Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8888. 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 17-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.1214 -1.59888 1.18587 C 0.67983 -1.55408 0.05273 C 1.56008 -0.37643 -0.17971 C 1.0518 0.91375 0.35986 C -0.20511 0.82168 1.13166 C -0.57178 -0.37603 1.72971 H -0.51517 -2.53933 1.5583 H 0.88471 -2.45332 -0.53109 C 2.7309 -0.51386 -0.81652 C 1.6763 2.08662 0.17624 H -0.62272 1.76222 1.4961 H -1.30577 -0.3881 2.53809 S -1.39808 0.37218 -0.78889 O -2.75926 0.48605 -0.36675 O -0.65236 -0.83825 -1.16842 H 2.59739 2.19418 -0.37595 H 1.31483 3.02144 0.57663 H 3.41774 0.30369 -0.98626 H 3.08747 -1.45473 -1.21126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121401 -1.598884 1.185872 2 6 0 0.679826 -1.554079 0.052731 3 6 0 1.560076 -0.376434 -0.179705 4 6 0 1.051802 0.913751 0.359856 5 6 0 -0.205112 0.821676 1.131659 6 6 0 -0.571778 -0.376032 1.729705 7 1 0 -0.515168 -2.539326 1.558297 8 1 0 0.884711 -2.453322 -0.531085 9 6 0 2.730902 -0.513856 -0.816521 10 6 0 1.676299 2.086623 0.176241 11 1 0 -0.622718 1.762220 1.496102 12 1 0 -1.305774 -0.388102 2.538094 13 16 0 -1.398076 0.372182 -0.788889 14 8 0 -2.759261 0.486051 -0.366748 15 8 0 -0.652358 -0.838245 -1.168424 16 1 0 2.597389 2.194178 -0.375949 17 1 0 1.314831 3.021441 0.576632 18 1 0 3.417743 0.303688 -0.986256 19 1 0 3.087472 -1.454725 -1.211260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388517 0.000000 3 C 2.487278 1.488528 0.000000 4 C 2.893448 2.514533 1.487967 0.000000 5 C 2.422614 2.755252 2.504203 1.477833 0.000000 6 C 1.412077 2.401364 2.861931 2.485164 1.388023 7 H 1.085442 2.159966 3.464880 3.976858 3.402130 8 H 2.165702 1.091539 2.212024 3.486958 3.831194 9 C 3.649999 2.458572 1.339870 2.498260 3.768186 10 C 4.223037 3.776629 2.491356 1.341395 2.460208 11 H 3.412416 3.844188 3.485220 2.194304 1.091713 12 H 2.167311 3.388088 3.949641 3.463771 2.157100 13 S 3.068335 2.955754 3.111622 2.759495 2.305149 14 O 3.703497 4.020623 4.408575 3.903214 2.980192 15 O 2.530454 1.943798 2.466921 2.882584 2.871541 16 H 4.921222 4.232050 2.778952 2.137695 3.465639 17 H 4.876611 4.648988 3.489663 2.135072 2.730796 18 H 4.567654 3.467994 2.136356 2.789601 4.228351 19 H 4.007978 2.721085 2.135358 3.496003 4.638144 6 7 8 9 10 6 C 0.000000 7 H 2.170812 0.000000 8 H 3.398186 2.516461 0.000000 9 C 4.172524 4.503250 2.692847 0.000000 10 C 3.678555 5.302076 4.662405 2.976618 0.000000 11 H 2.151578 4.303340 4.914532 4.666424 2.670721 12 H 1.091965 2.492554 4.299211 5.250144 4.538213 13 S 2.754253 3.842615 3.641573 4.223066 3.650009 14 O 3.150140 4.230208 4.684597 5.598571 4.746668 15 O 2.935862 3.216754 2.318891 3.416945 3.973112 16 H 4.591664 5.986266 4.955461 2.746885 1.079300 17 H 4.053603 5.935882 5.602238 4.055177 1.079285 18 H 4.873884 5.479532 3.771543 1.081175 2.750070 19 H 4.816946 4.671811 2.512367 1.080831 4.056811 11 12 13 14 15 11 H 0.000000 12 H 2.485196 0.000000 13 S 2.784703 3.413996 0.000000 14 O 3.108639 3.363759 1.429683 0.000000 15 O 3.723304 3.790496 1.471488 2.614476 0.000000 16 H 3.749700 5.513121 4.410661 5.622409 4.514915 17 H 2.486998 4.726509 4.030271 4.890439 4.670356 18 H 4.961325 5.933905 4.820348 6.210670 4.231184 19 H 5.607500 5.873325 4.861700 6.218046 3.790542 16 17 18 19 16 H 0.000000 17 H 1.799091 0.000000 18 H 2.149281 3.775055 0.000000 19 H 3.775238 5.135648 1.803253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588542 0.9422011 0.8589870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7621343901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061670499E-02 A.U. after 20 cycles NFock= 19 Conv=0.93D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-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=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.54D-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=5.97D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-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 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58615 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45718 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13079 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353746 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877165 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008063 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900558 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349664 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996860 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.827421 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854867 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.327597 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400782 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.828597 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853440 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.810144 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.628678 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.624163 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838103 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838675 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839670 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841808 Mulliken charges: 1 1 C -0.353746 2 C 0.122835 3 C -0.008063 4 C 0.099442 5 C -0.349664 6 C 0.003140 7 H 0.172579 8 H 0.145133 9 C -0.327597 10 C -0.400782 11 H 0.171403 12 H 0.146560 13 S 1.189856 14 O -0.628678 15 O -0.624163 16 H 0.161897 17 H 0.161325 18 H 0.160330 19 H 0.158192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181168 2 C 0.267968 3 C -0.008063 4 C 0.099442 5 C -0.178260 6 C 0.149700 9 C -0.009075 10 C -0.077560 13 S 1.189856 14 O -0.628678 15 O -0.624163 APT charges: 1 1 C -0.353746 2 C 0.122835 3 C -0.008063 4 C 0.099442 5 C -0.349664 6 C 0.003140 7 H 0.172579 8 H 0.145133 9 C -0.327597 10 C -0.400782 11 H 0.171403 12 H 0.146560 13 S 1.189856 14 O -0.628678 15 O -0.624163 16 H 0.161897 17 H 0.161325 18 H 0.160330 19 H 0.158192 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.181168 2 C 0.267968 3 C -0.008063 4 C 0.099442 5 C -0.178260 6 C 0.149700 9 C -0.009075 10 C -0.077560 13 S 1.189856 14 O -0.628678 15 O -0.624163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4723 Y= 0.3398 Z= 0.0816 Tot= 2.4969 N-N= 3.477621343901D+02 E-N=-6.237521125803D+02 KE=-3.449007838438D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.250 -15.567 98.087 -20.930 3.372 65.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006547 -0.000007167 -0.000010342 2 6 0.000007451 -0.000000168 0.000014098 3 6 -0.000005481 0.000000039 -0.000001378 4 6 -0.000004344 -0.000001437 -0.000003601 5 6 -0.000000808 -0.000001153 0.000009618 6 6 -0.000001317 0.000011939 -0.000001215 7 1 -0.000000535 0.000000277 -0.000000165 8 1 -0.000001304 0.000002803 -0.000002042 9 6 0.000000930 -0.000000477 0.000000654 10 6 0.000000595 0.000000485 0.000001424 11 1 0.000000590 -0.000000191 -0.000000231 12 1 -0.000001051 -0.000000108 -0.000000839 13 16 0.000008851 -0.000009656 -0.000002343 14 8 0.000005129 0.000000827 0.000000751 15 8 -0.000015446 0.000004410 -0.000004179 16 1 0.000000193 -0.000000065 -0.000000023 17 1 -0.000000034 0.000000013 -0.000000077 18 1 0.000000081 -0.000000220 0.000000395 19 1 -0.000000046 -0.000000151 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015446 RMS 0.000004707 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 -0.072935 -1.593342 1.205667 2 6 0 0.713233 -1.542269 0.051051 3 6 0 1.611331 -0.372244 -0.163822 4 6 0 1.103193 0.917430 0.376897 5 6 0 -0.163480 0.823721 1.132703 6 6 0 -0.519698 -0.377836 1.746941 7 1 0 -0.450310 -2.538470 1.582382 8 1 0 0.921820 -2.445590 -0.526034 9 6 0 2.783099 -0.512351 -0.797408 10 6 0 1.728878 2.089747 0.195146 11 1 0 -0.576596 1.762553 1.506652 12 1 0 -1.243940 -0.382612 2.564235 13 16 0 -1.341535 0.377001 -0.765166 14 8 0 -2.706255 0.486628 -0.347948 15 8 0 -0.586350 -0.844221 -1.136221 16 1 0 2.651930 2.196953 -0.353576 17 1 0 1.366323 3.024660 0.594207 18 1 0 3.473733 0.303603 -0.961072 19 1 0 3.137558 -1.452856 -1.194947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397786 0.000000 3 C 2.490650 1.490541 0.000000 4 C 2.893806 2.511646 1.487898 0.000000 5 C 2.419859 2.745269 2.502252 1.478000 0.000000 6 C 1.403577 2.398346 2.862225 2.487672 1.395679 7 H 1.085170 2.165923 3.462966 3.976156 3.404235 8 H 2.171325 1.092028 2.214812 3.486845 3.823307 9 C 3.652093 2.462714 1.339440 2.499070 3.767325 10 C 4.222893 3.774101 2.490798 1.341209 2.462286 11 H 3.406802 3.834616 3.483514 2.193689 1.091746 12 H 2.163984 3.389900 3.949048 3.461732 2.161462 13 S 3.061989 2.927777 3.105222 2.751921 2.277999 14 O 3.697887 3.996063 4.406032 3.901652 2.961700 15 O 2.511815 1.893621 2.449107 2.871846 2.847607 16 H 4.921633 4.231318 2.778421 2.137606 3.467178 17 H 4.875580 4.645254 3.489067 2.134684 2.733935 18 H 4.568590 3.471599 2.135630 2.790413 4.228916 19 H 4.011229 2.727244 2.135488 3.496798 4.636552 6 7 8 9 10 6 C 0.000000 7 H 2.168002 0.000000 8 H 3.394112 2.517297 0.000000 9 C 4.171363 4.497054 2.697298 0.000000 10 C 3.681458 5.300347 4.662695 2.977828 0.000000 11 H 2.154587 4.303544 4.907702 4.665987 2.672511 12 H 1.092025 2.498322 4.300716 5.247334 4.534621 13 S 2.748795 3.847757 3.625876 4.219549 3.644604 14 O 3.149109 4.238712 4.668248 5.597587 4.747141 15 O 2.921400 3.206211 2.282825 3.402663 3.967491 16 H 4.593576 5.982981 4.957443 2.748549 1.079173 17 H 4.057443 5.935070 5.601442 4.056389 1.079240 18 H 4.872903 5.472171 3.776187 1.081454 2.751666 19 H 4.815174 4.665288 2.518425 1.080847 4.057928 11 12 13 14 15 11 H 0.000000 12 H 2.483055 0.000000 13 S 2.768762 3.416350 0.000000 14 O 3.098866 3.372647 1.431275 0.000000 15 O 3.712161 3.786672 1.483027 2.624220 0.000000 16 H 3.751338 5.508683 4.407880 5.624535 4.510846 17 H 2.490060 4.722709 4.023740 4.890312 4.666428 18 H 4.962194 5.929175 4.819811 6.213025 4.222849 19 H 5.606464 5.871491 4.857506 6.215236 3.773775 16 17 18 19 16 H 0.000000 17 H 1.798939 0.000000 18 H 2.151554 3.776801 0.000000 19 H 3.776884 5.136779 1.803569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5650940 0.9463143 0.8609017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0993639621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.098284 0.005082 0.033905 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604298920325E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-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=3.58D-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=6.36D-07 Max=8.92D-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=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000987632 0.000625962 0.000820585 2 6 -0.003619066 0.002008952 -0.004323968 3 6 0.000039767 0.000197459 -0.000288196 4 6 -0.000050465 0.000187650 -0.000078704 5 6 -0.001960017 0.000165816 -0.003522756 6 6 -0.000076226 -0.001347752 0.000055305 7 1 0.000271747 0.000022581 0.000087212 8 1 -0.000140326 0.000026128 -0.000136672 9 6 0.000005347 -0.000190632 0.000230877 10 6 0.000090870 0.000055689 0.000179318 11 1 -0.000056946 -0.000044021 -0.000074667 12 1 0.000228235 0.000058866 0.000105892 13 16 0.001925183 0.001739811 0.003120533 14 8 0.000213613 -0.000489928 0.000274416 15 8 0.004071708 -0.002967756 0.003412982 16 1 0.000034172 0.000001434 0.000059008 17 1 -0.000006751 0.000009247 -0.000003040 18 1 0.000044237 -0.000052749 0.000098216 19 1 -0.000027449 -0.000006757 -0.000016343 ------------------------------------------------------------------- Cartesian Forces: Max 0.004323968 RMS 0.001391462 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 = 0.000005715 at pt 43 Maximum DWI gradient std dev = 0.037913478 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 0.30316 # 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 -0.076940 -1.590336 1.208444 2 6 0 0.694743 -1.532620 0.030940 3 6 0 1.611357 -0.370955 -0.165073 4 6 0 1.103084 0.918225 0.376653 5 6 0 -0.173410 0.823334 1.115867 6 6 0 -0.519791 -0.383138 1.746816 7 1 0 -0.435899 -2.540555 1.589123 8 1 0 0.910967 -2.441980 -0.535196 9 6 0 2.783407 -0.513279 -0.796468 10 6 0 1.729420 2.090104 0.195901 11 1 0 -0.580413 1.760090 1.501713 12 1 0 -1.233127 -0.379368 2.573451 13 16 0 -1.337631 0.379805 -0.759650 14 8 0 -2.705723 0.484884 -0.346826 15 8 0 -0.571739 -0.854455 -1.123346 16 1 0 2.653898 2.197115 -0.350217 17 1 0 1.365848 3.025122 0.593701 18 1 0 3.476999 0.301422 -0.955423 19 1 0 3.136127 -1.453420 -1.196444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409021 0.000000 3 C 2.494752 1.492671 0.000000 4 C 2.894341 2.508565 1.487882 0.000000 5 C 2.417371 2.735192 2.500505 1.478133 0.000000 6 C 1.394019 2.395961 2.863086 2.490907 1.404868 7 H 1.084750 2.173066 3.460581 3.975136 3.407143 8 H 2.177507 1.092794 2.217359 3.487026 3.816301 9 C 3.655313 2.467018 1.338886 2.499780 3.766474 10 C 4.223011 3.771193 2.490191 1.340996 2.464103 11 H 3.400713 3.825066 3.481865 2.192865 1.091806 12 H 2.160198 3.392791 3.948503 3.459415 2.166574 13 S 3.056828 2.900508 3.100595 2.745573 2.251598 14 O 3.692683 3.971926 4.404847 3.901053 2.943914 15 O 2.494713 1.842894 2.432687 2.863114 2.826255 16 H 4.922569 4.230188 2.777797 2.137505 3.468479 17 H 4.874628 4.641130 3.488460 2.134284 2.736757 18 H 4.570727 3.475279 2.134798 2.791118 4.229434 19 H 4.015723 2.733697 2.135505 3.497513 4.635022 6 7 8 9 10 6 C 0.000000 7 H 2.164798 0.000000 8 H 3.390203 2.517239 0.000000 9 C 4.170893 4.490526 2.700774 0.000000 10 C 3.685270 5.298365 4.663062 2.978806 0.000000 11 H 2.158049 4.303960 4.902101 4.665311 2.673833 12 H 1.091873 2.505036 4.302928 5.244696 4.530753 13 S 2.744689 3.854654 3.615113 4.216860 3.639369 14 O 3.148825 4.248915 4.656443 5.597236 4.747819 15 O 2.909066 3.196697 2.250460 3.388253 3.963102 16 H 4.596473 5.979415 4.959156 2.749936 1.079053 17 H 4.062209 5.934131 5.600939 4.057379 1.079207 18 H 4.872889 5.464642 3.779863 1.081699 2.752991 19 H 4.813940 4.658392 2.523061 1.080860 4.058819 11 12 13 14 15 11 H 0.000000 12 H 2.480310 0.000000 13 S 2.755418 3.420062 0.000000 14 O 3.091956 3.382822 1.432879 0.000000 15 O 3.704977 3.785425 1.497419 2.636418 0.000000 16 H 3.752520 5.504095 4.404833 5.626481 4.507166 17 H 2.492534 4.718541 4.017221 4.890306 4.664077 18 H 4.962642 5.924669 4.819246 6.215311 4.213850 19 H 5.605298 5.869930 4.854484 6.213380 3.756644 16 17 18 19 16 H 0.000000 17 H 1.798791 0.000000 18 H 2.153467 3.778264 0.000000 19 H 3.778234 5.137689 1.803817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704145 0.9499052 0.8624994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3851542445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000147 0.000001 0.000104 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468771425579E-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 -0.001942249 0.001223873 0.001447098 2 6 -0.008458845 0.004523941 -0.009495428 3 6 0.000098490 0.000512239 -0.000549692 4 6 -0.000002762 0.000370375 -0.000114668 5 6 -0.004550532 0.000005817 -0.007834002 6 6 -0.000181787 -0.002524506 0.000164888 7 1 0.000606026 -0.000017957 0.000233324 8 1 -0.000368315 0.000124206 -0.000306705 9 6 0.000102847 -0.000403108 0.000455291 10 6 0.000214717 0.000142665 0.000363609 11 1 -0.000143222 -0.000106975 -0.000187663 12 1 0.000487208 0.000136975 0.000311718 13 16 0.004498611 0.003882326 0.006864080 14 8 0.000342994 -0.001067477 0.000699407 15 8 0.009180632 -0.006716975 0.007681888 16 1 0.000080773 0.000003571 0.000125088 17 1 -0.000020142 0.000023430 -0.000019548 18 1 0.000115146 -0.000097225 0.000212103 19 1 -0.000059589 -0.000015196 -0.000050788 ------------------------------------------------------------------- Cartesian Forces: Max 0.009495428 RMS 0.003115135 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 = 0.000004610 at pt 69 Maximum DWI gradient std dev = 0.012291523 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.60629 # 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 -0.080995 -1.587505 1.211412 2 6 0 0.676388 -1.522870 0.010728 3 6 0 1.611605 -0.369788 -0.166092 4 6 0 1.103140 0.918943 0.376514 5 6 0 -0.183226 0.823084 1.099115 6 6 0 -0.520034 -0.388470 1.747053 7 1 0 -0.420771 -2.542704 1.595929 8 1 0 0.901686 -2.438813 -0.542952 9 6 0 2.783729 -0.514128 -0.795566 10 6 0 1.729911 2.090437 0.196628 11 1 0 -0.583920 1.757633 1.497152 12 1 0 -1.221720 -0.375836 2.583118 13 16 0 -1.333980 0.382980 -0.754194 14 8 0 -2.705340 0.483206 -0.345619 15 8 0 -0.556956 -0.865410 -1.111144 16 1 0 2.655773 2.197248 -0.347058 17 1 0 1.365314 3.025613 0.593087 18 1 0 3.480082 0.299323 -0.950243 19 1 0 3.134752 -1.453918 -1.197871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421073 0.000000 3 C 2.499049 1.495157 0.000000 4 C 2.895084 2.505667 1.487879 0.000000 5 C 2.415367 2.725256 2.499022 1.478540 0.000000 6 C 1.384685 2.394392 2.864326 2.494474 1.414612 7 H 1.084299 2.180981 3.457865 3.973949 3.410539 8 H 2.183617 1.093743 2.219656 3.487195 3.809644 9 C 3.658790 2.471549 1.338262 2.500368 3.765737 10 C 4.223319 3.768349 2.489632 1.340746 2.465920 11 H 3.394780 3.815695 3.480321 2.192123 1.091958 12 H 2.156611 3.396423 3.947901 3.456954 2.172129 13 S 3.052276 2.873839 3.096610 2.739583 2.225462 14 O 3.687734 3.948089 4.404072 3.900752 2.926403 15 O 2.478352 1.792202 2.416903 2.855339 2.806409 16 H 4.923727 4.229096 2.777176 2.137356 3.469821 17 H 4.873909 4.637074 3.487945 2.133939 2.739558 18 H 4.573198 3.479160 2.133965 2.791786 4.230133 19 H 