959 4.879437 5.606441 6.203352 16 17 18 19 16 H 0.000000 17 S 5.153190 0.000000 18 O 4.338269 1.408277 0.000000 19 O 6.412767 1.409390 2.619417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352843 0.7534495 0.7375348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2705310645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 0.000014 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121349422187E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264485 -0.000048530 0.000271560 2 6 -0.000226154 -0.000035204 0.000242693 3 6 -0.000177803 -0.000020425 0.000186839 4 6 -0.000184727 -0.000013524 0.000167987 5 6 -0.000257052 -0.000022853 0.000235200 6 6 -0.000287994 -0.000037019 0.000277853 7 1 -0.000023603 -0.000004879 0.000024828 8 1 -0.000017547 -0.000003109 0.000020450 9 1 -0.000023923 -0.000000938 0.000021699 10 1 -0.000029003 -0.000002733 0.000026620 11 6 -0.000124500 0.000007066 0.000104240 12 6 -0.000130791 -0.000015465 0.000150268 13 1 -0.000010771 -0.000001658 0.000013568 14 1 -0.000007405 -0.000000318 0.000009305 15 1 -0.000004990 0.000000197 0.000005132 16 1 -0.000011337 0.000001277 0.000008178 17 16 0.001041089 0.000090527 -0.001091194 18 8 0.000710602 0.000000629 -0.000666007 19 8 0.000030393 0.000106959 -0.000009218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091194 RMS 0.000264427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008712652 at pt 143 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.70243 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413805 -0.387583 1.882971 2 6 0 -0.115658 0.788635 1.492987 3 6 0 -1.252859 0.866641 0.559237 4 6 0 -1.797577 -0.419511 0.047378 5 6 0 -1.154656 -1.659051 0.519423 6 6 0 -0.118463 -1.648063 1.379875 7 1 0 1.251808 -0.439655 2.578638 8 1 0 0.270271 1.737019 1.868902 9 1 0 -1.557724 -2.593188 0.125680 10 1 0 0.355619 -2.565541 1.724880 11 6 0 -2.827009 -0.480936 -0.813612 12 6 0 -1.751319 2.062119 0.202001 13 1 0 -1.365849 3.001083 0.569641 14 1 0 -2.583770 2.185639 -0.475034 15 1 0 -3.340028 0.387901 -1.199166 16 1 0 -3.224483 -1.409616 -1.196935 17 16 0 1.624566 0.370328 -1.066462 18 8 0 1.047008 -0.724274 -1.737935 19 8 0 2.802842 0.623417 -0.336100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347556 0.000000 3 C 2.470449 1.473500 0.000000 4 C 2.874131 2.525520 1.487583 0.000000 5 C 2.436383 2.831697 2.527914 1.473985 0.000000 6 C 1.457815 2.439324 2.878201 2.470691 1.346921 7 H 1.090373 2.134782 3.472426 3.963134 3.393871 8 H 2.129491 1.090727 2.189225 3.499224 3.922346 9 H 3.440886 3.922475 3.500190 2.188272 1.090922 10 H 2.184463 3.395051 3.965576 3.472133 2.134427 11 C 4.217007 3.779370 2.485684 1.343431 2.441660 12 C 3.676202 2.442088 1.343595 2.486873 3.782046 13 H 4.046611 2.703789 2.137456 3.487064 4.665187 14 H 4.600773 3.452000 2.140279 2.770888 4.220539 15 H 4.918557 4.219578 2.770821 2.141248 3.452450 16 H 4.875194 4.661843 3.486085 2.136512 2.700423 17 S 3.277122 3.123161 3.341975 3.684501 3.789127 18 O 3.691243 3.752272 3.619033 3.372223 3.288890 19 O 3.413781 3.448260 4.160469 4.732717 4.647942 6 7 8 9 10 6 C 0.000000 7 H 2.185160 0.000000 8 H 3.442244 2.490993 0.000000 9 H 2.130198 4.306760 5.013091 0.000000 10 H 1.088828 2.459969 4.305815 2.493810 0.000000 11 C 3.675568 5.305263 4.659222 2.637226 4.573690 12 C 4.221263 4.574500 2.640280 4.659956 5.307879 13 H 4.881293 4.767271 2.441891 5.615139 5.940146 14 H 4.920945 5.561361 3.720329 4.924511 6.004443 15 H 4.601640 6.003466 4.926197 3.717353 5.561534 16 H 4.042793 5.935735 5.613731 2.434797 4.763433 17 S 3.618925 3.752569 3.509746 4.508947 4.245131 18 O 3.454338 4.330792 4.435150 3.708171 3.982383 19 O 4.078997 3.468649 3.537804 5.438229 4.517299 11 12 13 14 15 11 C 0.000000 12 C 2.942059 0.000000 13 H 4.021546 1.079536 0.000000 14 H 2.698966 1.080096 1.799896 0.000000 15 H 1.080147 2.700051 3.722201 2.080422 0.000000 16 H 1.080449 4.022460 5.101919 3.722568 1.801228 17 S 4.539285 3.983435 4.305843 4.621172 4.966398 18 O 3.990188 4.399770 5.002507 4.821313 4.557773 19 O 5.756982 4.806226 4.883815 5.610297 6.207673 16 17 18 19 16 H 0.000000 17 S 5.167060 0.000000 18 O 4.359818 1.408050 0.000000 19 O 6.418950 1.409190 2.619994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298583 0.7477532 0.7321261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8359309892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 0.000015 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122650507294E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253259 -0.000041576 0.000263215 2 6 -0.000223943 -0.000029246 0.000242231 3 6 -0.000169587 -0.000015412 0.000180262 4 6 -0.000167780 -0.000008666 0.000153717 5 6 -0.000222385 -0.000016975 0.000202503 6 6 -0.000258871 -0.000030064 0.000248911 7 1 -0.000023233 -0.000004245 0.000024668 8 1 -0.000018466 -0.000002464 0.000021667 9 1 -0.000019736 -0.000000814 0.000017320 10 1 -0.000025438 -0.000002415 0.000023259 11 6 -0.000116293 0.000009172 0.000099445 12 6 -0.000124584 -0.000011287 0.000143928 13 1 -0.000010818 -0.000001286 0.000013501 14 1 -0.000006237 -0.000000089 0.000008456 15 1 -0.000005781 0.000000691 0.000005812 16 1 -0.000010038 0.000001391 0.000007275 17 16 0.000987277 0.000079492 -0.001034690 18 8 0.000658738 -0.000017842 -0.000604943 19 8 0.000010437 0.000091634 -0.000016539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034690 RMS 0.000247931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009812555 at pt 143 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.00564 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405497 -0.388720 1.891616 2 6 0 -0.123079 0.787661 1.501179 3 6 0 -1.258339 0.866147 0.565160 4 6 0 -1.802823 -0.419705 0.052326 5 6 0 -1.161533 -1.659533 0.525688 6 6 0 -0.126656 -1.648957 1.387686 7 1 0 1.242608 -0.441222 2.588256 8 1 0 0.262822 1.735874 1.877453 9 1 0 -1.564834 -2.593506 0.131840 10 1 0 0.346306 -2.566656 1.733660 11 6 0 -2.830826 -0.480612 -0.810420 12 6 0 -1.755385 2.061847 0.206693 13 1 0 -1.370105 3.000623 0.575010 14 1 0 -2.586371 2.185762 -0.472053 15 1 0 -3.342689 0.388488 -1.196899 16 1 0 -3.228280 -1.409079 -1.194249 17 16 0 1.635750 0.371003 -1.079637 18 8 0 1.062802 -0.724928 -1.752452 19 8 0 2.804684 0.626028 -0.335434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347482 0.000000 3 C 2.470329 1.473468 0.000000 4 C 2.874131 2.525560 1.487575 0.000000 5 C 2.436454 2.831736 2.527842 1.473939 0.000000 6 C 1.457850 2.439262 2.878020 2.470584 1.346894 7 H 1.090330 2.134711 3.472300 3.963087 3.393871 8 H 2.129426 1.090692 2.189171 3.499215 3.922351 9 H 3.440944 3.922504 3.500129 2.188235 1.090905 10 H 2.184458 3.394969 3.965402 3.472037 2.134396 11 C 4.217017 3.779405 2.485698 1.343439 2.441635 12 C 3.676093 2.442063 1.343597 2.486801 3.781942 13 H 4.046463 2.703713 2.137423 3.486989 4.665082 14 H 4.600670 3.451976 2.140295 2.770808 4.220420 15 H 4.918524 4.219580 2.770835 2.141244 3.452411 16 H 4.875247 4.661896 3.486092 2.136524 2.700436 17 S 3.304398 3.150824 3.365453 3.705448 3.811159 18 O 3.718107 3.778936 3.645619 3.400322 3.318294 19 O 3.427180 3.459924 4.168559 4.740574 4.657917 6 7 8 9 10 6 C 0.000000 7 H 2.185149 0.000000 8 H 3.442186 2.490977 0.000000 9 H 2.130183 4.306743 5.013085 0.000000 10 H 1.088836 2.459911 4.305741 2.493793 0.000000 11 C 3.675491 5.305226 4.659198 2.637217 4.573630 12 C 4.221086 4.574403 2.640239 4.659852 5.307709 13 H 4.881106 4.767151 2.441803 5.615033 5.939961 14 H 4.920761 5.561260 3.720280 4.924391 6.004268 15 H 4.601536 6.003397 4.926135 3.717339 5.561451 16 H 4.042772 5.935734 5.613722 2.434838 4.763434 17 S 3.643349 3.777262 3.534428 4.527662 4.266983 18 O 3.482687 4.353685 4.457771 3.734516 4.007282 19 O 4.091143 3.482394 3.548195 5.447607 4.529680 11 12 13 14 15 11 C 0.000000 12 C 2.941970 0.000000 13 H 4.021457 1.079537 0.000000 14 H 2.698851 1.080087 1.799900 0.000000 15 H 1.080141 2.699951 3.722096 2.080292 0.000000 16 H 1.080438 4.022360 5.101820 3.722431 1.801206 17 S 4.555000 4.001674 4.322953 4.635602 4.979850 18 O 4.013409 4.421147 5.021538 4.840247 4.577847 19 O 5.762746 4.811415 4.888402 5.613814 6.211984 16 17 18 19 16 H 0.000000 17 S 5.180793 0.000000 18 O 4.380986 1.407840 0.000000 19 O 6.424631 1.409001 2.620530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244874 0.7421428 0.7267316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4063962927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 0.000017 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123865957713E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242950 -0.000035334 0.000255467 2 6 -0.000221963 -0.000023760 0.000241752 3 6 -0.000161900 -0.000010804 0.000174351 4 6 -0.000152236 -0.000004246 0.000140955 5 6 -0.000190844 -0.000011662 0.000173292 6 6 -0.000232167 -0.000023502 0.000222701 7 1 -0.000022954 -0.000003699 0.000024448 8 1 -0.000019402 -0.000001990 0.000022727 9 1 -0.000015881 -0.000000527 0.000013506 10 1 -0.000022166 -0.000002072 0.000020225 11 6 -0.000108602 0.000011158 0.000094985 12 6 -0.000118518 -0.000007464 0.000137838 13 1 -0.000010841 -0.000000978 0.000013373 14 1 -0.000005032 0.000000109 0.000007727 15 1 -0.000006436 0.000001094 0.000006412 16 1 -0.000008826 0.000001542 0.000006462 17 16 0.000936134 0.000067307 -0.000980205 18 8 0.000612792 -0.000033526 -0.000552443 19 8 -0.000008208 0.000078356 -0.000023573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980205 RMS 0.000232926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010973553 at pt 143 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.30884 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396990 -0.389723 1.900574 2 6 0 -0.130914 0.786808 1.509917 3 6 0 -1.263930 0.865773 0.571269 4 6 0 -1.807907 -0.419778 0.057162 5 6 0 -1.167832 -1.659861 0.531369 6 6 0 -0.134471 -1.649692 1.395151 7 1 0 1.232978 -0.442650 2.598463 8 1 0 0.254557 1.734833 1.887007 9 1 0 -1.570894 -2.593645 0.136872 10 1 0 0.337646 -2.567590 1.741776 11 6 0 -2.834626 -0.480192 -0.807157 12 6 0 -1.759510 2.061689 0.211489 13 1 0 -1.374620 3.000274 0.580701 14 1 0 -2.588778 2.185998 -0.469268 15 1 0 -3.345678 0.389142 -1.194164 16 1 0 -3.231855 -1.408441 -1.191716 17 16 0 1.646977 0.371534 -1.093022 18 8 0 1.078512 -0.725992 -1.766637 19 8 0 2.806239 0.628507 -0.334830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.470218 1.473439 0.000000 4 C 2.874133 2.525600 1.487568 0.000000 5 C 2.436522 2.831775 2.527777 1.473898 0.000000 6 C 1.457884 2.439204 2.877850 2.470484 1.346869 7 H 1.090287 2.134643 3.472180 3.963043 3.393872 8 H 2.129368 1.090658 2.189117 3.499206 3.922358 9 H 3.441001 3.922533 3.500072 2.188202 1.090889 10 H 2.184455 3.394892 3.965238 3.471947 2.134366 11 C 4.217029 3.779442 2.485712 1.343447 2.441613 12 C 3.675993 2.442041 1.343599 2.486733 3.781844 13 H 4.046325 2.703642 2.137390 3.486917 4.664982 14 H 4.600576 3.451956 2.140312 2.770732 4.220308 15 H 4.918496 4.219586 2.770849 2.141240 3.452375 16 H 4.875301 4.661950 3.486100 2.136534 2.700449 17 S 3.332207 3.179409 3.389325 3.726302 3.832540 18 O 3.745128 3.806189 3.672405 3.428035 3.346491 19 O 3.440684 3.472033 4.176552 4.747937 4.666922 6 7 8 9 10 6 C 0.000000 7 H 2.185137 0.000000 8 H 3.442132 2.490965 0.000000 9 H 2.130170 4.306728 5.013079 0.000000 10 H 1.088843 2.459858 4.305674 2.493776 0.000000 11 C 3.675422 5.305191 4.659174 2.637213 4.573576 12 C 4.220919 4.574314 2.640202 4.659751 5.307548 13 H 4.880930 4.767038 2.441720 5.614930 5.939786 14 H 4.920589 5.561167 3.720234 4.924275 6.004104 15 H 4.601440 6.003331 4.926073 3.717329 5.561374 16 H 4.042755 5.935734 5.613713 2.434881 4.763437 17 S 3.667413 3.802809 3.560617 4.545286 4.288225 18 O 3.510193 4.377012 4.481481 3.759100 4.031045 19 O 4.102536 3.496674 3.559719 5.455645 4.541065 11 12 13 14 15 11 C 0.000000 12 C 2.941882 0.000000 13 H 4.021369 1.079537 0.000000 14 H 2.698736 1.080077 1.799906 0.000000 15 H 1.080134 2.699852 3.721992 2.080159 0.000000 16 H 1.080428 4.022261 5.101721 3.722294 1.801185 17 S 4.570768 4.020265 4.340699 4.650051 4.993711 18 O 4.036542 4.442805 5.041121 4.859205 4.598338 19 O 5.768159 4.816486 4.893164 5.616944 6.216255 16 17 18 19 16 H 0.000000 17 S 5.194329 0.000000 18 O 4.401766 1.407647 0.000000 19 O 6.429774 1.408822 2.621026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191723 0.7366255 0.7213666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9823706759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 0.000019 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125004699836E-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=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.69D-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 -0.000233292 -0.000029803 0.000247880 2 6 -0.000219774 -0.000018777 0.000240699 3 6 -0.000154553 -0.000006600 0.000168806 4 6 -0.000137961 -0.000000273 0.000129479 5 6 -0.000162242 -0.000006843 0.000147242 6 6 -0.000207731 -0.000017290 0.000198990 7 1 -0.000022739 -0.000003244 0.000024119 8 1 -0.000020301 -0.000001718 0.000023544 9 1 -0.000012334 -0.000000055 0.000010225 10 1 -0.000019185 -0.000001677 0.000017498 11 6 -0.000101478 0.000013001 0.000090852 12 6 -0.000112664 -0.000003983 0.000132018 13 1 -0.000010849 -0.000000736 0.000013184 14 1 -0.000003819 0.000000278 0.000007143 15 1 -0.000006961 0.000001389 0.000006951 16 1 -0.000007712 0.000001730 0.000005749 17 16 0.000886831 0.000054257 -0.000926841 18 8 0.000572178 -0.000046590 -0.000507256 19 8 -0.000025414 0.000066935 -0.000030282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926841 RMS 0.000219107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012170639 at pt 143 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.61205 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388298 -0.390585 1.909830 2 6 0 -0.139150 0.786082 1.519184 3 6 0 -1.269623 0.865524 0.577556 4 6 0 -1.812819 -0.419726 0.061885 5 6 0 -1.173538 -1.660032 0.536463 6 6 0 -0.141891 -1.650263 1.402262 7 1 0 1.222932 -0.443933 2.609241 8 1 0 0.245481 1.733900 1.897551 9 1 0 -1.575894 -2.593603 0.140783 10 1 0 0.329661 -2.568335 1.749218 11 6 0 -2.838402 -0.479674 -0.803824 12 6 0 -1.763683 2.061651 0.216382 13 1 0 -1.379380 3.000041 0.586701 14 1 0 -2.590982 2.186351 -0.466680 15 1 0 -3.348991 0.389866 -1.190963 16 1 0 -3.235203 -1.407701 -1.189332 17 16 0 1.658210 0.371895 -1.106561 18 8 0 1.094161 -0.727454 -1.780546 19 8 0 2.807487 0.630869 -0.334295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.470114 1.473412 0.000000 4 C 2.874137 2.525640 1.487564 0.000000 5 C 2.436589 2.831814 2.527717 1.473859 0.000000 6 C 1.457915 2.439150 2.877690 2.470391 1.346848 7 H 1.090245 2.134579 3.472066 3.963002 3.393873 8 H 2.129315 1.090625 2.189064 3.499196 3.922366 9 H 3.441056 3.922561 3.500018 2.188172 1.090874 10 H 2.184452 3.394821 3.965083 3.471862 2.134337 11 C 4.217043 3.779479 2.485726 1.343453 2.441595 12 C 3.675901 2.442023 1.343601 2.486667 3.781752 13 H 4.046196 2.703574 2.137357 3.486848 4.664887 14 H 4.600490 3.451940 2.140328 2.770660 4.220202 15 H 4.918470 4.219592 2.770863 2.141236 3.452344 16 H 4.875355 4.662004 3.486108 2.136542 2.700463 17 S 3.360456 3.208830 3.413521 3.746995 3.853187 18 O 3.772347 3.834066 3.699418 3.455399 3.373528 19 O 3.454264 3.484558 4.184419 4.754781 4.674934 6 7 8 9 10 6 C 0.000000 7 H 2.185125 0.000000 8 H 3.442082 2.490958 0.000000 9 H 2.130160 4.306714 5.013075 0.000000 10 H 1.088851 2.459808 4.305614 2.493761 0.000000 11 C 3.675359 5.305160 4.659149 2.637215 4.573527 12 C 4.220761 4.574231 2.640169 4.659653 5.307395 13 H 4.880763 4.766933 2.441642 5.614829 5.939619 14 H 4.920426 5.561081 3.720191 4.924162 6.003948 15 H 4.601351 6.003270 4.926010 3.717325 5.561303 16 H 4.042743 5.935736 5.613703 2.434928 4.763444 17 S 3.691026 3.829129 3.588252 4.561740 4.308767 18 O 3.536900 4.400817 4.506320 3.781959 4.053707 19 O 4.113153 3.511470 3.572351 5.462321 4.551435 11 12 13 14 15 11 C 0.000000 12 C 2.941797 0.000000 13 H 4.021283 1.079537 0.000000 14 H 2.698623 1.080068 1.799911 0.000000 15 H 1.080128 2.699756 3.721890 2.080029 0.000000 16 H 1.080417 4.022163 5.101623 3.722157 1.801166 17 S 4.586539 4.039159 4.359041 4.664475 5.007944 18 O 4.059610 4.464761 5.061272 4.878194 4.619264 19 O 5.773199 4.821408 4.898068 5.619655 6.220465 16 17 18 19 16 H 0.000000 17 S 5.207619 0.000000 18 O 4.422178 1.407471 0.000000 19 O 6.434357 1.408652 2.621483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139182 0.7312073 0.7160436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5642330118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 0.000021 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126073919983E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224004 -0.000024976 0.000240049 2 6 -0.000217018 -0.000014310 0.000238632 3 6 -0.000147395 -0.000002803 0.000163379 4 6 -0.000124849 0.000003258 0.000119097 5 6 -0.000136432 -0.000002462 0.000124084 6 6 -0.000185368 -0.000011395 0.000177508 7 1 -0.000022555 -0.000002880 0.000023640 8 1 -0.000021121 -0.000001658 0.000024062 9 1 -0.000009080 0.000000611 0.000007443 10 1 -0.000016485 -0.000001217 0.000015049 11 6 -0.000094927 0.000014680 0.000087008 12 6 -0.000107060 -0.000000828 0.000126455 13 1 -0.000010840 -0.000000557 0.000012934 14 1 -0.000002629 0.000000422 0.000006711 15 1 -0.000007356 0.000001566 0.000007434 16 1 -0.000006704 0.000001955 0.000005135 17 16 0.000838566 0.000040647 -0.000873760 18 8 0.000536275 -0.000057238 -0.000468221 19 8 -0.000041020 0.000057186 -0.000036637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873760 RMS 0.000206181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013387893 at pt 143 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.91525 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379441 -0.391303 1.919360 2 6 0 -0.147768 0.785482 1.528951 3 6 0 -1.275406 0.865401 0.584010 4 6 0 -1.817554 -0.419547 0.066494 5 6 0 -1.178651 -1.660042 0.540977 6 6 0 -0.148904 -1.650667 1.409011 7 1 0 1.212492 -0.445070 2.620558 8 1 0 0.235619 1.733078 1.909044 9 1 0 -1.579843 -2.593375 0.143598 10 1 0 0.322358 -2.568888 1.755988 11 6 0 -2.842154 -0.479055 -0.800419 12 6 0 -1.767897 2.061734 0.221368 13 1 0 -1.384375 2.999926 0.592999 14 1 0 -2.592983 2.186824 -0.464278 15 1 0 -3.352623 0.390661 -1.187301 16 