4.020388 2.740259 2.135388 3.498086 4.633558 6 7 8 9 10 6 C 0.000000 7 H 2.161808 0.000000 8 H 3.386638 2.516843 0.000000 9 C 4.170798 4.483657 2.703759 0.000000 10 C 3.689316 5.296175 4.663372 2.979721 0.000000 11 H 2.161549 4.304564 4.896857 4.664602 2.675058 12 H 1.091571 2.512245 4.305466 5.241970 4.526584 13 S 2.741146 3.862208 3.606292 4.214504 3.634130 14 O 3.148755 4.259695 4.646264 5.597053 4.748545 15 O 2.897952 3.187492 2.219476 3.373894 3.959427 16 H 4.599673 5.975572 4.960671 2.751198 1.078992 17 H 4.067203 5.933122 5.600490 4.058327 1.079196 18 H 4.873336 5.456808 3.783041 1.081913 2.754361 19 H 4.813026 4.651076 2.526959 1.080867 4.059638 11 12 13 14 15 11 H 0.000000 12 H 2.477459 0.000000 13 S 2.742412 3.424333 0.000000 14 O 3.085514 3.393609 1.434436 0.000000 15 O 3.699229 3.785388 1.513162 2.649594 0.000000 16 H 3.753662 5.499240 4.401756 5.628452 4.503924 17 H 2.494919 4.714109 4.010594 4.890320 4.662573 18 H 4.963117 5.920087 4.818779 6.217623 4.204779 19 H 5.604082 5.868303 4.851867 6.211720 3.739327 16 17 18 19 16 H 0.000000 17 H 1.798706 0.000000 18 H 2.155329 3.779784 0.000000 19 H 3.779460 5.138544 1.804003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5752452 0.9532643 0.8639274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6484639408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223991914953E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-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=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.35D-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 -0.002884772 0.001751901 0.002072859 2 6 -0.013577178 0.007238610 -0.014889390 3 6 0.000247153 0.000800801 -0.000717624 4 6 0.000106585 0.000521174 -0.000129184 5 6 -0.007308146 -0.000196394 -0.012359994 6 6 -0.000348063 -0.003653634 0.000412609 7 1 0.000996748 -0.000071116 0.000393569 8 1 -0.000532639 0.000200696 -0.000427106 9 6 0.000229506 -0.000602827 0.000687768 10 6 0.000323907 0.000228222 0.000564508 11 1 -0.000225478 -0.000165316 -0.000292114 12 1 0.000785381 0.000235802 0.000560249 13 16 0.007033684 0.006661539 0.010811635 14 8 0.000381938 -0.001669008 0.001222870 15 8 0.014591052 -0.011154857 0.011703200 16 1 0.000126455 0.000004027 0.000194154 17 1 -0.000037368 0.000039005 -0.000041641 18 1 0.000182783 -0.000146094 0.000318263 19 1 -0.000091548 -0.000022531 -0.000084630 ------------------------------------------------------------------- Cartesian Forces: Max 0.014889390 RMS 0.004937078 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 = 0.000002552 at pt 17 Maximum DWI gradient std dev = 0.006576274 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 0.90945 # 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 -0.084889 -1.584963 1.214254 2 6 0 0.658023 -1.513047 -0.009385 3 6 0 1.611969 -0.368701 -0.166974 4 6 0 1.103302 0.919600 0.376365 5 6 0 -0.193137 0.822785 1.082376 6 6 0 -0.520421 -0.393489 1.747585 7 1 0 -0.404763 -2.544879 1.602764 8 1 0 0.893565 -2.435816 -0.549640 9 6 0 2.784071 -0.514942 -0.794642 10 6 0 1.730346 2.090758 0.197393 11 1 0 -0.587544 1.755170 1.492449 12 1 0 -1.209562 -0.371960 2.593270 13 16 0 -1.330410 0.386484 -0.748710 14 8 0 -2.705022 0.481505 -0.344323 15 8 0 -0.542182 -0.876953 -1.099514 16 1 0 2.657699 2.197305 -0.343830 17 1 0 1.364675 3.026174 0.592325 18 1 0 3.483144 0.297153 -0.945230 19 1 0 3.133326 -1.454378 -1.199286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433312 0.000000 3 C 2.503280 1.498124 0.000000 4 C 2.895979 2.502967 1.487843 0.000000 5 C 2.413786 2.715240 2.497783 1.479384 0.000000 6 C 1.376132 2.393551 2.865875 2.498184 1.424409 7 H 1.083835 2.189342 3.454697 3.972522 3.414199 8 H 2.189211 1.094924 2.221600 3.487161 3.803009 9 C 3.662177 2.476473 1.337601 2.500830 3.765166 10 C 4.223744 3.765640 2.489119 1.340458 2.467941 11 H 3.389181 3.806335 3.478846 2.191526 1.092273 12 H 2.153590 3.400554 3.947151 3.454293 2.177921 13 S 3.048140 2.847576 3.092946 2.733672 2.199233 14 O 3.683008 3.924346 4.403488 3.900596 2.908867 15 O 2.462502 1.741692 2.401731 2.848409 2.787756 16 H 4.924933 4.228152 2.776547 2.137138 3.471402 17 H 4.873460 4.633135 3.487530 2.133685 2.742599 18 H 4.575652 3.483380 2.133152 2.792436 4.231136 19 H 4.024815 2.747077 2.135156 3.498491 4.632149 6 7 8 9 10 6 C 0.000000 7 H 2.159359 0.000000 8 H 3.383445 2.516027 0.000000 9 C 4.171011 4.476256 2.706251 0.000000 10 C 3.693309 5.293666 4.663490 2.980628 0.000000 11 H 2.164795 4.305346 4.891644 4.663902 2.676267 12 H 1.091129 2.519997 4.308193 5.239036 4.521976 13 S 2.737869 3.870290 3.598760 4.212319 3.628759 14 O 3.148678 4.270988 4.637105 5.596948 4.749278 15 O 2.887937 3.178548 2.189472 3.359755 3.956470 16 H 4.602898 5.971282 4.961889 2.752360 1.079008 17 H 4.072138 5.931992 5.599943 4.059294 1.079207 18 H 4.874091 5.448416 3.785701 1.082071 2.755886 19 H 4.812422 4.643140 2.530176 1.080859 4.060426 11 12 13 14 15 11 H 0.000000 12 H 2.474550 0.000000 13 S 2.729092 3.429093 0.000000 14 O 3.078906 3.405034 1.436006 0.000000 15 O 3.694374 3.786432 1.529915 2.663380 0.000000 16 H 3.754864 5.493941 4.398638 5.630519 4.501261 17 H 2.497365 4.709330 4.003726 4.890305 4.661847 18 H 4.963728 5.915250 4.818392 6.220005 4.195899 19 H 5.602813 5.866497 4.849406 6.210065 3.721926 16 17 18 19 16 H 0.000000 17 H 1.798700 0.000000 18 H 2.157224 3.781473 0.000000 19 H 3.780584 5.139392 1.804101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5797346 0.9564810 0.8652345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8984529959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125475103772E-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=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-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=5.19D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.14D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=7.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003555203 0.002036294 0.002451707 2 6 -0.017997070 0.009589478 -0.019417689 3 6 0.000372657 0.001017050 -0.000835260 4 6 0.000206095 0.000623944 -0.000213479 5 6 -0.009852477 -0.000441394 -0.016366483 6 6 -0.000557391 -0.004366810 0.000748811 7 1 0.001386951 -0.000113893 0.000528674 8 1 -0.000628453 0.000262072 -0.000493415 9 6 0.000349558 -0.000789583 0.000940690 10 6 0.000386633 0.000305484 0.000801309 11 1 -0.000321312 -0.000215327 -0.000415933 12 1 0.001087058 0.000342606 0.000802301 13 16 0.009319849 0.009609368 0.014469803 14 8 0.000440191 -0.002291317 0.001741946 15 8 0.019126523 -0.015393695 0.014749359 16 1 0.000173409 -0.000001032 0.000274215 17 1 -0.000059375 0.000055811 -0.000069393 18 1 0.000248923 -0.000198547 0.000417768 19 1 -0.000126567 -0.000030508 -0.000114932 ------------------------------------------------------------------- Cartesian Forces: Max 0.019417689 RMS 0.006527440 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 = 0.000006720 at pt 27 Maximum DWI gradient std dev = 0.005466456 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.21263 # 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 -0.088490 -1.582754 1.216764 2 6 0 0.639632 -1.503219 -0.029215 3 6 0 1.612347 -0.367669 -0.167795 4 6 0 1.103497 0.920208 0.376105 5 6 0 -0.203334 0.822310 1.065499 6 6 0 -0.520930 -0.397982 1.748336 7 1 0 -0.387691 -2.547026 1.609580 8 1 0 0.886333 -2.432831 -0.555496 9 6 0 2.784435 -0.515771 -0.793638 10 6 0 1.730723 2.091077 0.198260 11 1 0 -0.591674 1.752687 1.487093 12 1 0 -1.196458 -0.367648 2.603951 13 16 0 -1.326779 0.390328 -0.743086 14 8 0 -2.704687 0.479682 -0.342935 15 8 0 -0.527601 -0.888992 -1.088439 16 1 0 2.659810 2.197250 -0.340244 17 1 0 1.363879 3.026831 0.591381 18 1 0 3.486334 0.294777 -0.940091 19 1 0 3.131754 -1.454842 -1.200731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445320 0.000000 3 C 2.507245 1.501617 0.000000 4 C 2.896957 2.500491 1.487744 0.000000 5 C 2.412552 2.705010 2.496750 1.480762 0.000000 6 C 1.368670 2.393353 2.867637 2.501880 1.433962 7 H 1.083350 2.197857 3.450915 3.970745 3.417958 8 H 2.194040 1.096363 2.223130 3.486820 3.796175 9 C 3.665224 2.481849 1.336939 2.501177 3.764787 10 C 4.224206 3.763136 2.488662 1.340140 2.470313 11 H 3.383998 3.796871 3.477394 2.191101 1.092772 12 H 2.151363 3.405042 3.946132 3.451328 2.183834 13 S 3.044244 2.821685 3.089333 2.727564 2.172491 14 O 3.678422 3.900614 4.402892 3.900429 2.890994 15 O 2.447057 1.691646 2.387204 2.842284 2.770047 16 H 4.926038 4.227449 2.775919 2.136843 3.473351 17 H 4.873269 4.629365 3.487221 2.133542 2.746062 18 H 4.577828 3.488007 2.132394 2.793107 4.232533 19 H 4.028723 2.754171 2.134830 3.498728 4.630770 6 7 8 9 10 6 C 0.000000 7 H 2.157637 0.000000 8 H 3.380627 2.514703 0.000000 9 C 4.171444 4.468092 2.708252 0.000000 10 C 3.697038 5.290700 4.663357 2.981582 0.000000 11 H 2.167632 4.306291 4.886229 4.663234 2.677522 12 H 1.090567 2.528352 4.311044 5.235749 4.516754 13 S 2.734595 3.878785 3.592114 4.210184 3.623120 14 O 3.148412 4.282726 4.628535 5.596831 4.749984 15 O 2.878963 3.169852 2.160250 3.346011 3.954294 16 H 4.605920 5.966342 4.962782 2.753467 1.079103 17 H 4.076811 5.930650 5.599222 4.060330 1.079237 18 H 4.875009 5.439185 3.787845 1.082172 2.757664 19 H 4.812072 4.634351 2.532727 1.080838 4.061233 11 12 13 14 15 11 H 0.000000 12 H 2.471630 0.000000 13 S 2.714793 3.434264 0.000000 14 O 3.071542 3.417141 1.437614 0.000000 15 O 3.689979 3.788524 1.547454 2.677451 0.000000 16 H 3.756188 5.487968 4.395468 5.632750 4.499364 17 H 2.499987 4.704068 3.996447 4.890209 4.661884 18 H 4.964562 5.909956 4.818090 6.222501 4.187480 19 H 5.601478 5.864385 4.846917 6.208239 3.704548 16 17 18 19 16 H 0.000000 17 H 1.798768 0.000000 18 H 2.159250 3.783429 0.000000 19 H 3.781659 5.140276 1.804114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5840039 0.9596329 0.8664570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1420299221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556171068183E-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=5.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.13D-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=9.92D-08 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.45D-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 -0.003772049 0.002044162 0.002419405 2 6 -0.020894752 0.011092075 -0.022140958 3 6 0.000388383 0.001144278 -0.000930767 4 6 0.000220479 0.000672865 -0.000412470 5 6 -0.011899038 -0.000779474 -0.019327821 6 6 -0.000744158 -0.004451342 0.001045168 7 1 0.001721760 -0.000133006 0.000615102 8 1 -0.000656899 0.000305998 -0.000508542 9 6 0.000443465 -0.000967928 0.001213024 10 6 0.000389059 0.000365140 0.001079281 11 1 -0.000437247 -0.000250689 -0.000567950 12 1 0.001356688 0.000444445 0.000995879 13 16 0.011258124 0.012254282 0.017440142 14 8 0.000589240 -0.002929968 0.002178425 15 8 0.021754136 -0.018577064 0.016261331 16 1 0.000221734 -0.000012664 0.000369460 17 1 -0.000086078 0.000072216 -0.000100573 18 1 0.000311260 -0.000253303 0.000511572 19 1 -0.000164106 -0.000040023 -0.000139709 ------------------------------------------------------------------- Cartesian Forces: Max 0.022140958 RMS 0.007613860 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 = 0.000009390 at pt 28 Maximum DWI gradient std dev = 0.004712374 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.51580 # 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 -0.091717 -1.580851 1.218828 2 6 0 0.621335 -1.493500 -0.048555 3 6 0 1.612649 -0.366670 -0.168617 4 6 0 1.103635 0.920783 0.375645 5 6 0 -0.214036 0.821558 1.048232 6 6 0 -0.521521 -0.401847 1.749216 7 1 0 -0.369303 -2.549065 1.616378 8 1 0 0.879835 -2.429797 -0.560684 9 6 0 2.784825 -0.516669 -0.792488 10 6 0 1.731035 2.091401 0.199301 11 1 0 -0.596684 1.750162 1.480584 12 1 0 -1.182131 -0.362780 2.615219 13 16 0 -1.322939 0.394568 -0.737186 14 8 0 -2.704248 0.477619 -0.341437 15 8 0 -0.513480 -0.901451 -1.078008 16 1 0 2.662237 2.197051 -0.335971 17 1 0 1.362861 3.027600 0.590216 18 1 0 3.489806 0.292055 -0.934526 19 1 0 3.129943 -1.455360 -1.202243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456823 0.000000 3 C 2.510797 1.505611 0.000000 4 C 2.897930 2.498264 1.487566 0.000000 5 C 2.411563 2.694491 2.495874 1.482726 0.000000 6 C 1.362385 2.393701 2.869495 2.505429 1.443137 7 H 1.082838 2.206260 3.446329 3.968477 3.421695 8 H 2.198018 1.098066 2.224236 3.486142 3.788993 9 C 3.667748 2.487634 1.336305 2.501440 3.764607 10 C 4.224606 3.760902 2.488271 1.339804 2.473153 11 H 3.379224 3.787239 3.475917 2.190855 1.093459 12 H 2.150026 3.409797 3.944687 3.447891 2.189821 13 S 3.040425 2.796286 3.085520 2.720948 2.144692 14 O 3.673833 3.876931 4.402078 3.900073 2.872391 15 O 2.432062 1.642590 2.373480 2.837024 2.753057 16 H 4.926886 4.227062 2.775303 2.136469 3.475766 17 H 4.873271 4.625822 3.487018 2.133522 2.750092 18 H 4.579521 3.493032 2.131725 2.793861 4.234400 19 H 4.031926 2.761443 2.134435 3.498816 4.629383 6 7 8 9 10 6 C 0.000000 7 H 2.156701 0.000000 8 H 3.378167 2.512801 0.000000 9 C 4.171974 4.458900 2.709757 0.000000 10 C 3.700342 5.287102 4.662977 2.982641 0.000000 11 H 2.170013 4.307377 4.880465 4.662616 2.678882 12 H 1.089906 2.537364 4.314003 5.231911 4.510677 13 S 2.731070 3.887630 3.586141 4.207985 3.617044 14 O 3.147791 4.294861 4.620258 5.596604 4.750623 15 O 2.871039 3.161509 2.131852 3.332926 3.953041 16 H 4.608534 5.960496 4.963384 2.754580 1.079266 17 H 4.081088 5.928962 5.598309 4.061489 1.079275 18 H 4.875932 5.428793 3.789484 1.082223 2.759798 19 H 4.811880 4.624450 2.534584 1.080809 4.062116 11 12 13 14 15 11 H 0.000000 12 H 2.468738 0.000000 13 S 2.698812 3.439772 0.000000 14 O 3.062833 3.430004 1.439280 0.000000 15 O 3.685698 3.791727 1.565582 2.691437 0.000000 16 H 3.757679 5.481006 4.392215 5.635214 4.498502 17 H 2.502882 4.698116 3.988530 4.889964 4.662732 18 H 4.965706 5.903939 4.817880 6.225149 4.179874 19 H 5.600061 5.861803 4.844241 6.206060 3.687382 16 17 18 19 16 H 0.000000 17 H 1.798892 0.000000 18 H 2.161515 3.785755 0.000000 19 H 3.782761 5.141247 1.804061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5881593 0.9627927 0.8676255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3844228373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103151051022E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-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=9.46D-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=7.70D-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 -0.003515050 0.001860870 0.002019197 2 6 -0.021686443 0.011419782 -0.022552010 3 6 0.000263214 0.001183302 -0.001011659 4 6 0.000089395 0.000674042 -0.000723922 5 6 -0.013268215 -0.001198858 -0.021017793 6 6 -0.000839542 -0.003950137 0.001183848 7 1 0.001959907 -0.000120826 0.000646309 8 1 -0.000619868 0.000323198 -0.000476061 9 6 0.000500644 -0.001142007 0.001495605 10 6 0.000329584 0.000396610 0.001393018 11 1 -0.000566382 -0.000267644 -0.000738745 12 1 0.001567266 0.000531012 0.001110927 13 16 0.012761303 0.014320330 0.019477639 14 8 0.000861935 -0.003576260 0.002493253 15 8 0.021845292 -0.020151140 0.015910024 16 1 0.000269184 -0.000029393 0.000479777 17 1 -0.000116633 0.000085658 -0.000130800 18 1 0.000364903 -0.000306848 0.000597118 19 1 -0.000200494 -0.000051691 -0.000155726 ------------------------------------------------------------------- Cartesian Forces: Max 0.022552010 RMS 0.008045894 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 = 0.000010596 at pt 19 Maximum DWI gradient std dev = 0.004272840 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.81896 # 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 -0.094508 -1.579177 1.220416 2 6 0 0.603430 -1.484094 -0.067126 3 6 0 1.612790 -0.365685 -0.169497 4 6 0 1.103592 0.921341 0.374880 5 6 0 -0.225519 0.820435 1.030189 6 6 0 -0.522139 -0.405044 1.750119 7 1 0 -0.349246 -2.550887 1.623245 8 1 0 0.874062 -2.426764 -0.565265 9 6 0 2.785243 -0.517705 -0.791104 10 6 0 1.731266 2.091730 0.200615 11 1 0 -0.602986 1.747567 1.472373 12 1 0 -1.166177 -0.357175 2.627164 13 16 0 -1.318724 0.399333 -0.730841 14 8 0 -2.703599 0.475159 -0.339789 15 8 0 -0.500228 -0.914269 -1.068459 16 1 0 2.665144 2.196668 -0.330566 17 1 0 1.361516 3.028494 0.588788 18 1 0 3.493723 0.288827 -0.928202 19 1 0 3.127800 -1.455998 -1.203840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467625 0.000000 3 C 2.513820 1.510009 0.000000 4 C 2.898787 2.496327 1.487301 0.000000 5 C 2.410703 2.683675 2.495096 1.485311 0.000000 6 C 1.357219 2.394501 2.871306 2.508701 1.451923 7 H 1.082304 2.214271 3.440729 3.965542 3.425323 8 H 2.201179 1.100005 2.224949 3.485164 3.781382 9 C 3.669592 2.493664 1.335722 2.501664 3.764627 10 C 4.224809 3.759018 2.487953 1.339460 2.476569 11 H 3.374797 3.777450 3.474368 2.190787 1.094341 12 H 2.149582 3.414770 3.942593 3.443724 2.195889 13 S 3.036546 2.771730 3.081254 2.713434 2.115100 14 O 3.669045 3.853499 4.400821 3.899299 2.852531 15 O 2.417780 1.595440 2.360915 2.832831 2.736601 16 H 4.927295 4.227064 2.774715 2.136014 3.478736 17 H 4.873356 4.622593 3.486916 2.133629 2.754821 18 H 4.580546 3.498356 2.131180 2.794785 4.236822 19 H 4.034286 2.768637 2.133988 3.498788 4.627935 6 7 8 9 10 6 C 0.000000 7 H 2.156532 0.000000 8 H 3.376053 2.510272 0.000000 9 C 4.172443 4.448363 2.710742 0.000000 10 C 3.703063 5.282641 4.662420 2.983878 0.000000 11 H 2.171960 4.308578 4.874287 4.662068 2.680401 12 H 1.089166 2.547077 4.317103 5.227241 4.503382 13 S 2.727037 3.896845 3.580859 4.205607 3.610298 14 O 3.146624 4.307369 4.612120 5.596146 4.751144 15 O 2.864293 3.153820 2.104642 3.320920 3.952993 16 H 4.610523 5.953420 4.963787 2.755783 1.079487 17 H 4.084853 5.926744 5.597257 4.062835 1.079314 18 H 4.876680 5.416851 3.790618 1.082235 2.762416 19 H 4.811698 4.613138 2.535646 1.080782 4.063149 11 12 13 14 15 11 H 0.000000 12 H 2.465899 0.000000 13 S 2.680330 3.445543 0.000000 14 O 3.052135 3.443726 1.441024 0.000000 15 O 3.681271 3.796244 1.584131 2.704868 0.000000 16 H 3.759382 5.472595 4.388830 5.638003 4.499111 17 H 2.506146 4.691158 3.979647 4.889472 4.664541 18 H 4.967264 5.896831 4.817759 6.227981 4.173579 19 H 5.598546 5.858519 4.841235 6.203319 3.670748 16 17 18 19 16 H 0.000000 17 H 1.799052 0.000000 18 H 2.164156 3.788580 0.000000 19 H 3.783997 5.142367 1.803965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5922834 0.9660307 0.8687638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6284906511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150942506748E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-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=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-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=5.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-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 -0.002857942 0.001600807 0.001428542 2 6 -0.020092136 0.010424273 -0.020570526 3 6 0.000015674 0.001142850 -0.001071724 4 6 -0.000219448 0.000639371 -0.001122918 5 6 -0.013849152 -0.001629458 -0.021394431 6 6 -0.000795940 -0.003041972 0.001093488 7 1 0.002071469 -0.000074663 0.000629661 8 1 -0.000520346 0.000302216 -0.000400209 9 6 0.000517971 -0.001309611 0.001775778 10 6 0.000211142 0.000388996 0.001733229 11 1 -0.000692501 -0.000264222 -0.000904793 12 1 0.001697489 0.000594477 0.001128162 13 16 0.013721963 0.015704853 0.020418896 14 8 0.001253115 -0.004217303 0.002681907 15 8 0.019203781 -0.019885367 0.013619142 16 1 0.000311651 -0.000048649 0.000601399 17 1 -0.000149879 0.000093244 -0.000154733 18 1 0.000402994 -0.000354096 0.000666972 19 1 -0.000229905 -0.000065746 -0.000157843 ------------------------------------------------------------------- Cartesian Forces: Max 0.021394431 RMS 0.007796283 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= -0.0014296046 Current lowest Hessian eigenvalue = 0.0001626261 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010719 at pt 19 Maximum DWI gradient std dev = 0.004576101 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30309 NET REACTION COORDINATE UP TO THIS POINT = 2.12205 # 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 -0.096759 -1.577623 1.221556 2 6 0 0.586491 -1.475373 -0.084476 3 6 0 1.612674 -0.364693 -0.170495 4 6 0 1.103183 0.921905 0.373651 5 6 0 -0.238130 0.818847 1.010859 6 6 0 -0.522699 -0.407530 1.750902 7 1 0 -0.327091 -2.552318 1.630393 8 1 0 0.869184 -2.423918 -0.569175 9 6 0 2.785697 -0.518976 -0.789351 10 6 0 1.731379 2.092056 0.202365 11 1 0 -0.611093 1.744877 1.461801 12 1 0 -1.148052 -0.350554 2.639850 13 16 0 -1.313925 0.404860 -0.723840 14 8 0 -2.702597 0.472051 -0.337907 15 8 0 -0.488531 -0.927380 -1.060266 16 1 0 2.668754 2.196044 -0.323362 17 1 0 1.359674 3.029524 0.587048 18 1 0 3.498275 0.284873 -0.920719 19 1 0 3.125223 -1.456858 -1.205484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477499 0.000000 3 C 2.516180 1.514616 0.000000 4 C 2.899387 2.494753 1.486946 0.000000 5 C 2.409865 2.672678 2.494361 1.488548 0.000000 6 C 1.353052 2.395663 2.872875 2.511515 1.460357 7 H 1.081772 2.221534 3.433887 3.961730 3.428774 8 H 2.203628 1.102082 2.225338 3.483992 3.773351 9 C 3.670563 2.499610 1.335204 2.501912 3.764845 10 C 4.224616 3.757605 2.487716 1.339112 2.480663 11 H 3.370647 3.767651 3.472724 2.190912 1.095437 12 H 2.149994 3.419914 3.939523 3.438440 2.202060 13 S 3.032539 2.748753 3.076261 2.704484 2.082762 14 O 3.663806 3.830768 4.398832 3.897774 2.830730 15 O 2.404789 1.551817 2.350185 2.830110 2.720582 16 H 4.927007 4.227551 2.774176 2.135479 3.482354 17 H 4.873356 4.619833 3.486917 2.133866 2.760378 18 H 4.580666 3.503749 2.130790 2.796009 4.239911 19 H 4.035626 2.775278 2.133502 3.498689 4.626354 6 7 8 9 10 6 C 0.000000 7 H 2.157058 0.000000 8 H 3.374302 2.507121 0.000000 9 C 4.172623 4.436111 2.711144 0.000000 10 C 3.704964 5.277003 4.661831 2.985393 0.000000 11 H 2.173534 4.309869 4.867744 4.661641 2.682142 12 H 1.088367 2.557488 4.320407 5.221319 4.494307 13 S 2.722198 3.906553 3.576573 4.202935 3.602549 14 O 3.144637 4.320190 4.604100 5.595293 4.751468 15 O 2.859034 3.147401 2.079468 3.310703 3.954646 16 H 4.611566 5.944677 4.964164 2.757201 1.079756 17 H 4.087936 5.923740 5.596200 4.064464 1.079348 18 H 4.877008 5.402893 3.791207 1.082220 2.765709 19 H 4.811303 4.600076 2.535707 1.080771 4.064434 11 12 13 14 15 11 H 0.000000 12 H 2.463120 0.000000 13 S 2.658316 3.451460 0.000000 14 O 3.038654 3.458370 1.442868 0.000000 15 O 3.676520 3.802440 1.602910 2.717038 0.000000 16 H 3.761350 5.462032 4.385254 5.641256 4.501916 17 H 2.509867 4.682693 3.969309 4.888584 4.667611 18 H 4.969398 5.888105 4.817720 6.231012 4.169371 19 H 5.596925 5.854177 4.837769 6.199747 3.655223 16 17 18 19 16 H 0.000000 17 H 1.799229 0.000000 18 H 2.167375 3.792108 0.000000 19 H 3.785524 5.143729 1.803853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5964242 0.9694186 0.8698882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8736897015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194987489286E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.97D-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 -0.001894972 0.001347009 0.000861347 2 6 -0.016263747 0.008189220 -0.016542108 3 6 -0.000307494 0.001028161 -0.001101627 4 6 -0.000702849 0.000580900 -0.001577525 5 6 -0.013542777 -0.001962458 -0.020449455 6 6 -0.000593158 -0.001926548 0.000753964 7 1 0.002032406 0.000003893 0.000580722 8 1 -0.000368295 0.000237428 -0.000288888 9 6 0.000499689 -0.001458234 0.002037917 10 6 0.000037510 0.000332668 0.002088110 11 1 -0.000791059 -0.000238959 -0.001030512 12 1 0.001725284 0.000627688 0.001034361 13 16 0.013991314 0.016375361 0.020082274 14 8 0.001722387 -0.004832867 0.002759955 15 8 0.014124558 -0.017857406 0.009660600 16 1 0.000342702 -0.000067399 0.000726936 17 1 -0.000183951 0.000091940 -0.000166056 18 1 0.000416923 -0.000388284 0.000708507 19 1 -0.000244469 -0.000082114 -0.000138520 ------------------------------------------------------------------- Cartesian Forces: Max 0.020449455 RMS 0.006962991 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 = 0.000009800 at pt 29 Maximum DWI gradient std dev = 0.005444993 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30292 NET REACTION COORDINATE UP TO THIS POINT = 2.42497 # 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 -0.098219 -1.576059 1.222345 2 6 0 0.571510 -1.467989 -0.099838 3 6 0 1.612164 -0.363697 -0.171687 4 6 0 1.102107 0.922497 0.371691 5 6 0 -0.252172 0.816724 0.989783 6 6 0 -0.523053 -0.409188 1.751330 7 1 0 -0.302545 -2.553042 1.638196 8 1 0 0.865586 -2.421623 -0.572193 9 6 0 2.786199 -0.520618 -0.787016 10 6 0 1.731294 2.092348 0.204820 11 1 0 -0.621577 1.742122 1.448168 12 1 0 -1.127254 -0.342553 2.653120 13 16 0 -1.308314 0.411505 -0.716010 14 8 0 -2.701029 0.467901 -0.335656 15 8 0 -0.479545 -0.940618 -1.054232 16 1 0 2.673373 2.195098 -0.313324 17 1 0 1.357053 3.030678 0.584991 18 1 0 3.503646 0.279920 -0.911629 19 1 0 3.122143 -1.458104 -1.206984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486064 0.000000 3 C 2.517649 1.519073 0.000000 4 C 2.899513 2.493651 1.486511 0.000000 5 C 2.408983 2.661886 2.493623 1.492413 0.000000 6 C 1.349776 2.397071 2.873885 2.513550 1.468398 7 H 1.081285 2.227572 3.425642 3.956824 3.431953 8 H 2.205508 1.104092 2.225498 3.482815 3.765109 9 C 3.670334 2.504910 1.334770 2.502269 3.765262 10 C 4.223705 3.756849 2.487591 1.338758 2.485462 11 H 3.366783 3.758270 3.471024 2.191272 1.096786 12 H 2.151178 3.425082 3.935022 3.431519 2.208253 13 S 3.028524 2.728718 3.070247 2.693387 2.046794 14 O 3.657835 3.809566 4.395688 3.894977 2.806308 15 O 2.394160 1.514498 2.342429 2.829502 2.705171 16 H 4.925609 4.228665 2.773744 2.134862 3.486663 17 H 4.872993 4.617800 3.487037 2.134226 2.766777 18 H 4.579512 3.508790 2.130601 2.797714 4.243782 19 H 4.035627 2.780575 2.132980 3.498574 4.624568 6 7 8 9 10 6 C 0.000000 7 H 2.158132 0.000000 8 H 3.372976 2.503522 0.000000 9 C 4.172142 4.421848 2.710853 0.000000 10 C 3.705598 5.269793 4.661452 2.987332 0.000000 11 H 2.174799 4.311187 4.861099 4.661435 2.684134 12 H 1.087531 2.568361 4.323955 5.213574 4.482657 13 S 2.716235 3.916937 3.573953 4.199873 3.593379 14 O 3.141396 4.333003 4.596307 5.593798 4.751466 15 O 2.855782 3.143312 2.057940 3.303467 3.958776 16 H 4.611100 5.933747 4.964798 2.759026 1.080067 17 H 4.089967 5.919581 5.595374 4.066518 1.079375 18 H 4.876528 5.386499 3.791162 1.082183 2.769942 19 H 4.810333 4.585022 2.534438 1.080792 4.066124 11 12 13 14 15 11 H 0.000000 12 H 2.460384 0.000000 13 S 2.631694 3.457227 0.000000 14 O 3.021554 3.473670 1.444820 0.000000 15 O 3.671413 3.810731 1.621570 2.726769 0.000000 16 H 3.763607 5.448324 4.381460 5.645167 4.508054 17 H 2.514045 4.672004 3.956874 4.887069 4.672402 18 H 4.972337 5.877086 4.817731 6.234186 4.168436 19 H 5.595241 5.848267 4.833781 6.195001 3.641879 16 17 18 19 16 H 0.000000 17 H 1.799407 0.000000 18 H 2.171457 3.796630 0.000000 19 H 3.787599 5.145473 1.803749 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005562 0.9730180 0.8710071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1139755599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232347804500E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-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=4.13D-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=9.98D-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=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000726424 0.001140994 0.000496838 2 6 -0.011075315 0.005188780 -0.011410456 3 6 -0.000651641 0.000832895 -0.001103836 4 6 -0.001296901 0.000507285 -0.002041364 5 6 -0.012234543 -0.002053272 -0.018137562 6 6 -0.000241741 -0.000790803 0.000206483 7 1 0.001828656 0.000105367 0.000517599 8 1 -0.000194227 0.000140298 -0.000161862 9 6 0.000455549 -0.001563427 0.002260872 10 6 -0.000180782 0.000225221 0.002435200 11 1 -0.000826717 -0.000190179 -0.001065983 12 1 0.001624658 0.000621948 0.000825664 13 16 0.013376571 0.016261532 0.018214076 14 8 0.002188779 -0.005385628 0.002748268 15 8 0.007654220 -0.014537528 0.004913368 16 1 0.000351899 -0.000081587 0.000841670 17 1 -0.000214797 0.000078763 -0.000156261 18 1 0.000396893 -0.000400480 0.000705617 19 1 -0.000234138 -0.000100180 -0.000088330 ------------------------------------------------------------------- Cartesian Forces: Max 0.018214076 RMS 0.005787604 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 = 0.000007800 at pt 33 Maximum DWI gradient std dev = 0.006708464 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30254 NET REACTION COORDINATE UP TO THIS POINT = 2.72751 # 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 -0.098378 -1.574345 1.222985 2 6 0 0.559726 -1.462801 -0.112270 3 6 0 1.611057 -0.362767 -0.173194 4 6 0 1.099955 0.923130 0.368623 5 6 0 -0.267427 0.814181 0.967226 6 6 0 -0.522941 -0.409783 1.751044 7 1 0 -0.276111 -2.552538 1.647113 8 1 0 0.863674 -2.420379 -0.574060 9 6 0 2.786764 -0.522793 -0.783803 10 6 0 1.730871 2.092546 0.208368 11 1 0 -0.634565 1.739510 1.431414 12 1 0 -1.104033 -0.332939 2.666109 13 16 0 -1.301792 0.419610 -0.707515 14 8 0 -2.698634 0.462145 -0.332860 15 8 0 -0.474813 -0.953613 -1.051272 16 1 0 2.679262 2.193779 -0.299153 17 1 0 1.353288 3.031859 0.582838 18 1 0 3.509837 0.273767 -0.900648 19 1 0 3.118695 -1.459995 -1.207757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492799 0.000000 3 C 2.517818 1.522853 0.000000 4 C 2.898848 2.493145 1.486043 0.000000 5 C 2.408122 2.652195 2.492882 1.496639 0.000000 6 C 1.347333 2.398532 2.873821 2.514267 1.475719 7 H 1.080895 2.231945 3.416141 3.950742 3.434694 8 H 2.206963 1.105707 2.225543 3.481886 3.757303 9 C 3.668379 2.508838 1.334444 2.502819 3.765857 10 C 4.221575 3.756978 2.487671 1.338383 2.490637 11 H 3.363418 3.750212 3.469460 2.191931 1.098406 12 H 2.152914 3.429879 3.928644 3.422530 2.214046 13 S 3.025045 2.713492 3.063054 2.679551 2.007574 14 O 3.650928 3.790909 4.390832 3.890226 2.779374 15 O 2.387312 1.487034 2.339010 2.831636 2.691178 16 H 4.922495 4.230595 2.773600 2.134171 3.491415 17 H 4.871780 4.616805 3.487336 2.134667 2.773547 18 H 4.576522 3.512885 2.130665 2.800045 4.248378 19 H 4.033750 2.783599 2.132417 3.498510 4.622580 6 7 8 9 10 6 C 0.000000 7 H 2.159428 0.000000 8 H 3.372137 2.500037 0.000000 9 C 4.170416 4.405726 2.709816 0.000000 10 C 3.704209 5.260682 4.661622 2.989868 0.000000 11 H 2.175795 4.312389 4.855031 4.661619 2.686217 12 H 1.086700 2.578842 4.327582 5.203484 4.467678 13 S 2.709062 3.928099 3.573876 4.196455 3.582541 14 O 3.136328 4.344793 4.588808 5.591336 4.750963 15 O 2.855003 3.142822 2.042224 3.300762 3.966210 16 H 4.608248 5.920280 4.966124 2.761559 1.080404 17 H 4.090212 5.913807 5.595090 4.069166 1.079400 18 H 4.874629 5.367727 3.790417 1.082125 2.775355 19 H 4.808218 4.568221 2.531606 1.080862 4.068416 11 12 13 14 15 11 H 0.000000 12 H 2.457624 0.000000 13 S 2.600451 3.462192 0.000000 14 O 3.000784 3.488369 1.446839 0.000000 15 O 3.666356 3.821004 1.639453 2.732374 0.000000 16 H 3.765989 5.430507 4.377582 5.649908 4.518844 17 H 2.518294 4.658359 3.941866 4.884670 4.679344 18 H 4.976242 5.863245 4.817711 6.237225 4.172119 19 H 5.593658 5.840250 4.829478 6.188811 3.632383 16 17 18 19 16 H 0.000000 17 H 1.799582 0.000000 18 H 2.176717 3.802434 0.000000 19 H 3.790610 5.147780 1.803673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6045030 0.9768309 0.8721237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3369907458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.261980839300E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=3.17D-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=8.95D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.31D-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 0.000480392 0.001006178 0.000396789 2 6 -0.006264944 0.002382984 -0.006776791 3 6 -0.000966187 0.000556884 -0.001113232 4 6 -0.001819148 0.000423104 -0.002419488 5 6 -0.009897369 -0.001746817 -0.014504636 6 6 0.000203135 0.000170012 -0.000404625 7 1 0.001485873 0.000202333 0.000452421 8 1 -0.000059289 0.000045262 -0.000060397 9 6 0.000393560 -0.001596806 0.002417034 10 6 -0.000403603 0.000088317 0.002721866 11 1 -0.000757781 -0.000119429 -0.000957214 12 1 0.001379892 0.000567564 0.000534351 13 16 0.011726232 0.015216315 0.014631819 14 8 0.002525828 -0.005808895 0.002654528 15 8 0.001734808 -0.010854899 0.000979118 16 1 0.000324322 -0.000084495 0.000916100 17 1 -0.000233139 0.000052387 -0.000114371 18 1 0.000337509 -0.000381453 0.000648814 19 1 -0.000190090 -0.000118545 -0.000002084 ------------------------------------------------------------------- Cartesian Forces: Max 0.015216315 RMS 0.004573304 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 = 0.000005165 at pt 33 Maximum DWI gradient std dev = 0.007471822 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30208 NET REACTION COORDINATE UP TO THIS POINT = 3.02959 # 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 -0.096566 -1.572306 1.223751 2 6 0 0.551390 -1.460186 -0.121669 3 6 0 1.609075 -0.362067 -0.175250 4 6 0 1.096460 0.923784 0.364113 5 6 0 -0.282597 0.811795 0.944933 6 6 0 -0.521992 -0.409073 1.749715 7 1 0 -0.249285 -2.550256 1.657382 8 1 0 0.863085 -2.420448 -0.575036 9 6 0 2.787386 -0.525652 -0.779378 10 6 0 1.729968 2.092593 0.213441 11 1 0 -0.648789 1.737544 1.413295 12 1 0 -1.080125 -0.322034 2.677158 13 16 0 -1.294640 0.429231 -0.699259 14 8 0 -2.695208 0.454127 -0.329372 15 8 0 -0.475249 -0.965994 -1.051398 16 1 0 2.686318 2.192258 -0.279959 17 1 0 1.348156 3.032804 0.581398 18 1 0 3.516457 0.266500 -0.887883 19 1 0 3.115451 -1.462859 -1.206616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497522 0.000000 3 C 2.516167 1.525593 0.000000 4 C 2.897026 2.493271 1.485631 0.000000 5 C 2.407548 2.644820 2.492225 1.500564 0.000000 6 C 1.345636 2.399805 2.872133 2.513124 1.481723 7 H 1.080622 2.234806 3.405909 3.943670 3.436871 8 H 2.208146 1.106707 2.225593 3.481430 3.751039 9 C 3.664041 2.511098 1.334222 2.503531 3.766538 10 C 4.217635 3.758135 2.488182 1.337964 2.495184 11 H 3.360951 3.744599 3.468399 2.192916 1.100214 12 H 2.154753 3.433753 3.920412 3.411710 2.218608 13 S 3.023161 2.703948 3.054882 2.663213 1.968237 14 O 3.643016 3.774670 4.383695 3.883072 2.751813 15 O 2.384810 1.470581 2.340250 2.836406 2.680110 16 H 4.917066 4.233594 2.774165 2.133425 3.495782 17 H 4.868971 4.616936 3.487942 2.135071 2.779279 18 H 4.571012 3.515701 2.130974 2.802838 4.253160 19 H 4.029357 2.784156 2.131813 3.498511 4.620600 6 7 8 9 10 6 C 0.000000 7 H 2.160454 0.000000 8 H 3.371726 2.497580 0.000000 9 C 4.166760 4.388416 2.708310 0.000000 10 C 3.699973 5.249615 4.662695 2.993164 0.000000 11 H 2.176516 4.313284 4.850580 4.662314 2.687786 12 H 1.085928 2.587511 4.330839 5.191025 4.449376 13 S 2.701335 3.940034 3.576574 4.192989 3.570441 14 O 3.128991 4.353855 4.580937 5.587604 4.749884 15 O 2.856322 3.146178 2.033100 3.303435 3.977154 16 H 4.602147 5.904447 4.968733 2.765261 1.080732 17 H 4.087657 5.905939 5.595587 4.072555 1.079430 