1 0 -3.238327 -1.406856 -1.187088 17 16 0 1.669407 0.372061 -1.120190 18 8 0 1.109780 -0.729299 -1.794244 19 8 0 2.808417 0.633131 -0.333837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.470017 1.473387 0.000000 4 C 2.874143 2.525681 1.487561 0.000000 5 C 2.436655 2.831854 2.527662 1.473825 0.000000 6 C 1.457945 2.439101 2.877539 2.470303 1.346828 7 H 1.090204 2.134519 3.471959 3.962963 3.393873 8 H 2.129269 1.090593 2.189012 3.499186 3.922375 9 H 3.441111 3.922591 3.499968 2.188145 1.090860 10 H 2.184451 3.394756 3.964937 3.471784 2.134310 11 C 4.217057 3.779515 2.485740 1.343460 2.441581 12 C 3.675816 2.442009 1.343603 2.486605 3.781663 13 H 4.046074 2.703509 2.137324 3.486782 4.664797 14 H 4.600410 3.451926 2.140344 2.770592 4.220101 15 H 4.918446 4.219598 2.770876 2.141233 3.452316 16 H 4.875408 4.662056 3.486115 2.136549 2.700477 17 S 3.389041 3.238981 3.437965 3.767461 3.873028 18 O 3.799801 3.862592 3.726697 3.482467 3.399478 19 O 3.467893 3.497459 4.192136 4.761093 4.681949 6 7 8 9 10 6 C 0.000000 7 H 2.185112 0.000000 8 H 3.442037 2.490956 0.000000 9 H 2.130153 4.306702 5.013072 0.000000 10 H 1.088858 2.459761 4.305561 2.493746 0.000000 11 C 3.675302 5.305129 4.659121 2.637223 4.573484 12 C 4.220610 4.574155 2.640140 4.659555 5.307248 13 H 4.880602 4.766834 2.441569 5.614729 5.939459 14 H 4.920271 5.561000 3.720152 4.924050 6.003798 15 H 4.601268 6.003209 4.925943 3.717326 5.561238 16 H 4.042734 5.935738 5.613690 2.434979 4.763454 17 S 3.714100 3.856122 3.617233 4.576963 4.328524 18 O 3.562870 4.425134 4.532306 3.803167 4.075324 19 O 4.122985 3.526747 3.586041 5.467642 4.560787 11 12 13 14 15 11 C 0.000000 12 C 2.941715 0.000000 13 H 4.021199 1.079539 0.000000 14 H 2.698516 1.080058 1.799918 0.000000 15 H 1.080122 2.699665 3.721792 2.079908 0.000000 16 H 1.080407 4.022068 5.101527 3.722024 1.801147 17 S 4.602263 4.058304 4.377931 4.678841 5.022513 18 O 4.082657 4.487046 5.082013 4.897247 4.640661 19 O 5.777854 4.826159 4.903085 5.621929 6.224597 16 17 18 19 16 H 0.000000 17 S 5.220619 0.000000 18 O 4.442269 1.407311 0.000000 19 O 6.438376 1.408493 2.621902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087333 0.7258922 0.7107718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1522612984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 0.000022 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127079153708E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214811 -0.000020823 0.000231628 2 6 -0.000213416 -0.000010354 0.000235236 3 6 -0.000140315 0.000000586 0.000157872 4 6 -0.000112804 0.000006354 0.000109630 5 6 -0.000113275 0.000001527 0.000103566 6 6 -0.000164883 -0.000005806 0.000157973 7 1 -0.000022367 -0.000002603 0.000022981 8 1 -0.000021819 -0.000001800 0.000024248 9 1 -0.000006118 0.000001460 0.000005132 10 1 -0.000014051 -0.000000686 0.000012856 11 6 -0.000088930 0.000016185 0.000083399 12 6 -0.000101718 0.000002019 0.000121117 13 1 -0.000010807 -0.000000436 0.000012623 14 1 -0.000001494 0.000000545 0.000006425 15 1 -0.000007625 0.000001619 0.000007865 16 1 -0.000005801 0.000002210 0.000004616 17 16 0.000790628 0.000026709 -0.000820299 18 8 0.000504493 -0.000065638 -0.000434245 19 8 -0.000054888 0.000048933 -0.000042622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820299 RMS 0.000193891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014622971 at pt 143 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.21846 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370441 -0.391877 1.929130 2 6 0 -0.156741 0.785010 1.539179 3 6 0 -1.281271 0.865407 0.590615 4 6 0 -1.822114 -0.419238 0.070990 5 6 0 -1.183177 -1.659887 0.544927 6 6 0 -0.155509 -1.650901 1.415397 7 1 0 1.201690 -0.446060 2.632370 8 1 0 0.225009 1.732364 1.921427 9 1 0 -1.582764 -2.592958 0.145358 10 1 0 0.315737 -2.569245 1.762093 11 6 0 -2.845884 -0.478336 -0.796940 12 6 0 -1.772150 2.061941 0.226449 13 1 0 -1.389593 2.999932 0.599585 14 1 0 -2.594792 2.187421 -0.462041 15 1 0 -3.356573 0.391527 -1.183185 16 1 0 -3.241240 -1.405906 -1.184969 17 16 0 1.680528 0.372009 -1.133846 18 8 0 1.125417 -0.731512 -1.807796 19 8 0 2.809021 0.635312 -0.333467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.469927 1.473365 0.000000 4 C 2.874149 2.525720 1.487560 0.000000 5 C 2.436718 2.831895 2.527611 1.473793 0.000000 6 C 1.457973 2.439054 2.877396 2.470222 1.346811 7 H 1.090163 2.134464 3.471858 3.962925 3.393874 8 H 2.129228 1.090562 2.188962 3.499174 3.922385 9 H 3.441164 3.922620 3.499920 2.188122 1.090847 10 H 2.184451 3.394695 3.964799 3.471709 2.134284 11 C 4.217070 3.779548 2.485753 1.343465 2.441570 12 C 3.675737 2.441998 1.343604 2.486546 3.781576 13 H 4.045958 2.703449 2.137291 3.486719 4.664708 14 H 4.600335 3.451917 2.140361 2.770528 4.220002 15 H 4.918421 4.219599 2.770886 2.141229 3.452292 16 H 4.875460 4.662105 3.486121 2.136554 2.700494 17 S 3.417846 3.269738 3.462579 3.787638 3.892003 18 O 3.827527 3.891788 3.754288 3.509316 3.424441 19 O 3.481542 3.510692 4.199685 4.766873 4.687981 6 7 8 9 10 6 C 0.000000 7 H 2.185098 0.000000 8 H 3.441997 2.490960 0.000000 9 H 2.130147 4.306690 5.013071 0.000000 10 H 1.088865 2.459717 4.305515 2.493732 0.000000 11 C 3.675250 5.305098 4.659087 2.637238 4.573445 12 C 4.220464 4.574084 2.640116 4.659456 5.307104 13 H 4.880446 4.766741 2.441502 5.614628 5.939302 14 H 4.920121 5.560924 3.720117 4.923937 6.003651 15 H 4.601190 6.003147 4.925869 3.717335 5.561178 16 H 4.042729 5.935740 5.613672 2.435037 4.763467 17 S 3.736554 3.883671 3.647436 4.590912 4.347423 18 O 3.588178 4.449986 4.559444 3.822832 4.095968 19 O 4.132037 3.542466 3.600721 5.471634 4.569138 11 12 13 14 15 11 C 0.000000 12 C 2.941638 0.000000 13 H 4.021120 1.079540 0.000000 14 H 2.698419 1.080048 1.799924 0.000000 15 H 1.080116 2.699583 3.721701 2.079806 0.000000 16 H 1.080398 4.021975 5.101434 3.721897 1.801130 17 S 4.617899 4.077653 4.397317 4.693123 5.037380 18 O 4.105748 4.509704 5.103375 4.916420 4.662574 19 O 5.782125 4.830725 4.908194 5.623768 6.228644 16 17 18 19 16 H 0.000000 17 S 5.233297 0.000000 18 O 4.462109 1.407166 0.000000 19 O 6.441839 1.408344 2.622285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036286 0.7206821 0.7055576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7466176228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000471 0.000010 0.000502 Rot= 1.000000 -0.000028 0.000023 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128024474358E-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=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205481 -0.000017298 0.000222364 2 6 -0.000208777 -0.000006892 0.000230315 3 6 -0.000133243 0.000003570 0.000152144 4 6 -0.000101758 0.000009023 0.000100936 5 6 -0.000092640 0.000005162 0.000085458 6 6 -0.000146083 -0.000000526 0.000140127 7 1 -0.000022139 -0.000002404 0.000022126 8 1 -0.000022362 -0.000002122 0.000024095 9 1 -0.000003448 0.000002467 0.000003257 10 1 -0.000011863 -0.000000093 0.000010893 11 6 -0.000083441 0.000017506 0.000079962 12 6 -0.000096631 0.000004576 0.000115956 13 1 -0.000010747 -0.000000366 0.000012253 14 1 -0.000000444 0.000000650 0.000006270 15 1 -0.000007769 0.000001552 0.000008243 16 1 -0.000005004 0.000002488 0.000004182 17 16 0.000742430 0.000012673 -0.000766023 18 8 0.000476283 -0.000071959 -0.000404343 19 8 -0.000066885 0.000041992 -0.000048214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766023 RMS 0.000182026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015881193 at pt 143 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.52167 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361321 -0.392309 1.939104 2 6 0 -0.166039 0.784663 1.549819 3 6 0 -1.287208 0.865541 0.597358 4 6 0 -1.826505 -0.418799 0.075377 5 6 0 -1.187135 -1.659564 0.548333 6 6 0 -0.161707 -1.650963 1.421419 7 1 0 1.190563 -0.446908 2.644617 8 1 0 0.213699 1.731756 1.934626 9 1 0 -1.584699 -2.592347 0.146115 10 1 0 0.309787 -2.569404 1.767546 11 6 0 -2.849601 -0.477515 -0.793381 12 6 0 -1.776444 2.062273 0.231627 13 1 0 -1.395027 3.000058 0.606449 14 1 0 -2.596432 2.188144 -0.459935 15 1 0 -3.360837 0.392464 -1.178625 16 1 0 -3.243962 -1.404849 -1.182956 17 16 0 1.691532 0.371720 -1.147460 18 8 0 1.141133 -0.734078 -1.821273 19 8 0 2.809300 0.637433 -0.333195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347188 0.000000 3 C 2.469842 1.473344 0.000000 4 C 2.874155 2.525757 1.487560 0.000000 5 C 2.436780 2.831935 2.527563 1.473764 0.000000 6 C 1.458000 2.439012 2.877260 2.470145 1.346796 7 H 1.090124 2.134413 3.471764 3.962888 3.393875 8 H 2.129194 1.090534 2.188912 3.499161 3.922397 9 H 3.441217 3.922649 3.499873 2.188102 1.090835 10 H 2.184451 3.394639 3.964667 3.471640 2.134260 11 C 4.217079 3.779574 2.485764 1.343470 2.441563 12 C 3.675662 2.441991 1.343606 2.486490 3.781489 13 H 4.045848 2.703394 2.137258 3.486659 4.664620 14 H 4.600265 3.451910 2.140377 2.770468 4.219903 15 H 4.918391 4.219593 2.770894 2.141224 3.452272 16 H 4.875507 4.662149 3.486126 2.136558 2.700514 17 S 3.446749 3.300970 3.487283 3.807471 3.910058 18 O 3.855561 3.921674 3.782248 3.536037 3.448535 19 O 3.495184 3.524210 4.207059 