18 H 4.870564 5.347271 3.789188 1.082046 2.781919 19 H 4.804305 4.550425 2.527652 1.080979 4.071531 11 12 13 14 15 11 H 0.000000 12 H 2.454641 0.000000 13 S 2.567429 3.465633 0.000000 14 O 2.978570 3.500021 1.448802 0.000000 15 O 3.662505 3.831800 1.655915 2.732451 0.000000 16 H 3.767865 5.408539 4.374026 5.655472 4.534884 17 H 2.521416 4.641519 3.924672 4.881379 4.688412 18 H 4.980830 5.846747 4.817543 6.239545 4.180849 19 H 5.592496 5.829926 4.825590 6.181274 3.628235 16 17 18 19 16 H 0.000000 17 H 1.799758 0.000000 18 H 2.183403 3.809561 0.000000 19 H 3.795093 5.150855 1.803630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079419 0.9807714 0.8732611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5334094957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000443 -0.000007 0.000362 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284492125546E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.73D-08 Max=4.31D-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 0.001446117 0.000954342 0.000429127 2 6 -0.003329710 0.000646116 -0.003894419 3 6 -0.001206685 0.000259053 -0.001189766 4 6 -0.001980662 0.000336926 -0.002550863 5 6 -0.006853731 -0.001021312 -0.010029869 6 6 0.000638190 0.000787963 -0.000824944 7 1 0.001098102 0.000256999 0.000378440 8 1 -0.000017926 -0.000012943 -0.000026214 9 6 0.000315634 -0.001553133 0.002479060 10 6 -0.000535650 -0.000019176 0.002860082 11 1 -0.000571694 -0.000040112 -0.000700601 12 1 0.001026882 0.000462337 0.000253020 13 16 0.009149108 0.013160641 0.009693686 14 8 0.002610949 -0.006016409 0.002446707 15 8 -0.001949131 -0.007685072 -0.000859221 16 1 0.000250573 -0.000067142 0.000906823 17 1 -0.000224332 0.000017048 -0.000032226 18 1 0.000250169 -0.000331044 0.000553861 19 1 -0.000116203 -0.000135079 0.000107318 ------------------------------------------------------------------- Cartesian Forces: Max 0.013160641 RMS 0.003452164 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 = 0.000003187 at pt 33 Maximum DWI gradient std dev = 0.007822597 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30199 NET REACTION COORDINATE UP TO THIS POINT = 3.33159 # 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 -0.092282 -1.569656 1.224784 2 6 0 0.544944 -1.459477 -0.129416 3 6 0 1.605872 -0.361735 -0.178353 4 6 0 1.091896 0.924440 0.358109 5 6 0 -0.295713 0.810581 0.925495 6 6 0 -0.519782 -0.406970 1.747394 7 1 0 -0.223074 -2.545962 1.668720 8 1 0 0.862139 -2.421524 -0.576362 9 6 0 2.788069 -0.529410 -0.773318 10 6 0 1.728647 2.092544 0.220470 11 1 0 -0.661581 1.736903 1.397120 12 1 0 -1.057772 -0.310791 2.685031 13 16 0 -1.287471 0.440101 -0.692734 14 8 0 -2.690683 0.443010 -0.325129 15 8 0 -0.480553 -0.977716 -1.053214 16 1 0 2.693938 2.191196 -0.255984 17 1 0 1.341914 3.033109 0.582468 18 1 0 3.522989 0.258323 -0.873293 19 1 0 3.113340 -1.467145 -1.201883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500685 0.000000 3 C 2.512289 1.527416 0.000000 4 C 2.893772 2.493972 1.485331 0.000000 5 C 2.407589 2.640588 2.491752 1.503445 0.000000 6 C 1.344513 2.400797 2.868615 2.510034 1.485987 7 H 1.080444 2.236871 3.395228 3.935802 3.438611 8 H 2.209237 1.107207 2.225822 3.481594 3.747359 9 C 3.656630 2.512218 1.334049 2.504158 3.767127 10 C 4.211429 3.760376 2.489501 1.337484 2.497703 11 H 3.359632 3.742040 3.468103 2.194156 1.101981 12 H 2.156208 3.436465 3.911082 3.400211 2.221301 13 S 3.023984 2.698791 3.046139 2.645797 1.933780 14 O 3.633832 3.758596 4.373733 3.873821 2.726729 15 O 2.385461 1.461897 2.344778 2.842995 2.673474 16 H 4.909145 4.238113 2.776215 2.132679 3.498571 17 H 4.863633 4.617929 3.489052 2.135259 2.781926 18 H 4.562195 3.517520 2.131374 2.805402 4.257125 19 H 4.021845 2.783326 2.131198 3.498498 4.619027 6 7 8 9 10 6 C 0.000000 7 H 2.160906 0.000000 8 H 3.371643 2.496711 0.000000 9 C 4.160632 4.370012 2.707045 0.000000 10 C 3.692493 5.236638 4.665039 2.997437 0.000000 11 H 2.176922 4.313813 4.848595 4.663374 2.687783 12 H 1.085287 2.593376 4.333352 5.176723 4.428794 13 S 2.694643 3.952972 3.580959 4.190044 3.558297 14 O 3.119395 4.358725 4.570691 5.582400 4.748591 15 O 2.858443 3.151923 2.028495 3.311073 3.991156 16 H 4.592601 5.886774 4.973461 2.770955 1.080984 17 H 4.081312 5.895351 5.596971 4.076893 1.079476 18 H 4.863601 5.325302 3.788123 1.081956 2.789327 19 H 4.798102 4.531652 2.523890 1.081118 4.075763 11 12 13 14 15 11 H 0.000000 12 H 2.451271 0.000000 13 S 2.537898 3.467838 0.000000 14 O 2.959317 3.506518 1.450567 0.000000 15 O 3.661429 3.840892 1.670709 2.726398 0.000000 16 H 3.768109 5.383757 4.371350 5.661720 4.555762 17 H 2.521467 4.621789 3.906852 4.877927 4.699314 18 H 4.985138 5.828288 4.817279 6.240538 4.193866 19 H 5.592027 5.817511 4.823273 6.172849 3.630111 16 17 18 19 16 H 0.000000 17 H 1.799941 0.000000 18 H 2.191892 3.817822 0.000000 19 H 3.801852 5.155011 1.803614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105468 0.9847021 0.8744614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7052617915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300919793808E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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=9.87D-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=9.44D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.06D-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=1.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001911718 0.000948769 0.000393090 2 6 -0.002104093 -0.000001105 -0.002521953 3 6 -0.001313431 0.000051093 -0.001336524 4 6 -0.001611701 0.000281174 -0.002292711 5 6 -0.003820079 -0.000145649 -0.005707579 6 6 0.000963578 0.001028513 -0.000854900 7 1 0.000762306 0.000259685 0.000278783 8 1 -0.000053781 -0.000028825 -0.000050955 9 6 0.000235607 -0.001457052 0.002419708 10 6 -0.000456499 -0.000043118 0.002769948 11 1 -0.000326202 0.000023509 -0.000390752 12 1 0.000664767 0.000323706 0.000072620 13 16 0.006109420 0.010275214 0.004581920 14 8 0.002400723 -0.005920122 0.002057632 15 8 -0.003457630 -0.005140249 -0.000944033 16 1 0.000145217 -0.000026801 0.000780939 17 1 -0.000176002 -0.000016598 0.000084399 18 1 0.000162314 -0.000266354 0.000454885 19 1 -0.000036232 -0.000145789 0.000205483 ------------------------------------------------------------------- Cartesian Forces: Max 0.010275214 RMS 0.002455085 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 = 0.000002018 at pt 33 Maximum DWI gradient std dev = 0.009025642 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30172 NET REACTION COORDINATE UP TO THIS POINT = 3.63331 # 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 -0.085639 -1.566081 1.225871 2 6 0 0.538566 -1.459471 -0.136948 3 6 0 1.601237 -0.361680 -0.183153 4 6 0 1.087363 0.925188 0.351217 5 6 0 -0.304870 0.811449 0.911183 6 6 0 -0.515891 -0.403547 1.744765 7 1 0 -0.197998 -2.539903 1.679882 8 1 0 0.858747 -2.422807 -0.579614 9 6 0 2.788893 -0.534355 -0.765258 10 6 0 1.727547 2.092635 0.229667 11 1 0 -0.670116 1.738111 1.385834 12 1 0 -1.038399 -0.300577 2.689890 13 16 0 -1.281206 0.451427 -0.689419 14 8 0 -2.685320 0.428024 -0.320397 15 8 0 -0.490114 -0.988282 -1.055033 16 1 0 2.701088 2.191760 -0.229782 17 1 0 1.336009 3.032350 0.588936 18 1 0 3.529237 0.249262 -0.856434 19 1 0 3.113210 -1.473343 -1.192110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502755 0.000000 3 C 2.506289 1.528578 0.000000 4 C 2.889183 2.495211 1.485142 0.000000 5 C 2.408266 2.639515 2.491395 1.504929 0.000000 6 C 1.343821 2.401603 2.863714 2.505582 1.488491 7 H 1.080315 2.238466 3.384199 3.927386 3.440041 8 H 2.210344 1.107468 2.226369 3.482497 3.746585 9 C 3.645818 2.512883 1.333862 2.504393 3.767362 10 C 4.203126 3.763713 2.491994 1.336990 2.497322 11 H 3.359299 3.742232 3.468413 2.195452 1.103358 12 H 2.156990 3.438149 3.902025 3.389802 2.222266 13 S 3.027879 2.695983 3.037422 2.630113 1.909129 14 O 3.622946 3.740285 4.360853 3.864114 2.707461 15 O 2.387462 1.457080 2.350863 2.850850 2.671958 16 H 4.899606 4.244596 2.780629 2.132105 3.498977 17 H 4.855135 4.619445 3.490832 2.135057 2.780059 18 H 4.549593 3.518741 2.131605 2.806786 4.259214 19 H 4.010969 2.782509 2.130693 3.498409 4.618159 6 7 8 9 10 6 C 0.000000 7 H 2.160853 0.000000 8 H 3.371911 2.497147 0.000000 9 C 4.151979 4.349994 2.706691 0.000000 10 C 3.682317 5.222188 4.668936 3.002900 0.000000 11 H 2.176997 4.314019 4.849087 4.664337 2.685367 12 H 1.084840 2.596338 4.335053 5.161479 4.408018 13 S 2.691085 3.966734 3.585063 4.188463 3.548363 14 O 3.108509 4.358495 4.555748 5.575938 4.748357 15 O 2.860324 3.157946 2.025663 3.322936 4.007558 16 H 4.580765 5.868573 4.981047 2.779594 1.081065 17 H 4.070733 5.881611 5.599288 4.082413 1.079556 18 H 4.853397 5.301379 3.787888 1.081886 2.797093 19 H 4.789581 4.511096 2.521753 1.081242 4.081386 11 12 13 14 15 11 H 0.000000 12 H 2.447947 0.000000 13 S 2.517074 3.470475 0.000000 14 O 2.947643 3.507854 1.451985 0.000000 15 O 3.663803 3.846818 1.682933 2.713770 0.000000 16 H 3.765771 5.359104 4.370205 5.668542 4.580117 17 H 2.516871 4.600025 3.891680 4.876524 4.711989 18 H 4.987886 5.808790 4.817585 6.240193 4.210242 19 H 5.592208 5.803548 4.823726 6.164255 3.638409 16 17 18 19 16 H 0.000000 17 H 1.800092 0.000000 18 H 2.202685 3.826869 0.000000 19 H 3.811679 5.160605 1.803642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6121095 0.9882688 0.8756557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8499274643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000432 0.000005 0.000633 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312545992605E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=9.60D-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=1.02D-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 0.001812617 0.000917251 0.000233751 2 6 -0.001620334 -0.000010052 -0.001823503 3 6 -0.001193868 0.000006040 -0.001424100 4 6 -0.000897441 0.000298584 -0.001701002 5 6 -0.001608945 0.000448869 -0.002677482 6 6 0.001126920 0.000995773 -0.000565167 7 1 0.000504994 0.000222285 0.000165782 8 1 -0.000099754 -0.000016043 -0.000084125 9 6 0.000180614 -0.001327008 0.002214636 10 6 -0.000133351 -0.000005286 0.002448633 11 1 -0.000127133 0.000052030 -0.000166874 12 1 0.000398636 0.000197019 0.000012966 13 16 0.003315585 0.007095187 0.000951010 14 8 0.001926251 -0.005442682 0.001482825 15 8 -0.003669616 -0.003056866 -0.000451421 16 1 0.000061443 0.000017310 0.000559657 17 1 -0.000092150 -0.000036223 0.000198446 18 1 0.000100903 -0.000212847 0.000372965 19 1 0.000014629 -0.000143342 0.000253003 ------------------------------------------------------------------- Cartesian Forces: Max 0.007095187 RMS 0.001699591 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 = 0.000000951 at pt 33 Maximum DWI gradient std dev = 0.009979986 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30117 NET REACTION COORDINATE UP TO THIS POINT = 3.93448 # 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 -0.077886 -1.561563 1.226496 2 6 0 0.531594 -1.458886 -0.144699 3 6 0 1.595717 -0.361457 -0.189644 4 6 0 1.084334 0.926334 0.344664 5 6 0 -0.309577 0.814293 0.902023 6 6 0 -0.510216 -0.399074 1.742765 7 1 0 -0.175503 -2.532902 1.688877 8 1 0 0.852271 -2.423210 -0.585320 9 6 0 2.790051 -0.540549 -0.755447 10 6 0 1.728031 2.093063 0.240538 11 1 0 -0.673781 1.741004 1.379208 12 1 0 -1.021439 -0.292005 2.693300 13 16 0 -1.276879 0.461741 -0.689348 14 8 0 -2.680086 0.409549 -0.315986 15 8 0 -0.502703 -0.996468 -1.056082 16 1 0 2.707309 2.194338 -0.205815 17 1 0 1.333309 3.030508 0.602649 18 1 0 3.535683 0.239039 -0.837275 19 1 0 3.114806 -1.481508 -1.177819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504055 0.000000 3 C 2.499331 1.529291 0.000000 4 C 2.884097 2.496853 1.485060 0.000000 5 C 2.409077 2.640178 2.490838 1.505387 0.000000 6 C 1.343438 2.402309 2.858422 2.500796 1.489752 7 H 1.080196 2.239530 3.373609 3.919236 3.441050 8 H 2.211403 1.107656 2.227127 3.483987 3.747466 9 C 3.632579 2.513362 1.333657 2.504288 3.767028 10 C 4.194012 3.767786 2.495442 1.336579 2.494927 11 H 3.359369 3.743597 3.468755 2.196574 1.104148 12 H 2.157217 3.439151 3.894316 3.381526 2.222457 13 S 3.033447 2.693701 3.029714 2.619228 1.895370 14 O 3.610537 3.719580 4.346597 3.856733 2.695678 15 O 2.389553 1.454036 2.357397 2.859711 2.674009 16 H 4.890360 4.252472 2.787111 2.131879 3.497632 17 H 4.844354 4.621248 3.493138 2.134500 2.774943 18 H 4.534225 3.519540 2.131546 2.806860 4.259354 19 H 3.997552 2.782236 2.130407 3.498353 4.617667 6 7 8 9 10 6 C 0.000000 7 H 2.160592 0.000000 8 H 3.372459 2.498064 0.000000 9 C 4.141599 4.328822 2.707092 0.000000 10 C 3.671127 5.207751 4.673940 3.009283 0.000000 11 H 2.176892 4.313982 4.850658 4.664801 2.681271 12 H 1.084587 2.597324 4.336147 5.146172 4.389096 13 S 2.691458 3.979556 3.587066 4.189138 3.543357 14 O 3.098493 4.353209 4.535924 5.569400 4.751361 15 O 2.861901 3.162671 2.023157 3.337735 4.025245 16 H 4.568940 5.852116 4.990685 2.790797 1.080960 17 H 4.057151 5.865827 5.602294 4.088883 1.079691 18 H 4.840774 5.276173 3.788370 1.081859 2.804762 19 H 4.779358 4.488820 2.521293 1.081327 4.088085 11 12 13 14 15 11 H 0.000000 12 H 2.445573 0.000000 13 S 2.505826 3.475009 0.000000 14 O 2.944778 3.507006 1.452967 0.000000 15 O 3.667923 3.850093 1.691217 2.695482 0.000000 16 H 3.761593 5.337633 4.371436 5.676411 4.605255 17 H 2.508839 4.577635 3.883414 4.880641 4.726401 18 H 4.988816 5.789156 4.819983 6.239920 4.228820 19 H 5.592527 5.788696 4.827186 6.156267 3.651911 16 17 18 19 16 H 0.000000 17 H 1.800186 0.000000 18 H 2.215432 3.836161 0.000000 19 H 3.823963 5.167406 1.803716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6130152 0.9909045 0.8765733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9578107259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320873152183E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.25D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.30D-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 0.001363789 0.000824703 0.000032037 2 6 -0.001280667 0.000186687 -0.001362569 3 6 -0.000856687 0.000074121 -0.001301446 4 6 -0.000276098 0.000364111 -0.001095495 5 6 -0.000501336 0.000614721 -0.001258401 6 6 0.001122306 0.000871243 -0.000259571 7 1 0.000316608 0.000164370 0.000075953 8 1 -0.000110240 0.000006232 -0.000091227 9 6 0.000150549 -0.001160817 0.001890907 10 6 0.000284934 0.000010554 0.002009145 11 1 -0.000029858 0.000054177 -0.000075212 12 1 0.000262557 0.000123448 0.000014063 13 16 0.001273685 0.004364077 -0.000449501 14 8 0.001291380 -0.004631187 0.000887060 15 8 -0.003145683 -0.001547879 -0.000154547 16 1 0.000045565 0.000032509 0.000346082 17 1 -0.000001760 -0.000043709 0.000247526 18 1 0.000070099 -0.000181974 0.000305416 19 1 0.000020857 -0.000125387 0.000239781 ------------------------------------------------------------------- Cartesian Forces: Max 0.004631187 RMS 0.001192099 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 = 0.000000324 at pt 26 Maximum DWI gradient std dev = 0.010273806 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30159 NET REACTION COORDINATE UP TO THIS POINT = 4.23607 # 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 -0.070543 -1.556250 1.226173 2 6 0 0.524350 -1.456984 -0.152648 3 6 0 1.590361 -0.360636 -0.196912 4 6 0 1.083302 0.928210 0.338984 5 6 0 -0.311233 0.818376 0.895529 6 6 0 -0.503025 -0.393661 1.741541 7 1 0 -0.156784 -2.525608 1.694684 8 1 0 0.844014 -2.422105 -0.592690 9 6 0 2.791731 -0.547835 -0.744450 10 6 0 1.731452 2.093586 0.252416 11 1 0 -0.674400 1.745131 1.374265 12 1 0 -1.004570 -0.283941 2.696751 13 16 0 -1.275106 0.470064 -0.690777 14 8 0 -2.676262 0.388709 -0.312485 15 8 0 -0.516229 -1.001708 -1.056871 16 1 0 2.714227 2.197247 -0.185269 17 1 0 1.336115 3.028070 0.621916 18 1 0 3.543216 0.227100 -0.816292 19 1 0 3.116775 -1.491324 -1.161060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504958 0.000000 3 C 2.492642 1.529809 0.000000 4 C 2.879411 2.498656 1.485065 0.000000 5 C 2.409586 2.640859 2.489891 1.505501 0.000000 6 C 1.343227 2.402937 2.853235 2.496185 1.490487 7 H 1.080090 2.240209 3.364186 3.912109 3.441618 8 H 2.212324 1.107826 2.227852 3.485668 3.748347 9 C 3.618407 2.513523 1.333466 2.504250 3.766225 10 C 4.185295 3.771965 2.499002 1.336298 2.492453 11 H 3.359419 3.744597 3.468716 2.197426 1.104515 12 H 2.157262 3.439870 3.887523 3.374550 2.222660 13 S 3.038358 2.690936 3.024048 2.613884 1.888581 14 O 3.597236 3.698114 4.333468 3.853542 2.690218 15 O 2.391327 1.451792 2.363942 2.869058 2.677050 16 H 4.882198 4.260285 2.793918 2.131950 3.496115 17 H 4.833198 4.623270 3.495490 2.133864 2.769724 18 H 4.517882 3.519960 2.131364 2.806670 4.258723 19 H 3.982724 2.781860 2.130253 3.498470 4.616873 6 7 8 9 10 6 C 0.000000 7 H 2.160388 0.000000 8 H 3.373089 2.498877 0.000000 9 C 4.130294 4.307516 2.707308 0.000000 10 C 3.660161 5.194471 4.679018 3.015798 0.000000 11 H 2.176854 4.313909 4.851839 4.664838 2.677329 12 H 1.084442 2.597682 4.336983 5.130634 4.371868 13 S 2.694124 3.989376 3.586771 4.192632 3.544690 14 O 3.090968 4.343932 4.513483 5.564409 4.759586 15 O 2.863740 3.165838 2.020706 3.353537 4.043161 16 H 4.558082 5.838004 5.000210 2.802529 1.080814 17 H 4.042801 5.850036 5.605518 4.095469 1.079853 18 H 4.826999 5.250943 3.788664 1.081858 2.812187 19 H 4.767904 4.465557 2.520881 1.081383 4.094950 11 12 13 14 15 11 H 0.000000 12 H 2.444405 0.000000 13 S 2.500209 3.480957 0.000000 14 O 2.948298 3.507494 1.453603 0.000000 15 O 3.671589 3.852706 1.695887 2.674530 0.000000 16 H 