4.772133 4.693057 6 7 8 9 10 6 C 0.000000 7 H 2.185084 0.000000 8 H 3.441962 2.490970 0.000000 9 H 2.130144 4.306680 5.013071 0.000000 10 H 1.088872 2.459676 4.305476 2.493721 0.000000 11 C 3.675200 5.305063 4.659046 2.637261 4.573410 12 C 4.220320 4.574018 2.640098 4.659353 5.306961 13 H 4.880293 4.766653 2.441443 5.614524 5.939145 14 H 4.919972 5.560852 3.720088 4.923819 6.003502 15 H 4.601115 6.003080 4.925784 3.717351 5.561121 16 H 4.042727 5.935737 5.613647 2.435105 4.763484 17 S 3.758308 3.911645 3.678715 4.603555 4.365396 18 O 3.612911 4.475387 4.587729 3.841086 4.115724 19 O 4.140327 3.558577 3.616310 5.474345 4.576514 11 12 13 14 15 11 C 0.000000 12 C 2.941569 0.000000 13 H 4.021047 1.079542 0.000000 14 H 2.698336 1.080038 1.799932 0.000000 15 H 1.080110 2.699514 3.721619 2.079735 0.000000 16 H 1.080388 4.021889 5.101347 3.721781 1.801114 17 S 4.633407 4.097159 4.417149 4.707306 5.052508 18 O 4.128964 4.532795 5.125399 4.935789 4.685064 19 O 5.786022 4.835105 4.913379 5.625186 6.232605 16 17 18 19 16 H 0.000000 17 S 5.245623 0.000000 18 O 4.481790 1.407037 0.000000 19 O 6.444765 1.408204 2.622633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986173 0.7155766 0.7004054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3473527314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 0.000024 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128912761069E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.96D-09 Max=8.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195839 -0.000014339 0.000212106 2 6 -0.000203011 -0.000003904 0.000223812 3 6 -0.000126140 0.000006158 0.000146101 4 6 -0.000091641 0.000011291 0.000092897 5 6 -0.000074398 0.000008469 0.000069540 6 6 -0.000128791 0.000004430 0.000123748 7 1 -0.000021832 -0.000002272 0.000021068 8 1 -0.000022724 -0.000002594 0.000023608 9 1 -0.000001072 0.000003595 0.000001778 10 1 -0.000009905 0.000000553 0.000009129 11 6 -0.000078405 0.000018634 0.000076640 12 6 -0.000091788 0.000006861 0.000110931 13 1 -0.000010656 -0.000000341 0.000011826 14 1 0.000000498 0.000000741 0.000006227 15 1 -0.000007795 0.000001379 0.000008564 16 1 -0.000004307 0.000002779 0.000003823 17 16 0.000693544 -0.000001227 -0.000710794 18 8 0.000451129 -0.000076397 -0.000377657 19 8 -0.000076866 0.000036184 -0.000053350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710794 RMS 0.000170437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017169645 at pt 143 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.82488 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352109 -0.392600 1.949238 2 6 0 -0.175628 0.784437 1.560820 3 6 0 -1.293214 0.865805 0.604227 4 6 0 -1.830737 -0.418226 0.079660 5 6 0 -1.190547 -1.659070 0.551218 6 6 0 -0.167501 -1.650851 1.427078 7 1 0 1.179154 -0.447618 2.657233 8 1 0 0.201743 1.731250 1.948563 9 1 0 -1.585695 -2.591536 0.145928 10 1 0 0.304495 -2.569360 1.772360 11 6 0 -2.853316 -0.476591 -0.789736 12 6 0 -1.780786 2.062731 0.236910 13 1 0 -1.400672 3.000306 0.613585 14 1 0 -2.597932 2.188996 -0.457923 15 1 0 -3.365415 0.393470 -1.173629 16 1 0 -3.246515 -1.403685 -1.181030 17 16 0 1.702379 0.371173 -1.160966 18 8 0 1.156996 -0.736983 -1.834743 19 8 0 2.809261 0.639514 -0.333034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347142 0.000000 3 C 2.469763 1.473326 0.000000 4 C 2.874160 2.525791 1.487561 0.000000 5 C 2.436841 2.831975 2.527517 1.473737 0.000000 6 C 1.458026 2.438972 2.877129 2.470071 1.346782 7 H 1.090086 2.134366 3.471674 3.962851 3.393876 8 H 2.129166 1.090507 2.188865 3.499145 3.922411 9 H 3.441268 3.922678 3.499827 2.188084 1.090823 10 H 2.184453 3.394588 3.964540 3.471574 2.134238 11 C 4.217082 3.779592 2.485775 1.343475 2.441560 12 C 3.675590 2.441988 1.343607 2.486437 3.781398 13 H 4.045742 2.703343 2.137225 3.486602 4.664528 14 H 4.600196 3.451907 2.140393 2.770414 4.219799 15 H 4.918352 4.219575 2.770900 2.141220 3.452255 16 H 4.875547 4.662185 3.486131 2.136562 2.700538 17 S 3.475621 3.332539 3.512000 3.826906 3.927147 18 O 3.883935 3.952272 3.810647 3.562736 3.471889 19 O 3.508791 3.537972 4.214258 4.776894 4.697218 6 7 8 9 10 6 C 0.000000 7 H 2.185070 0.000000 8 H 3.441932 2.490986 0.000000 9 H 2.130142 4.306672 5.013073 0.000000 10 H 1.088880 2.459637 4.305444 2.493711 0.000000 11 C 3.675153 5.305021 4.658994 2.637295 4.573379 12 C 4.220176 4.573955 2.640086 4.659242 5.306814 13 H 4.880138 4.766570 2.441394 5.614413 5.938985 14 H 4.919822 5.560783 3.720065 4.923692 6.003349 15 H 4.601041 6.003003 4.925683 3.717378 5.561067 16 H 4.042727 5.935728 5.613612 2.435186 4.763506 17 S 3.779286 3.939902 3.710914 4.614872 4.382376 18 O 3.637159 4.501341 4.617151 3.858079 4.134677 19 O 4.147877 3.575025 3.632729 5.475831 4.582948 11 12 13 14 15 11 C 0.000000 12 C 2.941509 0.000000 13 H 4.020982 1.079545 0.000000 14 H 2.698273 1.080029 1.799940 0.000000 15 H 1.080105 2.699463 3.721551 2.079707 0.000000 16 H 1.080379 4.021810 5.101266 3.721680 1.801099 17 S 4.648749 4.116778 4.437374 4.721379 5.067859 18 O 4.152402 4.556392 5.148136 4.955448 4.708205 19 O 5.789564 4.839310 4.918634 5.626209 6.236487 16 17 18 19 16 H 0.000000 17 S 5.257573 0.000000 18 O 4.501415 1.406922 0.000000 19 O 6.447184 1.408073 2.622948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937136 0.7105734 0.6953180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9544288939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129746015103E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-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 -0.000185787 -0.000011883 0.000200808 2 6 -0.000196099 -0.000001360 0.000215769 3 6 -0.000119002 0.000008362 0.000139711 4 6 -0.000082390 0.000013175 0.000085417 5 6 -0.000058415 0.000011471 0.000055601 6 6 -0.000112856 0.000009048 0.000108652 7 1 -0.000021422 -0.000002197 0.000019822 8 1 -0.000022892 -0.000003186 0.000022813 9 1 0.000001008 0.000004807 0.000000655 10 1 -0.000008157 0.000001238 0.000007546 11 6 -0.000073769 0.000019575 0.000073380 12 6 -0.000087189 0.000008886 0.000106011 13 1 -0.000010529 -0.000000353 0.000011346 14 1 0.000001316 0.000000824 0.000006268 15 1 -0.000007707 0.000001106 0.000008827 16 1 -0.000003705 0.000003073 0.000003531 17 16 0.000643768 -0.000014860 -0.000654769 18 8 0.000428604 -0.000079056 -0.000353398 19 8 -0.000084776 0.000031328 -0.000057989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654769 RMS 0.000159035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018507529 at pt 143 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.12809 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342833 -0.392753 1.959484 2 6 0 -0.185477 0.784332 1.572130 3 6 0 -1.299284 0.866200 0.611207 4 6 0 -1.834821 -0.417518 0.083845 5 6 0 -1.193438 -1.658398 0.553606 6 6 0 -0.172898 -1.650563 1.432369 7 1 0 1.167511 -0.448196 2.670144 8 1 0 0.189195 1.730838 1.963154 9 1 0 -1.585806 -2.590516 0.144857 10 1 0 0.299848 -2.569111 1.776545 11 6 0 -2.857041 -0.475563 -0.786000 12 6 0 -1.785187 2.063318 0.242307 13 1 0 -1.406526 3.000677 0.620989 14 1 0 -2.599324 2.189982 -0.455961 15 1 0 -3.370308 0.394547 -1.168206 16 1 0 -3.248925 -1.402410 -1.179169 17 16 0 1.713024 0.370353 -1.174298 18 8 0 1.173084 -0.740219 -1.848271 19 8 0 2.808915 0.641575 -0.332998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347101 0.000000 3 C 2.469688 1.473310 0.000000 4 C 2.874163 2.525821 1.487562 0.000000 5 C 2.436899 2.832015 2.527472 1.473713 0.000000 6 C 1.458052 2.438935 2.877003 2.470001 1.346769 7 H 1.090049 2.134323 3.471590 3.962813 3.393877 8 H 2.129145 1.090483 2.188819 3.499125 3.922425 9 H 3.441319 3.922706 3.499780 2.188070 1.090812 10 H 2.184456 3.394540 3.964416 3.471512 2.134217 11 C 4.217076 3.779599 2.485783 1.343478 2.441561 12 C 3.675520 2.441989 1.343608 2.486387 3.781302 13 H 4.045639 2.703298 2.137192 3.486548 4.664432 14 H 4.600129 3.451908 2.140409 2.770364 4.219689 15 H 4.918302 4.219541 2.770903 2.141215 3.452243 16 H 4.875579 4.662210 3.486135 2.136564 2.700568 17 S 3.504332 3.364306 3.536650 3.845890 3.943223 18 O 3.912677 3.983602 3.839560 3.589527 3.494638 19 O 3.522338 3.551940 4.221289 4.781184 4.700508 6 7 8 9 10 6 C 0.000000 7 H 2.185056 0.000000 8 H 3.441906 2.491010 0.000000 9 H 2.130142 4.306665 5.013076 0.000000 10 H 1.088888 2.459601 4.305419 2.493703 0.000000 11 C 3.675107 5.304970 4.658927 2.637340 4.573350 12 C 4.220028 4.573896 2.640084 4.659122 5.306662 13 H 4.879980 4.766490 2.441357 5.614292 5.938818 14 H 4.919667 5.560716 3.720049 4.923552 6.003187 15 H 4.600966 6.002912 4.925560 3.717416 5.561014 16 H 4.042728 5.935709 5.613565 2.435283 4.763531 17 S 3.799410 3.968292 3.743873 4.624845 4.398294 18 O 3.661009 4.527845 4.647701 3.873968 4.152912 19 O 4.154711 3.591751 3.649896 5.476160 4.588474 11 12 13 14 15 11 C 0.000000 12 C 2.941462 0.000000 13 H 4.020927 1.079549 0.000000 14 H 2.698235 1.080019 1.799948 0.000000 15 H 1.080099 2.699435 3.721501 2.079735 0.000000 16 H 1.080371 4.021740 5.101194 3.721599 1.801086 17 S 4.663888 4.136470 4.457943 4.735337 5.083393 18 O 4.176168 4.580579 5.171647 4.975508 4.732081 19 O 5.792777 4.843357 4.923961 5.626876 6.240304 16 17 18 19 16 H 0.000000 17 S 5.269123 0.000000 18 O 4.521102 1.406821 0.000000 19 O 6.449133 1.407950 2.623233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889331 0.7056687 0.6902972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5677559505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 0.000025 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130525687974E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175298 -0.000009861 0.000188518 2 6 -0.000188102 0.000000766 0.000206325 3 6 -0.000111852 0.000010193 0.000132981 4 6 -0.000073956 0.000014697 0.000078421 5 6 -0.000044548 0.000014184 0.000043443 6 6 -0.000098148 0.000013316 0.000094694 7 1 -0.000020893 -0.000002167 0.000018410 8 1 -0.000022863 -0.000003867 0.000021744 9 1 0.000002798 0.000006063 -0.000000155 10 1 -0.000006603 0.000001951 0.000006122 11 6 -0.000069478 0.000020327 0.000070148 12 6 -0.000082818 0.000010668 0.000101171 13 1 -0.000010368 -0.000000397 0.000010822 14 1 0.000001996 0.000000901 0.000006369 15 1 -0.000007514 0.000000748 0.000009030 16 1 -0.000003189 0.000003365 0.000003290 17 16 0.000593057 -0.000028149 -0.000598442 18 8 0.000408349 -0.000079992 -0.000330850 19 8 -0.000090569 0.000027254 -0.000062043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598442 RMS 0.000147795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019901934 at pt 143 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.43131 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333523 -0.392768 1.969792 2 6 0 -0.195553 0.784343 1.583698 3 6 0 -1.305418 0.866725 0.618288 4 6 0 -1.838772 -0.416672 0.087938 5 6 0 -1.195834 -1.657544 0.555520 6 6 0 -0.177900 -1.650094 1.437286 7 1 0 1.155687 -0.448646 2.683271 8 1 0 0.176109 1.730517 1.978319 9 1 0 -1.585087 -2.589278 0.142962 10 1 0 0.295835 -2.568650 1.780106 11 6 0 -2.860792 -0.474429 -0.782165 12 6 0 -1.789661 2.064035 0.247830 13 1 0 -1.412592 3.001171 0.628660 14 1 0 -2.600651 2.191106 -0.454002 15 1 0 -3.375517 0.395693 -1.162364 16 1 0 -3.251220 -1.401023 -1.177352 17 16 0 1.723424 0.369240 -1.187390 18 8 0 1.189482 -0.743782 -1.861915 19 8 0 2.808277 0.643634 -0.333103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.469618 1.473297 0.000000 4 C 2.874163 2.525847 1.487564 0.000000 5 C 2.436957 2.832053 2.527427 1.473691 0.000000 6 C 1.458076 2.438900 2.876880 2.469933 1.346758 7 H 1.090013 2.134285 3.471511 3.962772 3.393878 8 H 2.129130 1.090460 2.188776 3.499101 3.922441 9 H 3.441370 3.922734 3.499730 2.188058 1.090802 10 H 2.184460 3.394496 3.964295 3.471453 2.134198 11 C 4.217059 3.779592 2.485790 1.343481 2.441567 12 C 3.675452 2.441994 1.343607 2.486340 3.781197 13 H 4.045538 2.703259 2.137159 3.486497 4.664328 14 H 4.600061 3.451912 2.140425 2.770318 4.219568 15 H 4.918236 4.219488 2.770903 2.141209 3.452235 16 H 4.875600 4.662223 3.486138 2.136566 2.700604 17 S 3.532744 3.396132 3.561158 3.864371 3.958239 18 O 3.941809 4.015686 3.869065 3.616525 3.516914 19 O 3.535797 3.566079 4.228167 4.785038 4.702975 6 7 8 9 10 6 C 0.000000 7 H 2.185042 0.000000 8 H 3.441885 2.491040 0.000000 9 H 2.130145 4.306660 5.013080 0.000000 10 H 1.088896 2.459568 4.305400 2.493698 0.000000 11 C 3.675060 5.304905 4.658844 2.637398 4.573324 12 C 4.219874 4.573840 2.640091 4.658988 5.306499 13 H 4.879817 4.766416 2.441334 5.614158 5.938641 14 H 4.919503 5.560651 3.720043 4.923393 6.003011 15 H 4.600889 6.002801 4.925413 3.717467 5.560961 16 H 4.042730 5.935677 5.613501 2.435401 4.763561 17 S 3.818595 3.996659 3.777429 4.633456 4.413076 18 O 3.684544 4.554884 4.679367 3.888910 4.170499 19 O 4.160855 3.608690 3.667737 5.475400 4.593124 11 12 13 14 15 11 C 0.000000 12 C 2.941430 0.000000 13 H 4.020883 1.079554 0.000000 14 H 2.698229 1.080009 1.799957 0.000000 15 H 1.080095 2.699435 3.721472 2.079832 0.000000 16 H 1.080363 4.021682 5.101132 3.721541 1.801073 17 S 4.678785 4.156195 4.478805 4.749176 5.099072 18 O 4.200373 4.605448 5.196001 4.996087 4.756784 19 O 5.795693 4.847273 4.929371 5.627235 6.244074 16 17 18 19 16 H 0.000000 17 S 5.280248 0.000000 18 O 4.540972 1.406733 0.000000 19 O 6.450650 1.407836 2.623487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842921 0.7008584 0.6853448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1872385945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 0.000025 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131252985765E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-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 -0.000164413 -0.000008207 0.000175366 2 6 -0.000179142 0.000002497 0.000195697 3 6 -0.000104736 0.000011663 0.000125962 4 6 -0.000066283 0.000015881 0.000071861 5 6 -0.000032650 0.000016626 0.000032867 6 6 -0.000084569 0.000017225 0.000081777 7 1 -0.000020239 -0.000002172 0.000016866 8 1 -0.000022645 -0.000004615 0.000020446 9 1 0.000004305 0.000007330 -0.000000697 10 1 -0.000005225 0.000002682 0.000004839 11 6 -0.000065486 0.000020900 0.000066914 12 6 -0.000078679 0.000012217 0.000096409 13 1 -0.000010173 -0.000000465 0.000010261 14 1 0.000002533 0.000000973 0.000006504 15 1 -0.000007223 0.000000313 0.000009175 16 1 -0.000002754 0.000003649 0.000003096 17 16 0.000541583 -0.000041096 -0.000542536 18 8 0.000390062 -0.000079206 -0.000309381 19 8 -0.000094268 0.000023805 -0.000065427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542536 RMS 0.000136745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021367583 at pt 143 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.73452 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324212 -0.392647 1.980110 2 6 0 -0.205825 0.784470 1.595471 3 6 0 -1.311615 0.867385 0.625460 4 6 0 -1.842606 -0.415684 0.091946 5 6 0 -1.197761 -1.656500 0.556979 6 6 0 -0.182507 -1.649441 1.441818 7 1 0 1.143737 -0.448972 2.696530 8 1 0 0.162539 1.730281 1.993979 9 1 0 -1.583593 -2.587811 0.140298 10 1 0 0.292449 -2.567972 1.783038 11 6 0 -2.864584 -0.473187 -0.778225 12 6 0 -1.794226 2.064885 0.253494 13 1 0 -1.418876 3.001789 0.636601 14 1 0 -2.601953 2.192372 -0.452001 15 1 0 -3.381048 0.396907 -1.156108 16 1 0 -3.253426 -1.399521 -1.175562 17 16 0 1.733532 0.367821 -1.200176 18 8 0 1.206273 -0.747669 -1.875727 19 8 0 2.807365 0.645706 -0.333365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.469552 1.473285 0.000000 4 C 2.874159 2.525868 1.487567 0.000000 5 C 2.437012 2.832091 2.527380 1.473671 0.000000 6 C 1.458099 2.438868 2.876758 2.469866 1.346748 7 H 1.089978 2.134251 3.471438 3.962728 3.393880 8 H 2.129121 1.090440 2.188736 3.499072 3.922458 9 H 3.441420 3.922761 3.499676 2.188050 1.090793 10 H 2.184465 3.394455 3.964176 3.471397 2.134181 11 C 4.217027 3.779568 2.485795 1.343482 2.441577 12 C 3.675383 2.442004 1.343606 2.486294 3.781082 13 H 4.045438 2.703226 2.137127 3.486448 4.664214 14 H 4.599991 3.451921 2.140440 2.770278 4.219432 15 H 4.918151 4.219412 2.770900 2.141203 3.452230 16 H 4.875608 4.662222 3.486140 2.136568 2.700647 17 S 3.560718 3.427878 3.585447 3.882296 3.972146 18 O 3.971341 4.048542 3.899243 3.643846 3.538843 19 O 3.549139 3.580361 4.234912 4.788493 4.704668 6 7 8 9 10 6 C 0.000000 7 H 2.185029 0.000000 8 H 3.441869 2.491078 0.000000 9 H 2.130149 4.306656 5.013086 0.000000 10 H 1.088905 2.459537 4.305387 2.493697 0.000000 11 C 3.675011 5.304823 4.658740 2.637472 4.573298 12 C 4.219712 4.573787 2.640109 4.658837 5.306325 13 H 4.879645 4.766345 2.441328 5.614008 5.938451 14 H 4.919328 5.560587 3.720048 4.923213 6.002819 15 H 4.600808 6.002667 4.925236 3.717534 5.560906 16 H 4.042732 5.935628 5.613418 2.435542 4.763594 17 S 3.836755 4.024839 3.811423 4.640684 4.426643 18 O 3.707831 4.582430 4.712138 3.903055 4.187498 19 O 4.166331 3.625775 3.686182 5.473619 4.596922 11 12 13 14 15 11 C 0.000000 12 C 2.941414 0.000000 13 H 4.020854 1.079560 0.000000 14 H 2.698259 1.079999 1.799967 0.000000 15 H 1.080090 2.699469 3.721469 2.080012 0.000000 16 H 1.080356 4.021638 5.101082 3.721512 1.801061 17 S 4.693400 4.175914 4.499913 4.762896 5.114853 18 O 4.225130 4.631094 5.221267 5.017311 4.782408 19 O 5.798347 4.851094 4.934884 5.627341 6.247821 16 17 18 19 16 H 0.000000 17 S 5.290921 0.000000 18 O 4.561147 1.406658 0.000000 19 O 6.451778 1.407729 2.623713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798082 0.6961383 0.6804630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8128134213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 0.000024 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131929124237E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153233 -0.000006861 0.000161544 2 6 -0.000169383 0.000003857 0.000184147 3 6 -0.000097704 0.000012787 0.000118724 4 6 -0.000059330 0.000016741 0.000065698 5 6 -0.000022578 0.000018810 0.000023690 6 6 -0.000072028 0.000020771 0.000069834 7 1 -0.000019461 -0.000002203 0.000015229 8 1 -0.000022251 -0.000005410 0.000018966 9 1 0.000005542 0.000008580 -0.000001012 10 1 -0.000004015 0.000003425 0.000003686 11 6 -0.000061754 0.000021300 0.000063672 12 6 -0.000074776 0.000013554 0.000091730 13 1 -0.000009948 -0.000000558 0.000009673 14 1 0.000002927 0.000001044 0.000006659 15 1 -0.000006841 -0.000000186 0.000009265 