3.757572 5.319003 4.376468 5.687210 4.629130 17 H 2.500827 4.555565 3.883946 4.892699 4.742216 18 H 4.989112 5.769315 4.826076 6.241942 4.248169 19 H 5.592452 5.772865 4.832890 6.149299 3.667329 16 17 18 19 16 H 0.000000 17 H 1.800279 0.000000 18 H 2.228652 3.845148 0.000000 19 H 3.836635 5.174425 1.803801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142727 0.9922660 0.8768943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0276632821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326936912621E-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=7.52D-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 0.000869105 0.000703412 -0.000129487 2 6 -0.000925744 0.000316922 -0.001008784 3 6 -0.000461188 0.000133825 -0.001004373 4 6 0.000063640 0.000405689 -0.000694251 5 6 -0.000088548 0.000577859 -0.000746993 6 6 0.000980696 0.000757761 -0.000117690 7 1 0.000185286 0.000113193 0.000022028 8 1 -0.000089524 0.000021075 -0.000076297 9 6 0.000124748 -0.000955137 0.001520455 10 6 0.000614037 -0.000045948 0.001565419 11 1 0.000002028 0.000050997 -0.000051870 12 1 0.000199240 0.000091370 0.000013133 13 16 -0.000076424 0.002414962 -0.000489107 14 8 0.000658044 -0.003666559 0.000472512 15 8 -0.002239639 -0.000621782 -0.000146663 16 1 0.000063688 0.000012913 0.000219046 17 1 0.000064456 -0.000048815 0.000217390 18 1 0.000049112 -0.000161088 0.000240857 19 1 0.000006987 -0.000100649 0.000194673 ------------------------------------------------------------------- Cartesian Forces: Max 0.003666559 RMS 0.000833592 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 = 0.000000160 at pt 25 Maximum DWI gradient std dev = 0.012470785 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30203 NET REACTION COORDINATE UP TO THIS POINT = 4.53810 # 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 -0.064491 -1.550151 1.224633 2 6 0 0.517547 -1.453808 -0.160652 3 6 0 1.586046 -0.359248 -0.203865 4 6 0 1.083942 0.930825 0.333895 5 6 0 -0.311300 0.823435 0.889527 6 6 0 -0.494918 -0.387141 1.740458 7 1 0 -0.142302 -2.518022 1.697480 8 1 0 0.835636 -2.419662 -0.600614 9 6 0 2.794079 -0.555947 -0.732714 10 6 0 1.738585 2.093554 0.264899 11 1 0 -0.673437 1.750522 1.368766 12 1 0 -0.986823 -0.275083 2.700269 13 16 0 -1.276353 0.476114 -0.692106 14 8 0 -2.674869 0.366498 -0.309552 15 8 0 -0.528375 -1.003980 -1.058419 16 1 0 2.724252 2.197924 -0.165826 17 1 0 1.345097 3.025449 0.643145 18 1 0 3.552109 0.213451 -0.794441 19 1 0 3.118371 -1.502379 -1.143311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505678 0.000000 3 C 2.486590 1.530235 0.000000 4 C 2.875336 2.500371 1.485120 0.000000 5 C 2.409797 2.641155 2.488808 1.505643 0.000000 6 C 1.343107 2.403556 2.848083 2.491636 1.491071 7 H 1.080006 2.240671 3.355980 3.906096 3.441901 8 H 2.213098 1.107980 2.228414 3.487223 3.748821 9 C 3.604313 2.513167 1.333310 2.504539 3.765334 10 C 4.177171 3.775686 2.501848 1.336134 2.491062 11 H 3.359469 3.745035 3.468365 2.198008 1.104673 12 H 2.157313 3.440551 3.880816 3.367790 2.223029 13 S 3.041094 2.687958 3.021512 2.613510 1.885079 14 O 3.583482 3.677934 4.323572 3.855016 2.689431 15 O 2.392868 1.449925 2.369962 2.877773 2.679750 16 H 4.874273 4.266699 2.799302 2.132106 3.495364 17 H 4.822985 4.625437 3.497378 2.133374 2.766446 18 H 4.501860 3.519944 2.131236 2.807065 4.258375 19 H 3.967373 2.780695 2.130100 3.498788 4.615678 6 7 8 9 10 6 C 0.000000 7 H 2.160287 0.000000 8 H 3.373741 2.499454 0.000000 9 C 4.118565 4.286947 2.706729 0.000000 10 C 3.649610 5.182341 4.683326 3.021449 0.000000 11 H 2.177068 4.314003 4.852441 4.664727 2.674704 12 H 1.084327 2.597995 4.337788 5.114634 4.355378 13 S 2.696890 3.995127 3.585301 4.199431 3.552720 14 O 3.085887 4.331573 4.491219 5.562317 4.774022 15 O 2.866238 3.168020 2.018482 3.368312 4.060171 16 H 4.547475 5.824877 5.007795 2.812480 1.080720 17 H 4.029332 5.835585 5.608539 4.101090 1.079968 18 H 4.812987 5.226785 3.788149 1.081846 2.818839 19 H 4.755600 4.442253 2.519287 1.081428 4.100926 11 12 13 14 15 11 H 0.000000 12 H 2.444215 0.000000 13 S 2.496961 3.486594 0.000000 14 O 2.956011 3.510007 1.454033 0.000000 15 O 3.674172 3.856060 1.698332 2.654514 0.000000 16 H 3.754921 5.301165 4.387077 5.703095 4.650645 17 H 2.495284 4.534658 3.892814 4.913021 4.758310 18 H 4.989717 5.749223 4.836683 6.247703 4.266400 19 H 5.591931 5.756039 4.840621 6.144060 3.681625 16 17 18 19 16 H 0.000000 17 H 1.800361 0.000000 18 H 2.240232 3.852906 0.000000 19 H 3.847473 5.180458 1.803860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168269 0.9922129 0.8763751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0619658240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000586 -0.000002 0.000755 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331313074266E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=3.83D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-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 0.000477833 0.000585298 -0.000207806 2 6 -0.000583664 0.000328816 -0.000709451 3 6 -0.000132369 0.000127599 -0.000674606 4 6 0.000207826 0.000389102 -0.000462146 5 6 0.000032447 0.000500430 -0.000556860 6 6 0.000739309 0.000652361 -0.000108032 7 1 0.000098351 0.000077675 -0.000002861 8 1 -0.000060714 0.000023753 -0.000054617 9 6 0.000105429 -0.000726436 0.001158161 10 6 0.000759708 -0.000157440 0.001162878 11 1 0.000011040 0.000047189 -0.000047147 12 1 0.000149504 0.000073544 -0.000000930 13 16 -0.000888854 0.001164021 -0.000197920 14 8 0.000189257 -0.002728187 0.000322256 15 8 -0.001298580 -0.000080691 -0.000256351 16 1 0.000075147 -0.000019277 0.000157173 17 1 0.000092940 -0.000048374 0.000154405 18 1 0.000027640 -0.000135250 0.000177336 19 1 -0.000002250 -0.000074132 0.000146519 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728187 RMS 0.000585898 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 = 0.017185177 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30184 NET REACTION COORDINATE UP TO THIS POINT = 4.83994 # 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 -0.060267 -1.543298 1.221953 2 6 0 0.511915 -1.449820 -0.168250 3 6 0 1.583429 -0.357754 -0.209637 4 6 0 1.085850 0.933729 0.329142 5 6 0 -0.310650 0.829391 0.882889 6 6 0 -0.487168 -0.379464 1.738691 7 1 0 -0.132397 -2.509976 1.698002 8 1 0 0.828129 -2.416495 -0.608057 9 6 0 2.797271 -0.564349 -0.720808 10 6 0 1.749238 2.092292 0.277451 11 1 0 -0.671475 1.757305 1.361654 12 1 0 -0.969967 -0.264946 2.702699 13 16 0 -1.280820 0.479861 -0.692793 14 8 0 -2.676138 0.343971 -0.305769 15 8 0 -0.537119 -1.003124 -1.061520 16 1 0 2.738321 2.194696 -0.145785 17 1 0 1.359396 3.022676 0.663235 18 1 0 3.561847 0.199184 -0.773230 19 1 0 3.120000 -1.513888 -1.125519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506252 0.000000 3 C 2.481270 1.530511 0.000000 4 C 2.871648 2.501621 1.485191 0.000000 5 C 2.409836 2.641270 2.488063 1.505900 0.000000 6 C 1.343046 2.404216 2.843207 2.487105 1.491605 7 H 1.079949 2.240973 3.348910 3.900898 3.442027 8 H 2.213743 1.108098 2.228818 3.488375 3.749068 9 C 3.591405 2.512416 1.333188 2.505113 3.764774 10 C 4.169401 3.778383 2.503491 1.336047 2.490906 11 H 3.359623 3.745219 3.467999 2.198306 1.104733 12 H 2.157394 3.441257 3.874293 3.361098 2.223506 13 S 3.041246 2.685650 3.023071 2.617532 1.883129 14 O 3.569104 3.660639 4.318051 3.860503 2.691482 15 O 2.394457 1.448427 2.374643 2.884331 2.681441 16 H 4.865738 4.270818 2.802294 2.132194 3.495490 17 H 4.814118 4.627398 3.498485 2.133107 2.765466 18 H 4.487395 3.519560 2.131187 2.808085 4.258653 19 H 3.952922 2.778953 2.129915 3.499233 4.614544 6 7 8 9 10 6 C 0.000000 7 H 2.160231 0.000000 8 H 3.374423 2.499851 0.000000 9 C 4.107415 4.268379 2.705674 0.000000 10 C 3.639548 5.171013 4.686333 3.025332 0.000000 11 H 2.177592 4.314327 4.852749 4.664646 2.673493 12 H 1.084214 2.598288 4.338596 5.099228 4.339640 13 S 2.698229 3.996736 3.583814 4.209749 3.566869 14 O 3.081358 4.316333 4.471178 5.563767 4.793821 15 O 2.869256 3.170073 2.016717 3.380349 4.074539 16 H 4.536665 5.811583 5.012545 2.818946 1.080694 17 H 4.017581 5.822922 5.610971 4.104851 1.080009 18 H 4.799907 5.205187 3.787119 1.081807 2.823711 19 H 4.743657 4.420695 2.516969 1.081466 4.105100 11 12 13 14 15 11 H 0.000000 12 H 2.444790 0.000000 13 S 2.494778 3.490091 0.000000 14 O 2.965887 3.511792 1.454361 0.000000 15 O 3.675567 3.860260 1.699499 2.638413 0.000000 16 H 3.753717 5.283474 4.403790 5.724259 4.668311 17 H 2.492668 4.515950 3.908383 4.939632 4.772694 18 H 4.990640 5.730170 4.851461 6.257151 4.281376 19 H 5.591244 5.739594 4.850722 6.141566 3.693168 16 17 18 19 16 H 0.000000 17 H 1.800415 0.000000 18 H 2.248100 3.858281 0.000000 19 H 3.854758 5.184571 1.803871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212447 0.9907789 0.8749777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0681278285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000656 -0.000009 0.000693 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334454744371E-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 0.000205271 0.000473231 -0.000211218 2 6 -0.000319771 0.000277587 -0.000463902 3 6 0.000074215 0.000077517 -0.000403907 4 6 0.000255039 0.000329092 -0.000315825 5 6 0.000053235 0.000412417 -0.000464484 6 6 0.000455817 0.000539927 -0.000147330 7 1 0.000043800 0.000053848 -0.000009714 8 1 -0.000038338 0.000019586 -0.000035140 9 6 0.000101265 -0.000512421 0.000838260 10 6 0.000721126 -0.000254625 0.000819804 11 1 0.000012913 0.000041106 -0.000045751 12 1 0.000096749 0.000059037 -0.000015530 13 16 -0.001214994 0.000449468 -0.000024968 14 8 -0.000031857 -0.001944567 0.000383007 15 8 -0.000579253 0.000214578 -0.000349129 16 1 0.000065098 -0.000042223 0.000120210 17 1 0.000090141 -0.000041997 0.000098006 18 1 0.000012354 -0.000102343 0.000122026 19 1 -0.000002812 -0.000049217 0.000105586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944567 RMS 0.000429413 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 = 0.022958766 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30165 NET REACTION COORDINATE UP TO THIS POINT = 5.14159 # 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 -0.058360 -1.535952 1.218424 2 6 0 0.507750 -1.445539 -0.174938 3 6 0 1.582724 -0.356663 -0.213767 4 6 0 1.088667 0.936351 0.324742 5 6 0 -0.309734 0.835951 0.875248 6 6 0 -0.481362 -0.370942 1.735669 7 1 0 -0.127417 -2.501575 1.696994 8 1 0 0.821750 -2.413229 -0.614268 9 6 0 2.801328 -0.572415 -0.709358 10 6 0 1.762047 2.089687 0.289284 11 1 0 -0.668860 1.765251 1.352645 12 1 0 -0.956985 -0.253766 2.702791 13 16 0 -1.287834 0.481606 -0.693111 14 8 0 -2.679056 0.322067 -0.299231 15 8 0 -0.541577 -0.999305 -1.066451 16 1 0 2.755156 2.187857 -0.125492 17 1 0 1.376673 3.019695 0.680387 18 1 0 3.571692 0.185704 -0.753911 19 1 0 3.122313 -1.524888 -1.108578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506690 0.000000 3 C 2.476903 1.530597 0.000000 4 C 2.868209 2.502108 1.485250 0.000000 5 C 2.409748 2.641281 2.487907 1.506209 0.000000 6 C 1.343027 2.404895 2.839182 2.482886 1.492102 7 H 1.079919 2.241156 3.343088 3.896315 3.442032 8 H 2.214265 1.108166 2.229113 3.488935 3.749145 9 C 3.580861 2.511663 1.333100 2.505782 3.764728 10 C 4.162023 3.779760 2.503966 1.335994 2.491482 11 H 3.359861 3.745276 3.467823 2.198310 1.104752 12 H 2.157515 3.441961 3.868724 3.355025 2.224035 13 S 3.039098 2.684494 3.028624 2.624991 1.882018 14 O 3.552965 3.646314 4.316334 3.868129 2.693912 15 O 2.396277 1.447413 2.377543 2.887885 2.681812 16 H 4.856823 4.272569 2.803029 2.132173 3.496095 17 H 4.806529 4.628706 3.498823 2.133015 2.765986 18 H 4.475654 3.519077 2.131176 2.809336 4.259395 19 H 3.941033 2.777395 2.129735 3.499688 4.613900 6 7 8 9 10 6 C 0.000000 7 H 2.160178 0.000000 8 H 3.375091 2.500131 0.000000 9 C 4.098146 4.253203 2.704878 0.000000 10 C 3.630372 5.160562 4.687943 3.027239 0.000000 11 H 2.178344 4.314805 4.852871 4.664627 2.673070 12 H 1.084100 2.598548 4.339361 5.086179 4.325497 13 S 2.697445 3.994814 3.582824 4.222851 3.585080 14 O 3.074238 4.297526 4.453845 5.568025 4.816038 15 O 2.872341 3.172534 2.015517 3.388918 4.084920 16 H 4.526193 5.798401 5.014673 2.821725 1.080714 17 H 4.007784 5.812073 5.612551 4.106615 1.079995 18 H 4.789061 5.187659 3.786308 1.081753 2.826344 19 H 4.733688 4.402942 2.515171 1.081487 4.107249 11 12 13 14 15 11 H 0.000000 12 H 2.445883 0.000000 13 S 2.493189 3.490328 0.000000 14 O 2.975291 3.508454 1.454679 0.000000 15 O 3.675731 3.864658 1.699818 2.627445 0.000000 16 H 3.753315 5.266944 4.424845 5.748218 4.681010 17 H 2.491940 4.500181 3.927848 4.968479 4.783669 18 H 4.991476 5.714091 4.868906 6.268745 4.291958 19 H 5.590674 5.725641 4.862924 6.141837 3.701635 16 17 18 19 16 H 0.000000 17 H 1.800448 0.000000 18 H 2.251723 3.860936 0.000000 19 H 3.858204 5.186607 1.803844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274668 0.9883887 0.8729839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0631605779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000651 -0.000003 0.000585 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336739144820E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 0.000026859 0.000364924 -0.000185071 2 6 -0.000159843 0.000212154 -0.000291669 3 6 0.000154048 0.000027645 -0.000216139 4 6 0.000248777 0.000256781 -0.000212894 5 6 0.000048276 0.000325386 -0.000390245 6 6 0.000212311 0.000422920 -0.000177064 7 1 0.000010525 0.000037111 -0.000009925 8 1 -0.000024229 0.000014443 -0.000020952 9 6 0.000098314 -0.000346543 0.000585508 10 6 0.000572930 -0.000278126 0.000543489 11 1 0.000012215 0.000032725 -0.000042596 12 1 0.000049294 0.000045770 -0.000020492 13 16 -0.001163147 0.000099466 0.000013678 14 8 -0.000044023 -0.001361733 0.000497703 15 8 -0.000159609 0.000329090 -0.000376758 16 1 0.000040196 -0.000048156 0.000091217 17 1 0.000071564 -0.000032674 0.000057957 18 1 0.000005988 -0.000070471 0.000080711 19 1 -0.000000447 -0.000030712 0.000073543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361733 RMS 0.000325809 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 = 0.027848793 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30185 NET REACTION COORDINATE UP TO THIS POINT = 5.44345 # 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 -0.059065 -1.528522 1.214210 2 6 0 0.504758 -1.441315 -0.180640 3 6 0 1.583521 -0.356159 -0.216266 4 6 0 1.092042 0.938481 0.320788 5 6 0 -0.308693 0.842767 0.866883 6 6 0 -0.478312 -0.362094 1.731337 7 1 0 -0.127551 -2.493219 1.694705 8 1 0 0.816336 -2.410195 -0.619119 9 6 0 2.805949 -0.579880 -0.698588 10 6 0 1.775249 2.086327 0.299630 11 1 0 -0.665875 1.773871 1.342231 12 1 0 -0.949423 -0.242183 2.700220 13 16 0 -1.296052 0.481954 -0.693420 14 8 0 -2.682007 0.301126 -0.288935 15 8 0 -0.542300 -0.993267 -1.073035 16 1 0 2.772535 2.179148 -0.106334 17 1 0 1.394243 3.016752 0.693901 18 1 0 3.581144 0.173582 -0.736661 19 1 0 3.125336 -1.534939 -1.092889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507019 0.000000 3 C 2.473617 1.530543 0.000000 4 C 2.865197 2.501952 1.485285 0.000000 5 C 2.409556 2.641219 2.488194 1.506466 0.000000 6 C 1.343035 2.405578 2.836256 2.479346 1.492562 7 H 1.079911 2.241258 3.338652 3.892509 3.441934 8 H 2.214672 1.108185 2.229333 3.488993 3.749087 9 C 3.573098 2.511140 1.333049 2.506398 3.765053 10 C 4.155514 3.780088 2.503727 1.335953 2.492194 11 H 3.360120 3.745256 3.467813 2.198066 1.104758 12 H 2.157691 3.442661 3.864541 3.350111 2.224584 13 S 3.034995 2.684180 3.036782 2.634393 1.881385 14 O 3.533677 3.633634 4.316483 3.875749 2.694793 15 O 2.398228 1.446874 2.378880 2.888852 2.681208 16 H 4.848568 4.272715 2.802432 2.132076 3.496718 17 H 4.800244 4.629295 3.498680 2.133014 2.766970 18 H 4.467010 3.518694 2.131182 2.810498 4.260281 19 H 3.932323 2.776400 2.129598 3.500083 4.613757 6 7 8 9 10 6 C 0.000000 7 H 2.160109 0.000000 8 H 3.375719 2.500319 0.000000 9 C 4.091252 4.241951 2.704613 0.000000 10 C 3.622581 5.151614 4.688531 3.027779 0.000000 11 H 2.179204 4.315333 4.852861 4.664618 2.672777 12 H 1.084000 2.598788 4.340068 5.076294 4.313772 13 S 2.694543 3.990011 3.582210 4.237208 3.604588 14 O 3.062292 4.274159 4.438320 5.573298 4.837405 15 O 2.875235 3.175257 2.014849 3.394388 4.091350 16 H 4.516963 5.786645 5.015151 2.822077 1.080741 17 H 3.999917 5.803210 5.613355 4.107031 1.079957 18 H 4.780915 5.174726 3.786012 1.081703 2.827322 19 H 4.726321 4.389790 2.514361 1.081489 4.107970 11 12 13 14 15 11 H 0.000000 12 H 2.447245 0.000000 13 S 2.491997 3.487308 0.000000 14 O 2.982360 3.497438 1.455053 0.000000 15 O 3.675029 3.868763 1.699566 2.620804 0.000000 16 H 3.753033 5.252862 4.447307 5.771684 4.689015 17 H 2.491821 4.487621 3.948107 4.995639 4.790878 18 H 4.991983 5.701846 4.887126 6.280429 4.298543 19 H 5.590289 5.715117 4.876075 6.143510 3.707473 16 17 18 19 16 H 0.000000 17 H 1.800457 0.000000 18 H 2.252433 3.861692 0.000000 19 H 3.859042 5.187215 1.803803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348701 0.9857365 0.8708336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0659857355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000566 0.000010 0.000455 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338414611475E-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=1.07D-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=5.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072334 0.000264057 -0.000155887 2 6 -0.000081471 0.000153834 -0.000186478 3 6 0.000153395 -0.000002405 -0.000102324 4 6 0.000207821 0.000187292 -0.000138513 5 6 0.000039773 0.000244380 -0.000305044 6 6 0.000060220 0.000307793 -0.000172200 7 1 -0.000007789 0.000024848 -0.000009571 8 1 -0.000015897 0.000010762 -0.000012276 9 6 0.000080712 -0.000232180 0.000405939 10 6 0.000399548 -0.000232571 0.000328310 11 1 0.000010676 0.000023411 -0.000035658 12 1 0.000017913 0.000033163 -0.000018151 13 16 -0.000931586 -0.000040320 0.000020420 14 8 0.000042775 -0.000942396 0.000524212 15 8 0.000026384 0.000329793 -0.000342417 16 1 0.000016243 -0.000041304 0.000064725 17 1 0.000049925 -0.000022376 0.000031165 18 1 0.000003113 -0.000046788 0.000053273 19 1 0.000000578 -0.000018995 0.000050475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942396 RMS 0.000244565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.032077813 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30228 NET REACTION COORDINATE UP TO THIS POINT = 5.74573 # 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 -0.062178 -1.521388 1.209313 2 6 0 0.502393 -1.437264 -0.185702 3 6 0 1.585177 -0.356165 -0.217408 4 6 0 1.095652 0.940227 0.317245 5 6 0 -0.307496 0.849563 0.858417 6 6 0 -0.477664 -0.353431 1.726087 7 1 0 -0.132292 -2.485373 1.691024 8 1 0 0.811514 -2.407390 -0.623126 9 6 0 2.810807 -0.586942 -0.688084 10 6 0 1.787612 2.082940 0.307831 11 1 0 -0.662620 1.782645 1.331415 12 1 0 -0.946533 -0.230925 2.695644 13 16 0 -1.304380 0.481601 -0.693715 14 8 0 -2.683931 0.280917 -0.275385 15 8 0 -0.540483 -0.985732 -1.080901 16 1 0 2.788765 2.170228 -0.089802 17 1 0 1.410419 3.014260 0.703533 18 1 0 3.590159 0.162431 -0.720531 19 1 0 3.128750 -1.544298 -1.077940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507277 0.000000 3 C 2.471246 1.530426 0.000000 4 C 2.862850 2.501475 1.485302 0.000000 5 C 2.409298 2.641152 2.488652 1.506622 0.000000 6 C 1.343059 2.406272 2.834166 2.476633 1.492985 7 H 1.079920 2.241307 3.335467 3.889711 3.441762 8 H 2.214987 1.108169 2.229503 3.488778 3.748985 9 C 3.567541 2.510818 1.333027 2.506928 3.765504 10 C 4.150371 3.779841 2.503215 1.335923 2.492758 11 H 3.360369 3.745226 3.467846 2.197665 1.104755 12 H 2.157906 3.443370 3.861491 3.346476 2.225135 13 S 3.029282 2.684130 3.046024 2.644339 1.881033 14 O 3.510872 3.621167 4.316772 3.882158 2.693754 15 O 2.400163 1.446670 2.379160 2.888090 2.680213 16 H 4.841860 4.272083 2.801351 2.131952 3.497156 17 H 4.795463 4.629397 3.498348 2.133051 2.767876 18 H 4.460842 3.518432 2.131203 2.811496 4.261095 19 H 3.926076 2.775842 2.129506 3.500414 4.613874 6 7 8 9 10 6 C 0.000000 7 H 2.160020 0.000000 8 H 3.376318 2.500428 0.000000 9 C 4.086171 4.233913 2.704703 0.000000 10 C 3.616467 5.144777 4.688551 3.027713 0.000000 11 H 2.180091 4.315848 4.852803 4.664549 2.672366 12 H 1.083922 2.598997 4.340732 5.068922 4.304785 13 S 2.690015 3.982927 3.581656 4.251656 3.623230 14 O 3.045637 4.246173 4.423353 5.578140 4.856144 15 O 2.878009 3.177910 2.014588 3.397717 4.094551 16 H 4.509531 5.777415 5.014832 2.821421 1.080757 17 H 3.993973 5.796642 5.613644 4.106865 1.079913 18 H 4.774855 5.165569 3.786071 1.081667 2.827553 19 H 4.720906 4.380317 2.514233 1.081483 4.108025 11 12 13 14 15 11 H 0.000000 12 H 2.448712 0.000000 13 S 2.491129 3.481883 0.000000 14 O 2.987088 3.479591 1.455485 0.000000 15 O 3.673976 3.872584 1.698975 2.616797 0.000000 16 H 3.752617 5.241821 4.468781 5.792611 4.693213 17 H 2.491707 4.478276 3.966963 5.019278 4.794805 18 H 4.992164 5.692675 4.905007 6.290978 4.302365 19 H 5.589994 5.707260 4.889227 6.145142 3.711506 16 17 18 19 16 H 0.000000 17 H 1.800446 0.000000 18 H 2.251954 3.861625 0.000000 19 H 3.858719 5.187173 1.803764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427763 0.9833412 0.8688321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0864432158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000449 0.000019 0.000333 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339608598314E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=5.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-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 -0.000100353 0.000172607 -0.000123663 2 6 -0.000046078 0.000106538 -0.000123181 3 6 0.000126177 -0.000017159 -0.000042966 4 6 0.000149462 0.000123958 -0.000086638 5 6 0.000029638 0.000165774 -0.000208676 6 6 -0.000003711 0.000197615 -0.000135195 7 1 -0.000013823 0.000016090 -0.000009489 8 1 -0.000010989 0.000008444 -0.000007882 9 6 0.000049236 -0.000152273 0.000285700 10 6 0.000242864 -0.000158622 0.000162395 11 1 0.000008680 0.000014297 -0.000025610 12 1 0.000003538 0.000021145 -0.000013547 13 16 -0.000674855 -0.000069444 0.000043585 14 8 0.000133546 -0.000618972 0.000425160 15 8 0.000076249 0.000275107 -0.000263993 16 1 0.000000305 -0.000029197 0.000039935 17 1 0.000030873 -0.000013216 0.000013023 18 1 -0.000000594 -0.000031608 0.000036129 19 1 -0.000000166 -0.000011082 0.000034912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674855 RMS 0.000172642 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 = 0.038771202 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30266 NET REACTION COORDINATE UP TO THIS POINT = 6.04840 # 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 -0.067008 -1.514947 1.203608 2 6 0 0.500201 -1.433348 -0.190720 3 6 0 1.587269 -0.356615 -0.217452 4 6 0 1.099203 0.941711 0.313858 5 6 0 -0.306068 0.856034 0.850528 6 6 0 -0.478401 -0.345522 1.720426 7 1 0 -0.140339 -2.478538 1.685669 8 1 0 0.806795 -2.404598 -0.627331 9 6 0 2.815971 -0.594118 -0.676627 10 6 0 1.798364 2.080049 0.312918 11 1 0 -0.658966 1.791007 1.321415 12 1 0 -0.946318 -0.220841 2.690095 13 16 0 -1.312379 0.481260 -0.693664 14 8 0 -2.684646 0.261123 -0.259864 15 8 0 -0.537214 -0.976904 -1.089725 16 1 0 2.802719 2.162113 -0.077701 17 1 0 1.424320 3.012627 0.708531 18 1 0 3.599230 0.151359 -0.703401 19 1 0 3.132644 -1.553653 -1.062112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507493 0.000000 3 C 2.469368 1.530289 0.000000 4 C 2.861271 2.500862 1.485311 0.000000 5 C 2.409018 2.641124 2.489141 1.506699 0.000000 6 C 1.343094 2.406971 2.832399 2.474720 1.493372 7 H 1.079939 2.241327 3.333025 3.887986 3.441555 8 H 2.215253 1.108131 2.229657 3.488426 3.748899 9 C 3.562973 2.510619 1.333026 2.507414 3.765936 10 C 4.146919 3.779264 2.502636 1.335904 2.493165 11 H 3.360600 3.745222 3.467847 2.197188 1.104738 12 H 2.158134 3.444080 3.858929 3.343978 2.225666 13 S 3.022488 2.684050 3.055613 2.653836 1.880863 14 O 3.485428 3.608222 4.316556 3.887141 2.691565 15 O 2.402075 1.446645 2.378874 2.885998 2.679117 16 H 4.837133 4.271031 2.800150 2.131822 3.497429 17 H 4.792503 4.629184 3.497969 2.133110 2.768628 18 H 4.455846 3.518256 2.131238 2.812403 4.261763 19 H 3.920810 2.775527 2.129444 3.500716 4.614057 6 7 8 9 10 6 C 0.000000 7 H 2.159919 0.000000 8 H 3.376904 2.500500 0.000000 9 C 4.081734 4.227440 2.705006 0.000000 10 C 3.612220 5.140402 4.688212 3.027523 0.000000 11 H 2.180957 4.316326 4.852748 4.664353 2.671906 12 H 1.083859 2.599168 4.341373 5.062507 4.298645 13 S 2.684571 3.974331 3.580987 4.266147 3.639513 14 O 3.026068 4.214777 4.408090 5.582286 4.871750 15 O 2.880808 3.180445 2.014566 3.400151 4.094788 16 H 4.504136 5.771196 5.014045 2.820585 1.080762 17 H 3.990168 5.792741 5.613571 4.106576 1.079870 18 H 4.769581 5.158333 3.786344 1.081641 2.827697 19 H 4.716115 4.372428 2.514501 1.081474 4.107894 11 12 13 14 15 11 H 0.000000 12 H 2.450182 0.000000 13 S 2.490568 3.475165 0.000000 14 O 2.990713 3.457793 1.455939 0.000000 15 O 3.672840 3.876344 1.698231 2.613971 0.000000 16 H 3.752134 5.233971 4.487618 5.810174 4.693908 17 H 2.491598 4.472341 3.982900 5.039064 4.795591 18 H 4.992050 5.684749 4.922686 6.300466 4.304927 19 H 5.589656 5.700296 4.902535 6.146371 3.715004 16 17 18 19 16 H 0.000000 17 H 1.800422 0.000000 18 H 2.251458 3.861430 0.000000 19 H 3.858086 5.186950 1.803730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508009 0.9813914 0.8670516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1243814369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000349 0.000007 0.000235 Rot= 1.000000 0.000057 0.000151 0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340375248965E-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 -0.000075195 0.000090186 -0.000085002 2 6 -0.000024851 0.000067406 -0.000081773 3 6 0.000104839 -0.000025458 -0.000020576 4 6 0.000086749 0.000065728 -0.000051957 5 6 0.000016242 0.000088029 -0.000112100 6 6 -0.000010674 0.000093753 -0.000081377 7 1 -0.000010962 0.000009680 -0.000008718 8 1 -0.000007425 0.000006876 -0.000006018 9 6 0.000006890 -0.000087617 0.000204240 10 6 0.000111832 -0.000082106 0.000037034 11 1 0.000006046 0.000006032 -0.000014255 12 1 0.000000001 0.000009942 -0.000008116 13 16 -0.000445612 -0.000051158 0.000076344 14 8 0.000186102 -0.000336882 0.000243187 15 8 0.000058053 0.000194285 -0.000159247 16 1 -0.000008071 -0.000016130 0.000017882 17 1 0.000015302 -0.000006152 0.000000607 18 1 -0.000007079 -0.000022247 0.000025321 19 1 -0.000002187 -0.000004168 0.000024522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445612 RMS 0.000106786 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 = 0.056197895 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30259 NET REACTION COORDINATE UP TO THIS POINT = 6.35099 # 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 -0.072414 -1.510403 1.196575 2 6 0 0.497983 -1.429628 -0.196706 3 6 0 1.589722 -0.357664 -0.216297 4 6 0 1.102136 0.942885 0.310045 5 6 0 -0.304268 0.861231 0.844468 6 6 0 -0.479131 -0.339969 1.714917 7 1 0 -0.149715 -2.474216 1.677603 8 1 0 0.801809 -2.401445 -0.633858 9 6 0 2.822334 -0.602200 -0.661142 10 6 0 1.805635 2.078526 0.311622 11 1 0 -0.654560 1.797508 1.314625 12 1 0 -0.946286 -0.214256 2.684768 13 16 0 -1.319794 0.481874 -0.692507 14 8 0 -2.684513 0.242773 -0.243887 15 8 0 -0.533431 -0.966465 -1.099228 16 1 0 2.811795 2.156434 -0.075167 17 1 0 1.433657 3.012794 0.705082 18 1 0 3.609663 0.139197 -0.680408 19 1 0 3.138371 -1.563998 -1.041443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507683 0.000000 3 C 2.467328 1.530158 0.000000 4 C 2.860791 2.500124 1.485330 0.000000 5 C 2.408814 2.641153 2.489604 1.506735 0.000000 6 C 1.343135 2.407574 2.830204 2.473821 1.493701 7 H 1.079954 2.241364 3.330509 3.887664 3.441397 8 H 2.215561 1.108080 2.229844 3.487936 3.748855 9 C 3.557459 2.510567 1.333048 2.507902 3.766183 10 C 4.146157 3.778293 2.502067 1.335886 2.493476 11 H 3.360818 3.745248 3.467750 2.196712 1.104701 12 H 2.158325 3.444696 3.855915 3.342801 2.226110 13 S 3.015585 2.684021 3.065434 2.661464 1.880824 14 O 3.460002 3.595474 4.316291 3.890464 2.689344 15 O 2.403978 1.446679 2.378652 2.882143 2.677862 16 H 4.835461 4.269466 2.798941 2.131671 3.497589 17 H 4.792611 4.628587 3.497611 2.133185 2.769302 18 H 4.449936 3.518200 2.131298 2.813290 4.262093 19 H 3.914172 2.775480 2.129419 3.501034 4.614127 6 7 8 9 10 6 C 0.000000 7 H 2.159842 0.000000 8 H 3.377460 2.500710 0.000000 9 C 4.076039 4.219864 2.705652 0.000000 10 C 3.610888 5.139723 4.687402 3.027579 0.000000 11 H 2.181701 4.316740 4.852711 4.663802 2.671619 12 H 1.083811 2.599293 4.341994 5.054514 4.296713 13 S 2.679148 3.965473 3.580247 4.281755 3.650464 14 O 3.006695 4.183224 4.392996 5.586899 4.882623 15 O 2.883550 3.182977 2.014597 3.403788 4.090684 16 H 4.501847 5.769373 5.012628 2.820202 1.080756 17 H 3.989931 5.793112 5.613018 4.106479 1.079831 18 H 4.762921 5.150055 3.786961 1.081631 2.828362 19 H 4.709787 4.362708 2.515346 1.081464 4.107913 11 12 13 14 15 11 H 0.000000 12 H 2.451447 0.000000 13 S 2.490383 3.468443 0.000000 14 O 2.994473 3.436180 1.456326 0.000000 15 O 3.671635 3.880063 1.697490 2.611708 0.000000 16 H 3.751795 5.230735 4.500588 5.822368 4.689535 17 H 2.491810 4.471816 3.992531 5.053007 4.791604 18 H 4.991367 5.675033 4.941368 6.310144 4.308495 19 H 5.589017 5.691298 4.917580 6.148699 3.720554 16 17 18 19 16 H 0.000000 17 H 1.800390 0.000000 18 H 2.252144 3.861624 0.000000 19 H 3.857714 5.186851 1.803701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586115 0.9800188 0.8654242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1734227814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000272 -0.000057 0.000140 Rot= 1.000000 0.000088 0.000152 0.000143 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340755671743E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027130 0.000024121 -0.000041029 2 6 -0.000001478 0.000035615 -0.000050827 3 6 0.000120076 -0.000035242 -0.000029523 4 6 0.000028549 0.000006250 -0.000028902 5 6 -0.000000101 0.000018320 -0.000030800 6 6 0.000004221 0.000004682 -0.000028871 7 1 -0.000004077 0.000005055 -0.000006475 8 1 -0.000003365 0.000006092 -0.000004522 9 6 -0.000064960 -0.000020921 0.000144403 10 6 0.000016331 -0.000009994 -0.000040249 11 1 0.000002568 -0.000000212 -0.000003714 12 1 0.000000575 0.000000647 -0.000002605 13 16 -0.000239701 -0.000029332 0.000089321 14 8 0.000184303 -0.000086673 0.000052931 15 8 0.000016115 0.000100377 -0.000048001 16 1 -0.000006720 -0.000003386 0.000000130 17 1 0.000003609 -0.000001626 -0.000006454 18 1 -0.000021472 -0.000018160 0.000017768 19 1 -0.000007342 0.000004387 0.000017419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239701 RMS 0.000056152 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 = 0.000000048 at pt 39 Maximum DWI gradient std dev = 0.123392956 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29894 NET REACTION COORDINATE UP TO THIS POINT = 6.64993 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000722 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 -0.065920 -1.599056 1.201914 2 6 0 0.750366 -1.560519 0.090248 3 6 0 1.612767 -0.375254 -0.159751 4 6 0 1.104357 0.915442 0.378652 5 6 0 -0.142798 0.825001 1.166452 6 6 0 -0.519912 -0.368857 1.748306 7 1 0 -0.476080 -2.534812 1.570049 8 1 0 0.951549 -2.455683 -0.500299 9 6 0 2.782652 -0.509991 -0.799797 10 6 0 1.727666 2.088869 0.193173 11 1 0 -0.564893 1.767257 1.521389 12 1 0 -1.263662 -0.388222 2.547790 13 16 0 -1.350670 0.372734 -0.776775 14 8 0 -2.708321 0.490844 -0.349711 15 8 0 -0.614420 -0.826899 -1.164790 16 1 0 2.646794 2.196773 -0.362484 17 1 0 1.367286 3.023593 0.594894 18 1 0 3.465699 0.309143 -0.975603 19 1 0 3.141332 -1.451223 -1.191736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379714 0.000000 3 C 2.483911 1.486973 0.000000 4 C 2.893097 2.517711 1.488037 0.000000 5 C 2.425535 2.765260 2.506279 1.477906 0.000000 6 C 1.420578 2.404749 2.861650 2.482665 1.380604 7 H 1.085999 2.154815 3.466868 3.977619 3.400339 8 H 2.160228 1.091119 2.209382 3.487175 3.839081 9 C 3.647913 2.454786 1.340315 2.497453 3.769164 10 C 4.223186 3.779384 2.491919 1.341584 2.458306 11 H 3.418055 3.853850 3.486946 2.194957 1.091783 12 H 2.170734 3.386754 3.950289 3.465864 2.153216 13 S 3.074695 2.983881 3.118039 2.767075 2.332302 14 O 3.709111 4.045265 4.411123 3.904780 2.998720 15 O 2.549189 1.993980 2.484844 2.893468 2.895840 16 H 4.920821 4.233042 2.779503 2.137803 3.464279 17 H 4.877646 4.652885 3.490259 2.135461 2.727790 18 H 4.566743 3.464781 2.137141 2.788824 4.227974 19 H 4.004732 2.715170 2.135232 3.495209 4.639802 6 7 8 9 10 6 C 0.000000 7 H 2.173719 0.000000 8 H 3.402391 2.516093 0.000000 9 C 4.173688 4.509479 2.688560 0.000000 10 C 3.675658 5.303839 4.662212 2.975409 0.000000 11 H 2.148604 4.303260 4.921387 4.666886 2.668974 12 H 1.092114 2.486787 4.297953 5.252982 4.541833 13 S 2.759738 3.837488 3.657403 4.226592 3.655418 14 O 3.151174 4.221726 4.700994 5.599556 4.746197 15 O 2.950400 3.227297 2.355153 3.431289 3.978836 16 H 4.589763 5.989567 4.953605 2.745227 1.079442 17 H 4.049764 5.936732 5.603102 4.053965 1.079334 18 H 4.874880 5.486897 3.767112 1.080945 2.748494 19 H 4.818721 4.678385 2.506427 1.080827 4.055697 11 12 13 14 15 11 H 0.000000 12 H 2.487542 0.000000 13 S 2.800661 3.411650 0.000000 14 O 3.118417 3.354894 1.428127 0.000000 15 O 3.734656 3.794365 1.460048 2.604846 0.000000 16 H 3.748119 5.517568 4.413443 5.620285 4.519049 17 H 2.483967 4.730346 4.036807 4.890569 4.674391 18 H 4.960518 5.938642 4.820891 6.208323 4.239546 19 H 5.608544 5.875202 4.865912 6.220857 3.807385 16 17 18 19 16 H 0.000000 17 H 1.799262 0.000000 18 H 2.147013 3.773332 0.000000 19 H 3.773606 5.134517 1.803002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5525746 0.9380425 0.8570260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4242929301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= -0.008345 0.000048 -0.007841 Rot= 0.999999 -0.000732 -0.000756 -0.000747 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612720668460E-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=5.61D-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 0.000165537 -0.000302581 0.000244326 2 6 0.002900044 -0.001173243 0.002469584 3 6 0.000296598 -0.000327415 0.000436121 4 6 0.000144552 -0.000161407 0.000252166 5 6 0.001678647 0.000430868 0.002344229 6 6 -0.000098033 0.000105345 0.000269702 7 1 -0.000106298 0.000077962 -0.000093462 8 1 0.000295444 -0.000122834 0.000240004 9 6 -0.000074807 0.000220113 -0.000193084 10 6 -0.000115937 -0.000097396 -0.000174031 11 1 0.000122843 0.000023140 0.000146893 12 1 -0.000064496 -0.000024719 -0.000135058 13 16 -0.002358497 -0.000238370 -0.002274354 14 8 -0.000275088 0.000503459 -0.000137932 15 8 -0.002429852 0.001047659 -0.003244630 16 1 -0.000044685 -0.000000064 -0.000072906 17 1 0.000008325 -0.000008586 0.000008222 18 1 -0.000074291 0.000031612 -0.000116780 19 1 0.000029995 0.000016458 0.000030990 ------------------------------------------------------------------- Cartesian