16 1 -0.000002387 0.000003921 0.000002935 17 16 0.000489690 -0.000053779 -0.000487967 18 8 0.000373472 -0.000076659 -0.000288435 19 8 -0.000095942 0.000020868 -0.000068036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489690 RMS 0.000125954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022924822 at pt 286 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.03773 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314935 -0.392390 1.990380 2 6 0 -0.216262 0.784709 1.607400 3 6 0 -1.317878 0.868179 0.632713 4 6 0 -1.846337 -0.414550 0.095872 5 6 0 -1.199243 -1.655259 0.557997 6 6 0 -0.186719 -1.648598 1.445949 7 1 0 1.131723 -0.449178 2.709832 8 1 0 0.148537 1.730124 2.010057 9 1 0 -1.581378 -2.586105 0.136915 10 1 0 0.289690 -2.567069 1.785332 11 6 0 -2.868433 -0.471834 -0.774176 12 6 0 -1.798901 2.065870 0.259314 13 1 0 -1.425388 3.002534 0.644816 14 1 0 -2.603278 2.193785 -0.449906 15 1 0 -3.386906 0.398192 -1.149446 16 1 0 -3.255570 -1.397898 -1.173781 17 16 0 1.743298 0.366078 -1.212595 18 8 0 1.223539 -0.751881 -1.889744 19 8 0 2.806202 0.647804 -0.333797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346999 0.000000 3 C 2.469488 1.473275 0.000000 4 C 2.874152 2.525883 1.487569 0.000000 5 C 2.437067 2.832127 2.527331 1.473652 0.000000 6 C 1.458123 2.438837 2.876637 2.469801 1.346739 7 H 1.089944 2.134221 3.471368 3.962679 3.393881 8 H 2.129118 1.090422 2.188698 3.499036 3.922475 9 H 3.441470 3.922786 3.499618 2.188044 1.090784 10 H 2.184471 3.394417 3.964056 3.471343 2.134167 11 C 4.216979 3.779526 2.485798 1.343482 2.441593 12 C 3.675314 2.442018 1.343604 2.486251 3.780953 13 H 4.045340 2.703202 2.137095 3.486402 4.664088 14 H 4.599919 3.451933 2.140455 2.770242 4.219280 15 H 4.918044 4.219310 2.770895 2.141196 3.452230 16 H 4.875599 4.662203 3.486141 2.136570 2.700699 17 S 3.588112 3.459407 3.609441 3.899608 3.984890 18 O 4.001270 4.082175 3.930163 3.671593 3.560534 19 O 3.562333 3.594757 4.241550 4.791589 4.705634 6 7 8 9 10 6 C 0.000000 7 H 2.185017 0.000000 8 H 3.441858 2.491124 0.000000 9 H 2.130155 4.306654 5.013093 0.000000 10 H 1.088914 2.459509 4.305380 2.493699 0.000000 11 C 3.674958 5.304721 4.658614 2.637563 4.573273 12 C 4.219539 4.573736 2.640140 4.658666 5.306135 13 H 4.879462 4.766280 2.441342 5.613838 5.938245 14 H 4.919139 5.560524 3.720065 4.923005 6.002606 15 H 4.600720 6.002505 4.925024 3.717618 5.560850 16 H 4.042732 5.935559 5.613314 2.435710 4.763631 17 S 3.853795 4.052666 3.845695 4.646507 4.438907 18 O 3.730921 4.610440 4.745991 3.916539 4.203947 19 O 4.171155 3.642929 3.705166 5.470886 4.599887 11 12 13 14 15 11 C 0.000000 12 C 2.941418 0.000000 13 H 4.020840 1.079566 0.000000 14 H 2.698330 1.079990 1.799977 0.000000 15 H 1.080087 2.699540 3.721496 2.080285 0.000000 16 H 1.080349 4.021608 5.101046 3.721514 1.801049 17 S 4.707692 4.195590 4.521221 4.776497 5.130693 18 O 4.250547 4.657608 5.247517 5.039306 4.809045 19 O 5.800776 4.854860 4.940525 5.627256 6.251574 16 17 18 19 16 H 0.000000 17 S 5.301113 0.000000 18 O 4.581742 1.406596 0.000000 19 O 6.452562 1.407630 2.623912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754998 0.6915047 0.6756543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4444995273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 0.000023 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132555514616E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141892 -0.000005755 0.000147278 2 6 -0.000159002 0.000004855 0.000171966 3 6 -0.000090843 0.000013576 0.000111370 4 6 -0.000053040 0.000017296 0.000059903 5 6 -0.000014183 0.000020752 0.000015736 6 6 -0.000060477 0.000023953 0.000058843 7 1 -0.000018568 -0.000002250 0.000013542 8 1 -0.000021709 -0.000006234 0.000017355 9 1 0.000006526 0.000009790 -0.000001146 10 1 -0.000002959 0.000004174 0.000002646 11 6 -0.000058248 0.000021541 0.000060421 12 6 -0.000071106 0.000014682 0.000087146 13 1 -0.000009708 -0.000000671 0.000009076 14 1 0.000003181 0.000001114 0.000006799 15 1 -0.000006385 -0.000000745 0.000009315 16 1 -0.000002076 0.000004181 0.000002797 17 16 0.000437916 -0.000066307 -0.000435738 18 8 0.000358331 -0.000072260 -0.000267512 19 8 -0.000095757 0.000018308 -0.000069799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437916 RMS 0.000115525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024624282 at pt 286 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.34093 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305730 -0.391996 2.000545 2 6 0 -0.226831 0.785062 1.619433 3 6 0 -1.324208 0.869112 0.640038 4 6 0 -1.849979 -0.413265 0.099719 5 6 0 -1.200301 -1.653813 0.558587 6 6 0 -0.190527 -1.647559 1.449656 7 1 0 1.119709 -0.449266 2.723086 8 1 0 0.134156 1.730043 2.026479 9 1 0 -1.578489 -2.584146 0.132857 10 1 0 0.287559 -2.565932 1.786971 11 6 0 -2.872353 -0.470368 -0.770013 12 6 0 -1.803708 2.066993 0.265307 13 1 0 -1.432140 3.003407 0.653313 14 1 0 -2.604676 2.195350 -0.447668 15 1 0 -3.393098 0.399545 -1.142380 16 1 0 -3.257676 -1.396151 -1.171997 17 16 0 1.752675 0.363997 -1.224587 18 8 0 1.241352 -0.756422 -1.903986 19 8 0 2.804811 0.649938 -0.334414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.469427 1.473267 0.000000 4 C 2.874139 2.525891 1.487571 0.000000 5 C 2.437120 2.832163 2.527278 1.473636 0.000000 6 C 1.458145 2.438808 2.876516 2.469736 1.346732 7 H 1.089912 2.134195 3.471303 3.962625 3.393882 8 H 2.129121 1.090407 2.188663 3.498994 3.922494 9 H 3.441520 3.922811 3.499554 2.188042 1.090776 10 H 2.184478 3.394382 3.963934 3.471292 2.134154 11 C 4.216912 3.779463 2.485800 1.343482 2.441614 12 C 3.675243 2.442037 1.343601 2.486210 3.780808 13 H 4.045242 2.703185 2.137063 3.486359 4.663948 14 H 4.599844 3.451950 2.140469 2.770211 4.219108 15 H 4.917910 4.219180 2.770887 2.141188 3.452235 16 H 4.875573 4.662166 3.486142 2.136572 2.700760 17 S 3.614783 3.490586 3.633068 3.916253 3.996415 18 O 4.031570 4.116578 3.961884 3.699854 3.582073 19 O 3.575341 3.609243 4.248105 4.794366 4.705915 6 7 8 9 10 6 C 0.000000 7 H 2.185005 0.000000 8 H 3.441850 2.491177 0.000000 9 H 2.130163 4.306655 5.013101 0.000000 10 H 1.088925 2.459483 4.305380 2.493705 0.000000 11 C 3.674901 5.304597 4.658462 2.637672 4.573249 12 C 4.219352 4.573687 2.640186 4.658472 5.305927 13 H 4.879267 4.766219 2.441377 5.613647 5.938020 14 H 4.918933 5.560460 3.720096 4.922768 6.002369 15 H 4.600625 6.002311 4.924775 3.717720 5.560790 16 H 4.042731 5.935467 5.613186 2.435907 4.763672 17 S 3.869621 4.079972 3.880092 4.650899 4.449779 18 O 3.753841 4.638851 4.780894 3.929480 4.219859 19 O 4.175338 3.660072 3.724626 5.467263 4.602027 11 12 13 14 15 11 C 0.000000 12 C 2.941443 0.000000 13 H 4.020843 1.079575 0.000000 14 H 2.698445 1.079980 1.799987 0.000000 15 H 1.080083 2.699653 3.721554 2.080661 0.000000 16 H 1.080343 4.021596 5.101024 3.721551 1.801039 17 S 4.721619 4.215192 4.542690 4.789986 5.146552 18 O 4.276715 4.685072 5.274813 5.062188 4.836779 19 O 5.803019 4.858618 4.946329 5.627048 6.255365 16 17 18 19 16 H 0.000000 17 S 5.310792 0.000000 18 O 4.602860 1.406546 0.000000 19 O 6.453044 1.407537 2.624082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713866 0.6869553 0.6709222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0824317899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 0.000022 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133133874019E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130558 -0.000004834 0.000132821 2 6 -0.000148219 0.000005500 0.000159456 3 6 -0.000084200 0.000014051 0.000103987 4 6 -0.000047383 0.000017564 0.000054465 5 6 -0.000007310 0.000022469 0.000008850 6 6 -0.000049863 0.000026776 0.000048765 7 1 -0.000017574 -0.000002308 0.000011850 8 1 -0.000021033 -0.000007078 0.000015660 9 1 0.000007272 0.000010939 -0.000001133 10 1 -0.000002053 0.000004932 0.000001716 11 6 -0.000054941 0.000021631 0.000057172 12 6 -0.000067699 0.000015617 0.000082700 13 1 -0.000009446 -0.000000804 0.000008467 14 1 0.000003298 0.000001185 0.000006927 15 1 -0.000005848 -0.000001354 0.000009320 16 1 -0.000001821 0.000004426 0.000002680 17 16 0.000386896 -0.000078835 -0.000386784 18 8 0.000344407 -0.000065952 -0.000246241 19 8 -0.000093924 0.000016075 -0.000070677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386896 RMS 0.000105577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026550892 at pt 286 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.64414 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296639 -0.391463 2.010541 2 6 0 -0.237500 0.785526 1.631519 3 6 0 -1.330610 0.870184 0.647425 4 6 0 -1.853547 -0.411824 0.103488 5 6 0 -1.200955 -1.652152 0.558755 6 6 0 -0.193923 -1.646316 1.452914 7 1 0 1.107767 -0.449238 2.736195 8 1 0 0.119449 1.730030 2.043169 9 1 0 -1.574978 -2.581922 0.128163 10 1 0 0.286066 -2.564551 1.787929 11 6 0 -2.876359 -0.468785 -0.765734 12 6 0 -1.808675 2.068258 0.271491 13 1 0 -1.439150 3.004407 0.662102 14 1 0 -2.606201 2.197071 -0.445235 15 1 0 -3.399628 0.400966 -1.134919 16 1 0 -3.259767 -1.394277 -1.170198 17 16 0 1.761619 0.361564 -1.236099 18 8 0 1.259776 -0.761292 -1.918456 19 8 0 2.803218 0.652117 -0.335225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.469368 1.473260 0.000000 4 C 2.874120 2.525892 1.487574 0.000000 5 C 2.437172 2.832197 2.527222 1.473621 0.000000 6 C 1.458168 2.438781 2.876394 2.469670 1.346725 7 H 1.089881 2.134173 3.471241 3.962566 3.393883 8 H 2.129130 1.090393 2.188631 3.498945 3.922513 9 H 3.441571 3.922834 3.499484 2.188044 1.090768 10 H 2.184486 3.394348 3.963811 3.471242 2.134144 11 C 4.216824 3.779378 2.485800 1.343480 2.441641 12 C 3.675169 2.442062 1.343597 2.486170 3.780647 13 H 4.045144 2.703177 2.137032 3.486318 4.663793 14 H 4.599764 3.451972 2.140483 2.770184 4.218913 15 H 4.917749 4.219018 2.770876 2.141179 3.452244 16 H 4.875527 4.662109 3.486142 2.136574 2.700831 17 S 3.640589 3.521285 3.656260 3.932181 4.006669 18 O 4.062195 4.151723 3.994441 3.728695 3.603526 19 O 3.588121 3.623788 4.254607 4.796863 4.705555 6 7 8 9 10 6 C 0.000000 7 H 2.184995 0.000000 8 H 3.441848 2.491238 0.000000 9 H 2.130173 4.306657 5.013109 0.000000 10 H 1.088936 2.459461 4.305385 2.493714 0.000000 11 C 3.674839 5.304447 4.658282 2.637801 4.573223 12 C 4.219151 4.573640 2.640246 4.658254 5.305699 13 H 4.879057 4.766164 2.441437 5.613432 5.937774 14 H 4.918707 5.560396 3.720141 4.922497 6.002106 15 H 4.600520 6.002081 4.924486 3.717842 5.560726 16 H 4.042727 5.935349 5.613032 2.436136 4.763716 17 S 3.884137 4.106585 3.914463 4.653837 4.459165 18 O 3.776592 4.667576 4.816794 3.941975 4.235227 19 O 4.178886 3.677112 3.744498 5.462813 4.603345 11 12 13 14 15 11 C 0.000000 12 C 2.941491 0.000000 13 H 4.020864 1.079584 0.000000 14 H 2.698610 1.079971 1.799998 0.000000 15 H 1.080081 2.699812 3.721648 2.081150 0.000000 16 H 1.080337 4.021602 5.101019 3.721626 1.801028 17 S 4.735142 4.234693 4.564286 4.803374 5.162389 18 O 4.303713 4.713556 5.303204 5.086066 4.865678 19 O 5.805114 4.862418 4.952334 5.626792 6.259224 16 17 18 19 16 H 0.000000 17 S 5.319929 0.000000 18 O 4.624589 1.406508 0.000000 19 O 6.453270 1.407452 2.624226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674895 0.6824886 0.6662708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7268661628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000440 0.000111 0.000496 Rot= 1.000000 -0.000064 0.000020 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133666260778E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119394 -0.000004043 0.000118418 2 6 -0.000137200 0.000005807 0.000146892 3 6 -0.000077863 0.000014225 0.000096679 4 6 -0.000042312 0.000017564 0.000049371 5 6 -0.000001824 0.000023971 0.000002886 6 6 -0.000040173 0.000029242 0.000039620 7 1 -0.000016496 -0.000002369 0.000010192 8 1 -0.000020251 -0.000007926 0.000013925 9 1 0.000007809 0.000012013 -0.000001019 10 1 -0.000001287 0.000005695 0.000000879 11 6 -0.000051811 0.000021588 0.000053939 12 6 -0.000064546 0.000016358 0.000078415 13 1 -0.000009183 -0.000000954 0.000007876 14 1 0.000003286 0.000001259 0.000007005 15 1 -0.000005251 -0.000002014 0.000009297 16 1 -0.000001605 0.000004659 0.000002576 17 16 0.000337377 -0.000091461 -0.000341971 18 8 0.000331443 -0.000057693 -0.000224326 19 8 -0.000090718 0.000014079 -0.000070657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341971 RMS 0.000096232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028860660 at pt 286 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.94734 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287705 -0.390791 2.020307 2 6 0 -0.248234 0.786100 1.643607 3 6 0 -1.337085 0.871398 0.654865 4 6 0 -1.857053 -0.410224 0.107179 5 6 0 -1.201224 -1.650269 0.558505 6 6 0 -0.196896 -1.644862 1.455694 7 1 0 1.095968 -0.449095 2.749062 8 1 0 0.104471 1.730082 2.060055 9 1 0 -1.570889 -2.579422 0.122865 10 1 0 0.285220 -2.562917 1.788179 11 6 0 -2.880465 -0.467084 -0.761340 12 6 0 -1.813828 2.069664 0.277886 13 1 0 -1.446439 3.005536 0.671195 14 1 0 -2.607910 2.198951 -0.442555 15 1 0 -3.406503 0.402454 -1.127068 16 1 0 -3.261863 -1.392271 -1.168379 17 16 0 1.770092 0.358767 -1.247083 18 8 0 1.278850 -0.766492 -1.933134 19 8 0 2.801446 0.654346 -0.336235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.469310 1.473256 0.000000 4 C 2.874095 2.525886 1.487576 0.000000 5 C 2.437223 2.832230 2.527162 1.473607 0.000000 6 C 1.458191 2.438754 2.876269 2.469604 1.346718 7 H 1.089851 2.134155 3.471184 3.962499 3.393884 8 H 2.129145 1.090382 2.188603 3.498887 3.922533 9 H 3.441622 3.922857 3.499406 2.188048 1.090761 10 H 2.184495 3.394317 3.963684 3.471193 2.134137 11 C 4.216714 3.779269 2.485798 1.343476 2.441673 12 C 3.675092 2.442092 1.343591 2.486132 3.780467 13 H 4.045045 2.703179 2.137001 3.486279 4.663620 14 H 4.599678 3.451998 2.140496 2.770161 4.218695 15 H 4.917557 4.218824 2.770862 2.141169 3.452258 16 H 4.875460 4.662030 3.486142 2.136576 2.700913 17 S 3.665399 3.551387 3.678960 3.947348 4.015606 18 O 4.093069 4.187553 4.027845 3.758150 3.624927 19 O 3.600624 3.638362 4.261083 4.799119 4.704591 6 7 8 9 10 6 C 0.000000 7 H 2.184985 0.000000 8 H 3.441849 2.491307 0.000000 9 H 2.130185 4.306661 5.013119 0.000000 10 H 1.088948 2.459442 4.305395 2.493729 0.000000 11 C 3.674771 5.304269 4.658073 2.637950 4.573196 12 C 4.218934 4.573595 2.640324 4.658009 5.305449 13 H 4.878832 4.766114 2.441523 5.613191 5.937505 14 H 4.918459 5.560332 3.720202 4.922191 6.001814 15 H 4.600406 6.001814 4.924153 3.717984 5.560657 16 H 4.042720 5.935202 5.612850 2.436398 4.763764 17 S 3.897253 4.132344 3.948666 4.655305 4.466979 18 O 3.799147 4.696504 4.853618 3.954094 4.250014 19 O 4.181797 3.693954 3.764716 5.457595 4.603836 11 12 13 14 15 11 C 0.000000 12 C 2.941563 0.000000 13 H 4.020905 1.079594 0.000000 14 H 2.698825 1.079962 1.800010 0.000000 15 H 1.080079 2.700018 3.721778 2.081756 0.000000 16 H 1.080332 4.021627 5.101030 3.721741 1.801019 17 S 4.748227 4.254079 4.585984 4.816684 5.178170 18 O 4.331588 4.743105 5.332722 5.111026 4.895785 19 O 5.807102 4.866315 4.958581 5.626565 6.263185 16 17 18 19 16 H 0.000000 17 S 5.328499 0.000000 18 O 4.646991 1.406482 0.000000 19 O 6.453280 1.407374 2.624341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638300 0.6781047 0.6617043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3781940121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 0.000018 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134155042861E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108560 -0.000003326 0.000104294 2 6 -0.000126147 0.000005771 0.000134526 3 6 -0.000071870 0.000014119 0.000089528 4 6 -0.000037788 0.000017307 0.000044617 5 6 0.000002421 0.000025286 -0.000002274 6 6 -0.000031368 0.000031353 0.000031379 7 1 -0.000015350 -0.000002423 0.000008608 8 1 -0.000019382 -0.000008767 0.000012197 9 1 0.000008146 0.000012999 -0.000000825 10 1 -0.000000661 0.000006462 0.000000134 11 6 -0.000048835 0.000021421 0.000050739 12 6 -0.000061668 0.000016919 0.000074339 13 1 -0.000008913 -0.000001125 0.000007294 14 1 0.000003150 0.000001334 0.000007040 15 1 -0.000004594 -0.000002714 0.000009250 16 1 -0.000001426 0.000004878 0.000002479 17 16 0.000290185 -0.000104257 -0.000301887 18 8 0.000319162 -0.000047532 -0.000201608 19 8 -0.000086500 0.000012295 -0.000069829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319162 RMS 0.000087607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031808438 at pt 286 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.25053 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278972 -0.389978 2.029775 2 6 0 -0.259000 0.786782 1.655645 3 6 0 -1.343640 0.872753 0.662347 4 6 0 -1.860511 -0.408463 0.110787 5 6 0 -1.201126 -1.648157 0.557838 6 6 0 -0.199435 -1.643192 1.457965 7 1 0 1.084390 -0.448836 2.761588 8 1 0 0.089277 1.730192 2.077061 9 1 0 -1.566269 -2.576636 0.116996 10 1 0 0.285031 -2.561020 1.787689 11 6 0 -2.884682 -0.465264 -0.756833 12 6 0 -1.819200 2.071211 0.284514 13 1 0 -1.454032 3.006791 0.680609 14 1 0 -2.609868 2.200991 -0.439572 15 1 0 -3.413724 0.404007 -1.118838 16 1 0 -3.263983 -1.390132 -1.166537 17 16 0 1.778067 0.355593 -1.257507 18 8 0 1.298597 -0.772018 -1.947976 19 8 0 2.799520 0.656634 -0.337445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469254 1.473253 0.000000 4 C 2.874064 2.525873 1.487578 0.000000 5 C 2.437273 2.832262 2.527096 1.473596 0.000000 6 C 1.458213 2.438729 2.876141 2.469538 1.346713 7 H 1.089822 2.134141 3.471129 3.962425 3.393886 8 H 2.129165 1.090372 2.188578 3.498822 3.922553 9 H 3.441673 3.922878 3.499322 2.188057 1.090755 10 H 2.184506 3.394287 3.963554 3.471146 2.134131 11 C 4.216581 3.779137 2.485794 1.343472 2.441712 12 C 3.675012 2.442127 1.343584 2.486096 3.780267 13 H 4.044946 2.703190 2.136970 3.486242 4.663430 14 H 4.599586 3.452029 2.140509 2.770141 4.218450 15 H 4.917335 4.218597 2.770847 2.141158 3.452276 16 H 4.875371 4.661930 3.486141 2.136578 2.701005 17 S 3.689090 3.580784 3.701128 3.961725 4.023193 18 O 4.124087 4.223985 4.062078 3.788225 3.646277 19 O 3.612795 3.652928 4.267559 4.801170 4.703058 6 7 8 9 10 6 C 0.000000 7 H 2.184977 0.000000 8 H 3.441854 2.491383 0.000000 9 H 2.130199 4.306668 5.013129 0.000000 10 H 1.088960 2.459425 4.305410 2.493747 0.000000 11 C 3.674696 5.304063 4.657834 2.638120 