Forces: Max 0.003244630 RMS 0.000975514 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 = 0.000005151 at pt 27 Maximum DWI gradient std dev = 0.038854623 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 0.30310 # 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 -0.063115 -1.601578 1.201182 2 6 0 0.768701 -1.568820 0.109092 3 6 0 1.614490 -0.376979 -0.156643 4 6 0 1.105615 0.914184 0.380508 5 6 0 -0.132007 0.825776 1.183208 6 6 0 -0.520212 -0.365516 1.749554 7 1 0 -0.487035 -2.533345 1.564777 8 1 0 0.970786 -2.462301 -0.483201 9 6 0 2.782554 -0.508462 -0.801396 10 6 0 1.727004 2.088325 0.191807 11 1 0 -0.556316 1.769331 1.531960 12 1 0 -1.272419 -0.390551 2.540833 13 16 0 -1.356025 0.371267 -0.782969 14 8 0 -2.709994 0.493481 -0.350291 15 8 0 -0.627609 -0.820000 -1.180527 16 1 0 2.643377 2.196794 -0.368517 17 1 0 1.367780 3.022958 0.594907 18 1 0 3.460702 0.312774 -0.984912 19 1 0 3.143818 -1.449993 -1.190230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373190 0.000000 3 C 2.481470 1.485416 0.000000 4 C 2.892835 2.520413 1.488148 0.000000 5 C 2.428399 2.774723 2.508400 1.477786 0.000000 6 C 1.427410 2.408391 2.861935 2.480974 1.375001 7 H 1.086323 2.150860 3.468373 3.978000 3.399314 8 H 2.155677 1.090853 2.206709 3.487811 3.847665 9 C 3.647335 2.451316 1.340659 2.496586 3.770081 10 C 4.223595 3.781520 2.492348 1.341767 2.456181 11 H 3.422819 3.863091 3.488613 2.195252 1.091770 12 H 2.173400 3.386422 3.951051 3.467619 2.150148 13 S 3.082303 3.012336 3.126678 2.776348 2.360223 14 O 3.715146 4.070066 4.415469 3.907676 3.017956 15 O 2.569446 2.042922 2.504320 2.906594 2.922575 16 H 4.921046 4.233482 2.779893 2.137952 3.462700 17 H 4.878665 4.656107 3.490740 2.135797 2.724530 18 H 4.567389 3.461808 2.137823 2.787921 4.227467 19 H 4.003280 2.709897 2.135066 3.494398 4.641483 6 7 8 9 10 6 C 0.000000 7 H 2.175942 0.000000 8 H 3.406578 2.514857 0.000000 9 C 4.175648 4.515433 2.683512 0.000000 10 C 3.673947 5.305360 4.662156 2.973877 0.000000 11 H 2.146211 4.303358 4.929465 4.667006 2.666705 12 H 1.092047 2.482153 4.297546 5.256159 4.545249 13 S 2.766786 3.834557 3.678725 4.231087 3.661085 14 O 3.153153 4.215532 4.722548 5.601381 4.745982 15 O 2.967063 3.239136 2.395471 3.445288 3.985707 16 H 4.589112 5.992606 4.951554 2.743204 1.079568 17 H 4.047157 5.937465 5.604284 4.052429 1.079385 18 H 4.876993 5.494173 3.761973 1.080737 2.746445 19 H 4.821155 4.684742 2.499345 1.080825 4.054267 11 12 13 14 15 11 H 0.000000 12 H 2.489120 0.000000 13 S 2.820108 3.411014 0.000000 14 O 3.131930 3.347646 1.426668 0.000000 15 O 3.750640 3.801148 1.451812 2.598240 0.000000 16 H 3.746007 5.521968 4.415828 5.617846 4.523247 17 H 2.480281 4.733848 4.043405 4.890797 4.679965 18 H 4.959097 5.943735 4.821313 6.205876 4.246850 19 H 5.609399 5.877619 4.871492 6.224926 3.823696 16 17 18 19 16 H 0.000000 17 H 1.799411 0.000000 18 H 2.144177 3.771108 0.000000 19 H 3.771566 5.133062 1.802753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5453931 0.9332974 0.8547341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0308751142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000027 -0.000018 0.000013 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.534665819879E-02 A.U. after 15 cycles NFock= 14 Conv=0.70D-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=1.20D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.98D-08 Max=9.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.15D-08 Max=2.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.84D-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 0.000382907 -0.000432476 0.000224112 2 6 0.004344483 -0.001798121 0.004088920 3 6 0.000554121 -0.000472439 0.000814300 4 6 0.000332628 -0.000295603 0.000543350 5 6 0.002617874 0.000399963 0.003766773 6 6 -0.000089074 0.000311853 0.000362402 7 1 -0.000176612 0.000073189 -0.000118449 8 1 0.000453572 -0.000183126 0.000385145 9 6 -0.000062890 0.000391950 -0.000384862 10 6 -0.000171334 -0.000154051 -0.000346993 11 1 0.000203230 0.000041143 0.000249251 12 1 -0.000130768 -0.000039508 -0.000163528 13 16 -0.003683643 -0.000593105 -0.003848448 14 8 -0.000548132 0.000879028 -0.000168473 15 8 -0.003887666 0.001793152 -0.005117359 16 1 -0.000081055 0.000000373 -0.000126876 17 1 0.000011388 -0.000015036 0.000001346 18 1 -0.000121845 0.000061548 -0.000195636 19 1 0.000052816 0.000031267 0.000035024 ------------------------------------------------------------------- Cartesian Forces: Max 0.005117359 RMS 0.001555062 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 = 0.000004738 at pt 14 Maximum DWI gradient std dev = 0.025995886 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30308 NET REACTION COORDINATE UP TO THIS POINT = 0.60619 # 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 -0.060707 -1.603807 1.201097 2 6 0 0.786606 -1.576522 0.127438 3 6 0 1.616859 -0.378811 -0.152852 4 6 0 1.107343 0.912763 0.383069 5 6 0 -0.121046 0.826460 1.199720 6 6 0 -0.520542 -0.362904 1.751004 7 1 0 -0.496770 -2.532091 1.560132 8 1 0 0.992287 -2.469785 -0.463684 9 6 0 2.782515 -0.506730 -0.803275 10 6 0 1.726310 2.087710 0.190172 11 1 0 -0.546097 1.771133 1.544466 12 1 0 -1.280486 -0.392630 2.534604 13 16 0 -1.361805 0.370050 -0.789400 14 8 0 -2.712019 0.496450 -0.350725 15 8 0 -0.640247 -0.813865 -1.196835 16 1 0 2.639431 2.196852 -0.375502 17 1 0 1.368231 3.022279 0.594564 18 1 0 3.455108 0.316895 -0.995286 19 1 0 3.146599 -1.448436 -1.189038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368001 0.000000 3 C 2.479520 1.484046 0.000000 4 C 2.892513 2.522847 1.488281 0.000000 5 C 2.431017 2.783513 2.510467 1.477602 0.000000 6 C 1.433069 2.411943 2.862412 2.479633 1.370437 7 H 1.086631 2.147738 3.469633 3.978149 3.398666 8 H 2.151792 1.090711 2.204287 3.488819 3.856379 9 C 3.647601 2.448333 1.340958 2.495711 3.770949 10 C 4.224062 3.783328 2.492663 1.341950 2.454111 11 H 3.426912 3.871803 3.490205 2.195338 1.091753 12 H 2.175558 3.386579 3.951863 3.469132 2.147648 13 S 3.090477 3.040626 3.136627 2.786739 2.388387 14 O 3.721382 4.094658 4.420907 3.911431 3.037421 15 O 2.590358 2.090754 2.524619 2.920858 2.950206 16 H 4.921526 4.233705 2.780156 2.138132 3.461146 17 H 4.879592 4.658912 3.491112 2.136083 2.721356 18 H 4.568824 3.459255 2.138426 2.786920 4.226889 19 H 4.002961 2.705380 2.134921 3.493615 4.643149 6 7 8 9 10 6 C 0.000000 7 H 2.177698 0.000000 8 H 3.410637 2.513364 0.000000 9 C 4.177944 4.521226 2.678400 0.000000 10 C 3.672880 5.306734 4.662304 2.972141 0.000000 11 H 2.144161 4.303535 4.938085 4.666927 2.664239 12 H 1.091983 2.478125 4.297651 5.259508 4.548545 13 S 2.774635 3.832885 3.703040 4.236074 3.666929 14 O 3.155681 4.210791 4.746914 5.603666 4.745886 15 O 2.984536 3.251731 2.438186 3.458977 3.992933 16 H 4.589097 5.995443 4.949582 2.740953 1.079670 17 H 4.045279 5.938146 5.605711 4.050686 1.079432 18 H 4.879553 5.501293 3.756818 1.080560 2.744055 19 H 4.823915 4.691096 2.492058 1.080824 4.052625 11 12 13 14 15 11 H 0.000000 12 H 2.490294 0.000000 13 S 2.841715 3.411348 0.000000 14 O 3.147662 3.341387 1.425304 0.000000 15 O 3.769060 3.809328 1.445097 2.593273 0.000000 16 H 3.743675 5.526290 4.417964 5.615157 4.527173 17 H 2.476355 4.737199 4.050034 4.890994 4.686054 18 H 4.957298 5.948899 4.821605 6.203318 4.253373 19 H 5.610141 5.880419 4.877737 6.229668 3.839655 16 17 18 19 16 H 0.000000 17 H 1.799529 0.000000 18 H 2.140958 3.768525 0.000000 19 H 3.769243 5.131386 1.802530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378862 0.9282551 0.8522820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6146098691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000079 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430287825293E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.58D-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=4.30D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.22D-08 Max=8.12D-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 0.000433763 -0.000464954 0.000315227 2 6 0.004969123 -0.001983146 0.004836356 3 6 0.000836731 -0.000564627 0.001172911 4 6 0.000550534 -0.000404628 0.000859159 5 6 0.003122155 0.000330087 0.004450403 6 6 -0.000102247 0.000308933 0.000459905 7 1 -0.000186910 0.000064575 -0.000117373 8 1 0.000567635 -0.000213881 0.000506365 9 6 -0.000039014 0.000528729 -0.000552355 10 6 -0.000206665 -0.000199815 -0.000501444 11 1 0.000275389 0.000042011 0.000335700 12 1 -0.000151587 -0.000041565 -0.000161938 13 16 -0.004610224 -0.000634116 -0.004803008 14 8 -0.000800366 0.001179657 -0.000133503 15 8 -0.004470924 0.001939409 -0.006254234 16 1 -0.000110318 0.000000629 -0.000173334 17 1 0.000011423 -0.000018650 -0.000011181 18 1 -0.000157913 0.000085793 -0.000255860 19 1 0.000069417 0.000045559 0.000028203 ------------------------------------------------------------------- Cartesian Forces: Max 0.006254234 RMS 0.001862497 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 = 0.000003323 at pt 67 Maximum DWI gradient std dev = 0.014748079 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.90930 # 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 -0.058661 -1.605762 1.201610 2 6 0 0.803911 -1.583517 0.145276 3 6 0 1.619945 -0.380725 -0.148300 4 6 0 1.109628 0.911162 0.386437 5 6 0 -0.109989 0.826929 1.215917 6 6 0 -0.520912 -0.360975 1.752658 7 1 0 -0.505133 -2.531110 1.556217 8 1 0 1.015682 -2.477847 -0.441962 9 6 0 2.782539 -0.504776 -0.805474 10 6 0 1.725577 2.087020 0.188225 11 1 0 -0.534281 1.772580 1.558819 12 1 0 -1.287817 -0.394450 2.529198 13 16 0 -1.367991 0.369028 -0.796085 14 8 0 -2.714387 0.499791 -0.350991 15 8 0 -0.652315 -0.808463 -1.213647 16 1 0 2.634934 2.196909 -0.383493 17 1 0 1.368569 3.021589 0.593670 18 1 0 3.448924 0.321515 -1.006682 19 1 0 3.149596 -1.446483 -1.188400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363952 0.000000 3 C 2.478042 1.482838 0.000000 4 C 2.892112 2.524886 1.488402 0.000000 5 C 2.433274 2.791368 2.512406 1.477362 0.000000 6 C 1.437645 2.415252 2.863093 2.478619 1.366772 7 H 1.086900 2.145293 3.470661 3.978075 3.398289 8 H 2.148505 1.090652 2.202111 3.490051 3.864873 9 C 3.648694 2.445931 1.341227 2.494827 3.771760 10 C 4.224582 3.784727 2.492824 1.342134 2.452200 11 H 3.430307 3.879723 3.491656 2.195212 1.091724 12 H 2.177290 3.387077 3.952754 3.470417 2.145636 13 S 3.099181 3.068509 3.147938 2.798367 2.416690 14 O 3.727842 4.118844 4.427508 3.916135 3.056977 15 O 2.611815 2.137282 2.545797 2.936293 2.978490 16 H 4.922226 4.233659 2.780236 2.138339 3.459705 17 H 4.880467 4.661213 3.491339 2.136328 2.718430 18 H 4.571006 3.457202 2.138954 2.785815 4.226257 19 H 4.003802 2.701797 2.134826 3.492860 4.644786 6 7 8 9 10 6 C 0.000000 7 H 2.179065 0.000000 8 H 3.414473 2.511659 0.000000 9 C 4.180610 4.526853 2.673375 0.000000 10 C 3.672444 5.307975 4.662521 2.970188 0.000000 11 H 2.142385 4.303790 4.946882 4.666639 2.661645 12 H 1.091915 2.474794 4.298191 5.263079 4.551746 13 S 2.783260 3.832577 3.729879 4.241523 3.672945 14 O 3.158733 4.207685 4.773680 5.606416 4.745875 15 O 3.002745 3.265168 2.482852 3.472326 4.000429 16 H 4.589692 5.998054 4.947599 2.738422 1.079753 17 H 4.044148 5.938832 5.607215 4.048724 1.079472 18 H 4.882555 5.508219 3.751800 1.080421 2.741302 19 H 4.827088 4.697486 2.484848 1.080822 4.050750 11 12 13 14 15 11 H 0.000000 12 H 2.491079 0.000000 13 S 2.865415 3.412746 0.000000 14 O 3.165475 3.336205 1.424075 0.000000 15 O 3.789760 3.818921 1.439804 2.589951 0.000000 16 H 3.741196 5.530541 4.419818 5.612174 4.530720 17 H 2.472322 4.740462 4.056632 4.891051 4.692511 18 H 4.955129 5.954138 4.821750 6.200654 4.259089 19 H 5.610751 5.883701 4.884525 6.235025 3.855156 16 17 18 19 16 H 0.000000 17 H 1.799618 0.000000 18 H 2.137299 3.765554 0.000000 19 H 3.766571 5.129474 1.802342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5301265 0.9229359 0.8496904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1786927766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313491411902E-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=4.60D-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=3.91D-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 0.000428349 -0.000443269 0.000413285 2 6 0.005053187 -0.001921248 0.005061967 3 6 0.001091063 -0.000606020 0.001460763 4 6 0.000759947 -0.000478934 0.001146842 5 6 0.003308962 0.000211148 0.004652826 6 6 -0.000107736 0.000233531 0.000524514 7 1 -0.000169949 0.000051383 -0.000102293 8 1 0.000628856 -0.000219730 0.000588142 9 6 -0.000019032 0.000624992 -0.000682349 10 6 -0.000229257 -0.000233862 -0.000625380 11 1 0.000325666 0.000034372 0.000394520 12 1 -0.000150314 -0.000038289 -0.000144734 13 16 -0.005140533 -0.000615407 -0.005315583 14 8 -0.000977350 0.001394776 -0.000078611 15 8 -0.004572785 0.001868252 -0.006780286 16 1 -0.000131553 -0.000000758 -0.000205789 17 1 0.000008063 -0.000019484 -0.000028283 18 1 -0.000182742 0.000100098 -0.000291588 19 1 0.000077159 0.000058449 0.000012037 ------------------------------------------------------------------- Cartesian Forces: Max 0.006780286 RMS 0.001987814 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 = 0.000002195 at pt 45 Maximum DWI gradient std dev = 0.010081611 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 1.21244 # 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 -0.056876 -1.607490 1.202627 2 6 0 0.820548 -1.589815 0.162654 3 6 0 1.623722 -0.382690 -0.143021 4 6 0 1.112484 0.909399 0.390605 5 6 0 -0.098925 0.827105 1.231740 6 6 0 -0.521296 -0.359622 1.754476 7 1 0 -0.512186 -2.530411 1.553018 8 1 0 1.040389 -2.486178 -0.418482 9 6 0 2.782601 -0.502631 -0.807980 10 6 0 1.724796 2.086263 0.185979 11 1 0 -0.521165 1.773631 1.574655 12 1 0 -1.294463 -0.396049 2.524550 13 16 0 -1.374520 0.368115 -0.803006 14 8 0 -2.717027 0.503488 -0.351113 15 8 0 -0.663880 -0.803612 -1.230801 16 1 0 2.629955 2.196915 -0.392342 17 1 0 1.368709 3.020929 0.592092 18 1 0 3.442237 0.326526 -1.018845 19 1 0 3.152653 -1.444131 -1.188504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360783 0.000000 3 C 2.476956 1.481781 0.000000 4 C 2.891628 2.526511 1.488494 0.000000 5 C 2.435132 2.798192 2.514176 1.477089 0.000000 6 C 1.441318 2.418226 2.863935 2.477861 1.363808 7 H 1.087135 2.143365 3.471506 3.977819 3.398076 8 H 2.145712 1.090650 2.200186 3.491384 3.872870 9 C 3.650464 2.444125 1.341476 2.493938 3.772512 10 C 4.225132 3.785730 2.492827 1.342314 2.450520 11 H 3.433066 3.886735 3.492945 2.194921 1.091690 12 H 2.178690 3.387758 3.953722 3.471500 2.144010 13 S 3.108338 3.095854 3.160497 2.811207 2.444996 14 O 3.734533 4.142500 4.435168 3.921742 3.076460 15 O 2.633675 2.182511 2.567793 2.952767 3.007078 16 H 4.923056 4.233355 2.780113 2.138556 3.458440 17 H 4.881322 4.663031 3.491425 2.136541 2.715872 18 H 4.573745 3.455655 2.139405 2.784608 4.225582 19 H 4.005655 2.699178 2.134789 3.492131 4.646381 6 7 8 9 10 6 C 0.000000 7 H 2.180136 0.000000 8 H 3.418019 2.509833 0.000000 9 C 4.183583 4.532309 2.668608 0.000000 10 C 3.672528 5.309101 4.662725 2.968043 0.000000 11 H 2.140818 4.304105 4.955504 4.666175 2.659041 12 H 1.091847 2.472111 4.299025 5.266837 4.554856 13 S 2.792545 3.833525 3.758542 4.247338 3.679115 14 O 3.162230 4.206135 4.802168 5.609537 4.745886 15 O 3.021479 3.279404 2.528917 3.485340 4.008043 16 H 4.590761 6.000423 4.945580 2.735617 1.079821 17 H 4.043684 5.939572 5.608680 4.046575 1.079503 18 H 4.885867 5.514891 3.747081 1.080317 2.738225 19 H 4.830651 4.703934 2.477994 1.080814 4.048661 11 12 13 14 15 11 H 0.000000 12 H 2.491546 0.000000 13 S 2.890842 3.415112 0.000000 14 O 3.184911 3.332010 1.422975 0.000000 15 O 3.812235 3.829674 1.435605 2.588006 0.000000 16 H 3.738690 5.534689 4.421423 5.608887 4.533820 17 H 2.468361 4.743693 4.063131 4.890847 4.699093 18 H 4.952667 5.959370 4.821770 6.197880 4.264075 19 H 5.611236 5.887452 4.891639 6.240800 3.870138 16 17 18 19 16 H 0.000000 17 H 1.799682 0.000000 18 H 2.133228 3.762240 0.000000 19 H 3.763548 5.127352 1.802184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5222264 0.9173998 0.8469946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7297415387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000163 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193127480827E-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=2.84D-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=1.71D-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 0.000408132 -0.000402086 0.000496071 2 6 0.004847250 -0.001745212 0.004988786 3 6 0.001291201 -0.000611313 0.001665381 4 6 0.000936727 -0.000520119 0.001376868 5 6 0.003293525 0.000080514 0.004568356 6 6 -0.000102201 0.000139935 0.000559225 7 1 -0.000142434 0.000038071 -0.000082749 8 1 0.000645461 -0.000207016 0.000631225 9 6 -0.000010510 0.000679389 -0.000770454 10 6 -0.000244942 -0.000256459 -0.000712137 11 1 0.000353091 0.000022229 0.000424763 12 1 -0.000138813 -0.000033380 -0.000123345 13 16 -0.005374908 -0.000593455 -0.005519786 14 8 -0.001074266 0.001532125 -0.000026319 15 8 -0.004424502 0.001724568 -0.006890035 16 1 -0.000144617 -0.000003530 -0.000223652 17 1 0.000001826 -0.000018346 -0.000047141 18 1 -0.000196575 0.000105841 -0.000305741 19 1 0.000076556 0.000068244 -0.000009316 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890035 RMS 0.002001345 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= -0.0003989992 Current lowest Hessian eigenvalue = 0.0000626995 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001366 at pt 45 Maximum DWI gradient std dev = 