4.573168 12 C 4.218699 4.573551 2.640418 4.657738 5.305176 13 H 4.878590 4.766069 2.441636 5.612924 5.937212 14 H 4.918189 5.560265 3.720280 4.921848 6.001491 15 H 4.600282 6.001506 4.923775 3.718146 5.560583 16 H 4.042710 5.935027 5.612638 2.436695 4.763815 17 S 3.908892 4.157092 3.982572 4.655299 4.473143 18 O 3.821449 4.725497 4.891262 3.965881 4.264157 19 O 4.184068 3.710490 3.785206 5.451666 4.603493 11 12 13 14 15 11 C 0.000000 12 C 2.941660 0.000000 13 H 4.020967 1.079606 0.000000 14 H 2.699092 1.079953 1.800022 0.000000 15 H 1.080077 2.700273 3.721947 2.082484 0.000000 16 H 1.080327 4.021672 5.101060 3.721896 1.801009 17 S 4.760852 4.273349 4.607778 4.829957 5.193869 18 O 4.360360 4.773744 5.363379 5.137136 4.927117 19 O 5.809018 4.870363 4.965116 5.626450 6.267280 16 17 18 19 16 H 0.000000 17 S 5.336488 0.000000 18 O 4.670102 1.406466 0.000000 19 O 6.453116 1.407304 2.624428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604301 0.6738041 0.6572268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0369124026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1_IRC.chk" B after Tr= -0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 0.000015 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134602816297E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098194 -0.000002634 0.000090644 2 6 -0.000115187 0.000005402 0.000122557 3 6 -0.000066284 0.000013757 0.000082609 4 6 -0.000033765 0.000016816 0.000040190 5 6 0.000005548 0.000026423 -0.000006736 6 6 -0.000023440 0.000033115 0.000024046 7 1 -0.000014156 -0.000002464 0.000007127 8 1 -0.000018445 -0.000009586 0.000010510 9 1 0.000008309 0.000013883 -0.000000588 10 1 -0.000000168 0.000007232 -0.000000529 11 6 -0.000045996 0.000021142 0.000047590 12 6 -0.000059056 0.000017295 0.000070498 13 1 -0.000008648 -0.000001315 0.000006740 14 1 0.000002895 0.000001412 0.000007017 15 1 -0.000003888 -0.000003450 0.000009187 16 1 -0.000001274 0.000005085 0.000002385 17 16 0.000246139 -0.000117078 -0.000266830 18 8 0.000307242 -0.000035704 -0.000178097 19 8 -0.000081631 0.000010668 -0.000068320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307242 RMS 0.000079800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035700123 at pt 382 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.55372 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55372 2 -0.01986 -14.25053 3 -0.01981 -13.94734 4 -0.01975 -13.64414 5 -0.01970 -13.34093 6 -0.01963 -13.03773 7 -0.01957 -12.73452 8 -0.01949 -12.43131 9 -0.01942 -12.12809 10 -0.01933 -11.82488 11 -0.01924 -11.52167 12 -0.01915 -11.21846 13 -0.01905 -10.91525 14 -0.01894 -10.61205 15 -0.01883 -10.30884 16 -0.01871 -10.00564 17 -0.01858 -9.70243 18 -0.01844 -9.39922 19 -0.01829 -9.09601 20 -0.01812 -8.79280 21 -0.01795 -8.48958 22 -0.01775 -8.18636 23 -0.01754 -7.88314 24 -0.01732 -7.57992 25 -0.01707 -7.27670 26 -0.01680 -6.97348 27 -0.01650 -6.67027 28 -0.01618 -6.36706 29 -0.01582 -6.06386 30 -0.01544 -5.76067 31 -0.01501 -5.45747 32 -0.01455 -5.15428 33 -0.01404 -4.85108 34 -0.01349 -4.54788 35 -0.01288 -4.24467 36 -0.01222 -3.94146 37 -0.01150 -3.63824 38 -0.01071 -3.33501 39 -0.00985 -3.03178 40 -0.00891 -2.72856 41 -0.00791 -2.42533 42 -0.00683 -2.12212 43 -0.00569 -1.81891 44 -0.00451 -1.51571 45 -0.00330 -1.21253 46 -0.00213 -0.90937 47 -0.00109 -0.60623 48 -0.00031 -0.30312 49 0.00000 0.00000 50 -0.00040 0.30318 51 -0.00176 0.60633 52 -0.00421 0.90952 53 -0.00771 1.21272 54 -0.01202 1.51592 55 -0.01678 1.81911 56 -0.02155 2.12222 57 -0.02596 2.42517 58 -0.02969 2.72773 59 -0.03265 3.02984 60 -0.03490 3.33186 61 -0.03654 3.63360 62 -0.03770 3.93479 63 -0.03853 4.23641 64 -0.03914 4.53847 65 -0.03957 4.84033 66 -0.03989 5.14201 67 -0.04012 5.44389 68 -0.04028 5.74620 69 -0.04040 6.04889 70 -0.04048 6.35150 71 -0.04052 6.65039 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278972 -0.389978 2.029775 2 6 0 -0.259000 0.786782 1.655645 3 6 0 -1.343640 0.872753 0.662347 4 6 0 -1.860511 -0.408463 0.110787 5 6 0 -1.201126 -1.648157 0.557838 6 6 0 -0.199435 -1.643192 1.457965 7 1 0 1.084390 -0.448836 2.761588 8 1 0 0.089277 1.730192 2.077061 9 1 0 -1.566269 -2.576636 0.116996 10 1 0 0.285031 -2.561020 1.787689 11 6 0 -2.884682 -0.465264 -0.756833 12 6 0 -1.819200 2.071211 0.284514 13 1 0 -1.454032 3.006791 0.680609 14 1 0 -2.609868 2.200991 -0.439572 15 1 0 -3.413724 0.404007 -1.118838 16 1 0 -3.263983 -1.390132 -1.166537 17 16 0 1.778067 0.355593 -1.257507 18 8 0 1.298597 -0.772018 -1.947976 19 8 0 2.799520 0.656634 -0.337445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469254 1.473253 0.000000 4 C 2.874064 2.525873 1.487578 0.000000 5 C 2.437273 2.832262 2.527096 1.473596 0.000000 6 C 1.458213 2.438729 2.876141 2.469538 1.346713 7 H 1.089822 2.134141 3.471129 3.962425 3.393886 8 H 2.129165 1.090372 2.188578 3.498822 3.922553 9 H 3.441673 3.922878 3.499322 2.188057 1.090755 10 H 2.184506 3.394287 3.963554 3.471146 2.134131 11 C 4.216581 3.779137 2.485794 1.343472 2.441712 12 C 3.675012 2.442127 1.343584 2.486096 3.780267 13 H 4.044946 2.703190 2.136970 3.486242 4.663430 14 H 4.599586 3.452029 2.140509 2.770141 4.218450 15 H 4.917335 4.218597 2.770847 2.141158 3.452276 16 H 4.875371 4.661930 3.486141 2.136578 2.701005 17 S 3.689090 3.580784 3.701128 3.961725 4.023193 18 O 4.124087 4.223985 4.062078 3.788225 3.646277 19 O 3.612795 3.652928 4.267559 4.801170 4.703058 6 7 8 9 10 6 C 0.000000 7 H 2.184977 0.000000 8 H 3.441854 2.491383 0.000000 9 H 2.130199 4.306668 5.013129 0.000000 10 H 1.088960 2.459425 4.305410 2.493747 0.000000 11 C 3.674696 5.304063 4.657834 2.638120 4.573168 12 C 4.218699 4.573551 2.640418 4.657738 5.305176 13 H 4.878590 4.766069 2.441636 5.612924 5.937212 14 H 4.918189 5.560265 3.720280 4.921848 6.001491 15 H 4.600282 6.001506 4.923775 3.718146 5.560583 16 H 4.042710 5.935027 5.612638 2.436695 4.763815 17 S 3.908892 4.157092 3.982572 4.655299 4.473143 18 O 3.821449 4.725497 4.891262 3.965881 4.264157 19 O 4.184068 3.710490 3.785206 5.451666 4.603493 11 12 13 14 15 11 C 0.000000 12 C 2.941660 0.000000 13 H 4.020967 1.079606 0.000000 14 H 2.699092 1.079953 1.800022 0.000000 15 H 1.080077 2.700273 3.721947 2.082484 0.000000 16 H 1.080327 4.021672 5.101060 3.721896 1.801009 17 S 4.760852 4.273349 4.607778 4.829957 5.193869 18 O 4.360360 4.773744 5.363379 5.137136 4.927117 19 O 5.809018 4.870363 4.965116 5.626450 6.267280 16 17 18 19 16 H 0.000000 17 S 5.336488 0.000000 18 O 4.670102 1.406466 0.000000 19 O 6.453116 1.407304 2.624428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604301 0.6738041 0.6572268 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122172 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195167 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.939053 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.954157 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150290 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157366 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849236 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844237 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846345 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848653 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.349392 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.374979 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842380 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840902 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843014 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841784 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855458 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.568623 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.576790 Mulliken charges: 1 1 C -0.122172 2 C -0.195167 3 C 0.060947 4 C 0.045843 5 C -0.150290 6 C -0.157366 7 H 0.150764 8 H 0.155763 9 H 0.153655 10 H 0.151347 11 C -0.349392 12 C -0.374979 13 H 0.157620 14 H 0.159098 15 H 0.156986 16 H 0.158216 17 S 1.144542 18 O -0.568623 19 O -0.576790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028591 2 C -0.039404 3 C 0.060947 4 C 0.045843 5 C 0.003365 6 C -0.006020 11 C -0.034190 12 C -0.058261 17 S 1.144542 18 O -0.568623 19 O -0.576790 APT charges: 1 1 C -0.122172 2 C -0.195167 3 C 0.060947 4 C 0.045843 5 C -0.150290 6 C -0.157366 7 H 0.150764 8 H 0.155763 9 H 0.153655 10 H 0.151347 11 C -0.349392 12 C -0.374979 13 H 0.157620 14 H 0.159098 15 H 0.156986 16 H 0.158216 17 S 1.144542 18 O -0.568623 19 O -0.576790 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028591 2 C -0.039404 3 C 0.060947 4 C 0.045843 5 C 0.003365 6 C -0.006020 11 C -0.034190 12 C -0.058261 17 S 1.144542 18 O -0.568623 19 O -0.576790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0532 Y= 0.8416 Z= -0.3466 Tot= 1.3920 N-N= 3.270369124026D+02 E-N=-5.827058536212D+02 KE=-3.416341198776D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.870 4.333 93.113 49.892 11.138 61.114 This type of calculation cannot be archived. AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 3 minutes 31.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 16:46:09 2018.