0.007775697 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.51559 # 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 -0.055248 -1.609042 1.204069 2 6 0 0.836534 -1.595467 0.179629 3 6 0 1.628138 -0.384681 -0.137075 4 6 0 1.115892 0.907500 0.395525 5 6 0 -0.087923 0.826965 1.247160 6 6 0 -0.521661 -0.358741 1.756426 7 1 0 -0.518055 -2.529977 1.550474 8 1 0 1.065848 -2.494504 -0.393728 9 6 0 2.782671 -0.500341 -0.810760 10 6 0 1.723955 2.085447 0.183469 11 1 0 -0.507097 1.774270 1.591566 12 1 0 -1.300511 -0.397471 2.520542 13 16 0 -1.381341 0.367249 -0.810142 14 8 0 -2.719865 0.507510 -0.351116 15 8 0 -0.675029 -0.799155 -1.248175 16 1 0 2.624585 2.196830 -0.401847 17 1 0 1.368563 3.020331 0.589754 18 1 0 3.435157 0.331798 -1.031504 19 1 0 3.155604 -1.441417 -1.189477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358285 0.000000 3 C 2.476189 1.480858 0.000000 4 C 2.891072 2.527745 1.488552 0.000000 5 C 2.436607 2.804000 2.515761 1.476800 0.000000 6 C 1.444262 2.420842 2.864900 2.477297 1.361389 7 H 1.087340 2.141831 3.472212 3.977429 3.397951 8 H 2.143328 1.090683 2.198498 3.492714 3.880187 9 C 3.652744 2.442871 1.341707 2.493048 3.773206 10 C 4.225688 3.786378 2.492682 1.342486 2.449106 11 H 3.435276 3.892819 3.494065 2.194516 1.091655 12 H 2.179836 3.388515 3.954754 3.472413 2.142689 13 S 3.117899 3.122638 3.174173 2.825186 2.473208 14 O 3.741467 4.165595 4.443753 3.928167 3.095748 15 O 2.655851 2.226558 2.590542 2.970155 3.035730 16 H 4.923935 4.232819 2.779786 2.138768 3.457377 17 H 4.882183 4.664423 3.491384 2.136732 2.713741 18 H 4.576852 3.454566 2.139781 2.783313 4.224877 19 H 4.008332 2.697455 2.134805 3.491427 4.647926 6 7 8 9 10 6 C 0.000000 7 H 2.180985 0.000000 8 H 3.421233 2.507973 0.000000 9 C 4.186777 4.537581 2.664222 0.000000 10 C 3.673016 5.310128 4.662855 2.965750 0.000000 11 H 2.139422 4.304457 4.963666 4.665576 2.656532 12 H 1.091779 2.469991 4.300020 5.270724 4.557872 13 S 2.802389 3.835582 3.788372 4.253435 3.685422 14 O 3.166106 4.205989 4.831721 5.612926 4.745862 15 O 3.040578 3.294362 2.575838 3.498044 4.015677 16 H 4.592162 6.002537 4.943515 2.732569 1.079877 17 H 4.043785 5.940390 5.610015 4.044288 1.079527 18 H 4.889356 5.521254 3.742774 1.080241 2.734896 19 H 4.834543 4.710420 2.471696 1.080800 4.046402 11 12 13 14 15 11 H 0.000000 12 H 2.491779 0.000000 13 S 2.917570 3.418302 0.000000 14 O 3.205470 3.328660 1.421979 0.000000 15 O 3.835994 3.841329 1.432217 2.587169 0.000000 16 H 3.736266 5.538695 4.422840 5.605312 4.536480 17 H 2.464629 4.746922 4.069463 4.890271 4.705606 18 H 4.950009 5.964513 4.821712 6.195006 4.268446 19 H 5.611614 5.891606 4.898880 6.246783 3.884546 16 17 18 19 16 H 0.000000 17 H 1.799727 0.000000 18 H 2.128812 3.758656 0.000000 19 H 3.760211 5.125073 1.802053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142675 0.9117022 0.8442210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2730595187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000187 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.744814390885E-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=7.54D-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=3.68D-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 0.000395512 -0.000359361 0.000556755 2 6 0.004510210 -0.001534274 0.004759881 3 6 0.001429670 -0.000592752 0.001789298 4 6 0.001069099 -0.000532488 0.001536984 5 6 0.003157954 -0.000038317 0.004327692 6 6 -0.000084320 0.000055300 0.000569992 7 1 -0.000113413 0.000026545 -0.000063734 8 1 0.000629986 -0.000183616 0.000642095 9 6 -0.000014308 0.000694843 -0.000817100 10 6 -0.000256767 -0.000268776 -0.000759670 11 1 0.000360742 0.000008951 0.000431048 12 1 -0.000123733 -0.000028566 -0.000103438 13 16 -0.005401548 -0.000578126 -0.005515941 14 8 -0.001104792 0.001603295 0.000014370 15 8 -0.004165979 0.001571791 -0.006740108 16 1 -0.000150433 -0.000006989 -0.000228596 17 1 -0.000006252 -0.000016223 -0.000064818 18 1 -0.000201162 0.000104723 -0.000303324 19 1 0.000069533 0.000074038 -0.000031387 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740108 RMS 0.001949621 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 = 0.000000809 at pt 45 Maximum DWI gradient std dev = 0.006317795 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.81876 # 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 -0.053667 -1.610467 1.205879 2 6 0 0.851936 -1.600553 0.196261 3 6 0 1.633123 -0.386677 -0.130540 4 6 0 1.119810 0.905498 0.401116 5 6 0 -0.077035 0.826516 1.262165 6 6 0 -0.521966 -0.358242 1.758482 7 1 0 -0.522876 -2.529783 1.548510 8 1 0 1.091602 -2.502619 -0.368136 9 6 0 2.782720 -0.497967 -0.813762 10 6 0 1.723047 2.084586 0.180750 11 1 0 -0.492411 1.774506 1.609167 12 1 0 -1.306047 -0.398760 2.517039 13 16 0 -1.388406 0.366395 -0.817465 14 8 0 -2.722838 0.511821 -0.351027 15 8 0 -0.685862 -0.794968 -1.265690 16 1 0 2.618918 2.196635 -0.411787 17 1 0 1.368063 3.019810 0.586649 18 1 0 3.427793 0.337190 -1.044413 19 1 0 3.158304 -1.438420 -1.191350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356298 0.000000 3 C 2.475669 1.480050 0.000000 4 C 2.890462 2.528638 1.488578 0.000000 5 C 2.437744 2.808879 2.517161 1.476510 0.000000 6 C 1.446631 2.423113 2.865942 2.476875 1.359392 7 H 1.087518 2.140596 3.472815 3.976944 3.397869 8 H 2.141284 1.090737 2.197023 3.493967 3.886738 9 C 3.655365 2.442083 1.341921 2.492170 3.773847 10 C 4.226229 3.786729 2.492414 1.342648 2.447956 11 H 3.437030 3.898024 3.495022 2.194041 1.091619 12 H 2.180786 3.389278 3.955824 3.473183 2.141607 13 S 3.127848 3.148914 3.188828 2.840197 2.501253 14 O 3.748671 4.188157 4.453123 3.935307 3.114754 15 O 2.678313 2.269601 2.613992 2.988356 3.064299 16 H 4.924792 4.232090 2.779279 2.138965 3.456516 17 H 4.883054 4.665462 3.491241 2.136906 2.712041 18 H 4.580147 3.453862 2.140091 2.781962 4.224163 19 H 4.011616 2.696495 2.134867 3.490753 4.649418 6 7 8 9 10 6 C 0.000000 7 H 2.181669 0.000000 8 H 3.424099 2.506154 0.000000 9 C 4.190097 4.542639 2.660281 0.000000 10 C 3.673789 5.311058 4.662879 2.963366 0.000000 11 H 2.138173 4.304824 4.971178 4.664890 2.654199 12 H 1.091711 2.468332 4.301067 5.274665 4.560774 13 S 2.812707 3.838597 3.818845 4.259745 3.691849 14 O 3.170311 4.207069 4.861799 5.616490 4.745762 15 O 3.059936 3.309965 2.623176 3.510485 4.023289 16 H 4.593759 6.004387 4.941416 2.729339 1.079927 17 H 4.044334 5.941280 5.611173 4.041925 1.079542 18 H 4.892897 5.527257 3.738938 1.080188 2.731405 19 H 4.838665 4.716883 2.466061 1.080782 4.044032 11 12 13 14 15 11 H 0.000000 12 H 2.491851 0.000000 13 S 2.945187 3.422158 0.000000 14 O 3.226691 3.325997 1.421063 0.000000 15 O 3.860624 3.853654 1.429419 2.587195 0.000000 16 H 3.734008 5.542513 4.424138 5.601486 4.538767 17 H 2.461237 4.750146 4.075569 4.889244 4.711930 18 H 4.947257 5.969489 4.821632 6.192054 4.272341 19 H 5.611907 5.896055 4.906090 6.252792 3.898354 16 17 18 19 16 H 0.000000 17 H 1.799758 0.000000 18 H 2.124154 3.754903 0.000000 19 H 3.756632 5.122700 1.801946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5063033 0.9058898 0.8413864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8124446498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000200 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394427995332E-03 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=4.17D-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 0.000398497 -0.000321665 0.000597692 2 6 0.004131737 -0.001328347 0.004458236 3 6 0.001509819 -0.000559715 0.001843171 4 6 0.001154532 -0.000521963 0.001627714 5 6 0.002956961 -0.000133666 0.004010659 6 6 -0.000054563 -0.000011637 0.000563431 7 1 -0.000086554 0.000017376 -0.000047056 8 1 0.000594717 -0.000156190 0.000629352 9 6 -0.000027150 0.000677094 -0.000826092 10 6 -0.000265578 -0.000272497 -0.000769884 11 1 0.000353433 -0.000003305 0.000419876 12 1 -0.000108059 -0.000024493 -0.000086943 13 16 -0.005289881 -0.000561823 -0.005376044 14 8 -0.001088419 0.001620951 0.000042159 15 8 -0.003873959 0.001429916 -0.006443695 16 1 -0.000150434 -0.000010357 -0.000223337 17 1 -0.000014948 -0.000013983 -0.000078987 18 1 -0.000198738 0.000098597 -0.000289728 19 1 0.000058588 0.000075709 -0.000050525 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443695 RMS 0.001861615 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 = 0.000000452 at pt 45 Maximum DWI gradient std dev = 0.005503999 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 2.12195 # 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 -0.052028 -1.611803 1.208019 2 6 0 0.866843 -1.605159 0.212607 3 6 0 1.638603 -0.388660 -0.123502 4 6 0 1.124177 0.903428 0.407278 5 6 0 -0.066301 0.825791 1.276750 6 6 0 -0.522163 -0.358050 1.760623 7 1 0 -0.526756 -2.529797 1.547066 8 1 0 1.117320 -2.510396 -0.342058 9 6 0 2.782724 -0.495573 -0.816925 10 6 0 1.722064 2.083690 0.177892 11 1 0 -0.477398 1.774363 1.627128 12 1 0 -1.311132 -0.399957 2.513921 13 16 0 -1.395680 0.365543 -0.824950 14 8 0 -2.725898 0.516379 -0.350867 15 8 0 -0.696481 -0.790962 -1.283309 16 1 0 2.613046 2.196327 -0.421940 17 1 0 1.367161 3.019365 0.582841 18 1 0 3.420243 0.342571 -1.057374 19 1 0 3.160649 -1.435242 -1.194066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354701 0.000000 3 C 2.475330 1.479342 0.000000 4 C 2.889815 2.529255 1.488575 0.000000 5 C 2.438604 2.812948 2.518391 1.476227 0.000000 6 C 1.448549 2.425072 2.867014 2.476551 1.357727 7 H 1.087673 2.139592 3.473333 3.976397 3.397802 8 H 2.139528 1.090800 2.195738 3.495103 3.892510 9 C 3.658167 2.441663 1.342118 2.491316 3.774443 10 C 4.226727 3.786847 2.492051 1.342796 2.447048 11 H 3.438417 3.902438 3.495831 2.193537 1.091584 12 H 2.181580 3.390005 3.956901 3.473829 2.140714 13 S 3.138194 3.174776 3.204329 2.856114 2.529075 14 O 3.756177 4.210251 4.463144 3.943053 3.133421 15 O 2.701076 2.311853 2.638108 3.007298 3.092720 16 H 4.925570 4.231214 2.778627 2.139140 3.455838 17 H 4.883919 4.666221 3.491023 2.137066 2.710736 18 H 4.583476 3.453456 2.140341 2.780591 4.223461 19 H 4.015281 2.696135 2.134962 3.490114 4.650849 6 7 8 9 10 6 C 0.000000 7 H 2.182227 0.000000 8 H 3.426625 2.504426 0.000000 9 C 4.193441 4.547437 2.656799 0.000000 10 C 3.674735 5.311882 4.662798 2.960956 0.000000 11 H 2.137056 4.305188 4.977949 4.664161 2.652093 12 H 1.091644 2.467037 4.302086 5.278573 4.563530 13 S 2.823439 3.842458 3.849594 4.266222 3.698384 14 O 3.174817 4.209224 4.892010 5.620158 4.745567 15 O 3.079500 3.326166 2.670633 3.522732 4.030892 16 H 4.595428 6.005963 4.939314 2.726010 1.079970 17 H 4.045200 5.942210 5.612140 4.039549 1.079550 18 H 4.896381 5.532849 3.735580 1.080154 2.727855 19 H 4.842895 4.723221 2.461111 1.080759 4.041618 11 12 13 14 15 11 H 0.000000 12 H 2.491823 0.000000 13 S 2.973333 3.426544 0.000000 14 O 3.248191 3.323890 1.420206 0.000000 15 O 3.885812 3.866476 1.427051 2.587879 0.000000 16 H 3.731967 5.546093 4.425389 5.597463 4.540795 17 H 2.458244 4.753323 4.081414 4.887727 4.718022 18 H 4.944511 5.974229 4.821583 6.189055 4.275905 19 H 5.612137 5.900661 4.913166 6.258693 3.911587 16 17 18 19 16 H 0.000000 17 H 1.799780 0.000000 18 H 2.119376 3.751091 0.000000 19 H 3.752911 5.120305 1.801858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983655 0.8999981 0.8384988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3502903920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000205 -0.000028 0.000113 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.147046788123E-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=2.37D-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=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417534 -0.000290235 0.000624025 2 6 0.003756914 -0.001143828 0.004129545 3 6 0.001539985 -0.000518811 0.001840219 4 6 0.001196463 -0.000494981 0.001656800 5 6 0.002724923 -0.000202856 0.003663304 6 6 -0.000014754 -0.000060504 0.000545696 7 1 -0.000062735 0.000010393 -0.000032761 8 1 0.000549245 -0.000128980 0.000601131 9 6 -0.000044068 0.000633530 -0.000803128 10 6 -0.000270792 -0.000269424 -0.000747348 11 1 0.000335920 -0.000013454 0.000397275 12 1 -0.000092834 -0.000021214 -0.000073794 13 16 -0.005090248 -0.000536571 -0.005151229 14 8 -0.001042877 0.001596968 0.000059005 15 8 -0.003588073 0.001302375 -0.006075698 16 1 -0.000146105 -0.000013046 -0.000210743 17 1 -0.000023157 -0.000012208 -0.000088308 18 1 -0.000191440 0.000089124 -0.000269517 19 1 0.000046100 0.000073720 -0.000064471 ------------------------------------------------------------------- Cartesian Forces: Max 0.006075698 RMS 0.001754924 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.005155817 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 2.42514 # 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 -0.050230 -1.613081 1.210472 2 6 0 0.881348 -1.609368 0.228711 3 6 0 1.644500 -0.390619 -0.116049 4 6 0 1.128927 0.901324 0.413905 5 6 0 -0.055751 0.824829 1.290909 6 6 0 -0.522200 -0.358104 1.762834 7 1 0 -0.529760 -2.529990 1.546115 8 1 0 1.142791 -2.517769 -0.315755 9 6 0 2.782674 -0.493227 -0.820176 10 6 0 1.721008 2.082770 0.174975 11 1 0 -0.462298 1.773876 1.645182 12 1 0 -1.315797 -0.401093 2.511098 13 16 0 -1.403133 0.364696 -0.832577 14 8 0 -2.729013 0.521139 -0.350657 15 8 0 -0.706995 -0.787079 -1.301029 16 1 0 2.607050 2.195923 -0.432105 17 1 0 1.365840 3.018983 0.578455 18 1 0 3.412592 0.347820 -1.070240 19 1 0 3.162586 -1.431995 -1.197490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353405 0.000000 3 C 2.475112 1.478719 0.000000 4 C 2.889145 2.529657 1.488550 0.000000 5 C 2.439243 2.816333 2.519464 1.475957 0.000000 6 C 1.450113 2.426756 2.868074 2.476285 1.356325 7 H 1.087809 2.138768 3.473775 3.975809 3.397738 8 H 2.138019 1.090866 2.194621 3.496111 3.897542 9 C 3.661004 2.441511 1.342298 2.490503 3.774998 10 C 4.227157 3.786793 2.491626 1.342931 2.446344 11 H 3.439513 3.906163 3.496508 2.193032 1.091549 12 H 2.182247 3.390673 3.957951 3.474361 2.139968 13 S 3.148967 3.200330 3.220556 2.872806 2.556629 14 O 3.764026 4.231953 4.473696 3.951303 3.151713 15 O 2.724198 2.353528 2.662872 3.026931 3.120979 16 H 4.926227 4.230244 2.777876 2.139292 3.455313 17 H 4.884743 4.666764 3.490755 2.137215 2.709765 18 H 4.586711 3.453267 2.140542 2.779241 4.222792 19 H 4.019111 2.696211 2.135079 3.489518 4.652212 6 7 8 9 10 6 C 0.000000 7 H 2.182685 0.000000 8 H 3.428831 2.502826 0.000000 9 C 4.196712 4.551919 2.653757 0.000000 10 C 3.675751 5.312584 4.662629 2.958584 0.000000 11 H 2.136064 4.305535 4.983954 4.663431 2.650236 12 H 1.091578 2.466019 4.303030 5.282361 4.566096 13 S 2.834544 3.847098 3.880392 4.272841 3.705023 14 O 3.179612 4.212344 4.922098 5.623885 4.745278 15 O 3.099263 3.342961 2.718044 3.534878 4.038542 16 H 4.597067 6.007262 4.937255 2.722677 1.080010 17 H 4.046254 5.943128 5.612930 4.037227 1.079553 18 H 4.899717 5.537983 3.732673 1.080134 2.724347 19 H 4.847103 4.729311 2.456813 1.080733 4.039230 11 12 13 14 15 11 H 0.000000 12 H 2.491738 0.000000 13 S 3.001707 3.431359 0.000000 14 O 3.269666 3.322248 1.419394 0.000000 15 O 3.911334 3.879683 1.425006 2.589054 0.000000 16 H 3.730167 5.549385 4.426663 5.593309 4.542712 17 H 2.455665 4.756386 4.086987 4.885723 4.723898 18 H 4.941855 5.978672 4.821616 6.186045 4.279283 19 H 5.612323 5.905277 4.920066 6.264407 3.924320 16 17 18 19 16 H 0.000000 17 H 1.799795 0.000000 18 H 2.114615 3.747332 0.000000 19 H 3.749163 5.117957 1.801788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904713 0.8940523 0.8355592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8878786248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247582580056E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-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 0.000449653 -0.000264406 0.000641121 2 6 0.003405350 -0.000984747 0.003798004 3 6 0.001529995 -0.000474442 0.001793381 4 6 0.001201328 -0.000457552 0.001635176 5 6 0.002482656 -0.000248101 0.003311029 6 6 0.000032452 -0.000094212 0.000522236 7 1 -0.000041756 0.000005153 -0.000020249 8 1 0.000500048 -0.000104179 0.000563905 9 6 -0.000060111 0.000572038 -0.000754717 10 6 -0.000271140 -0.000261273 -0.000698160 11 1 0.000312098 -0.000021162 0.000367882 12 1 -0.000078303 -0.000018668 -0.000063176 13 16 -0.004838070 -0.000498698 -0.004877544 14 8 -0.000981458 0.001541794 0.000067723 15 8 -0.003326940 0.001187828 -0.005682481 16 1 -0.000138702 -0.000014759 -0.000193345 17 1 -0.000030054 -0.000011150 -0.000092403 18 1 -0.000181003 0.000077676 -0.000246008 19 1 0.000033956 0.000068859 -0.000072374 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682481 RMS 0.001640206 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 = 0.005106867 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 2.72834 # 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 -0.048179 -1.614326 1.213237 2 6 0 0.895535 -1.613249 0.244608 3 6 0 1.650743 -0.392541 -0.108269 4 6 0 1.133988 0.899212 0.420885 5 6 0 -0.045414 0.823671 1.304633 6 6 0 -0.522025 -0.358358 1.765115 7 1 0 -0.531909 -2.530341 1.545667 8 1 0 1.167890 -2.524714 -0.289414 9 6 0 2.782573 -0.490988 -0.823438 10 6 0 1.719889 2.081837 0.172082 11 1 0 -0.447309 1.773081 1.663108 12 1 0 -1.320042 -0.402196 2.508519 13 16 0 -1.410743 0.363870 -0.840327 14 8 0 -2.732164 0.526056 -0.350407 15 8 0 -0.717513 -0.783280 -1.318871 16 1 0 2.601010 2.195450 -0.442096 17 1 0 1.364111 3.018638 0.573652 18 1 0 3.404914 0.352836 -1.082900 19 1 0 3.164109 -1.428792 -1.201435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352345 0.000000 3 C 2.474968 1.478170 0.000000 4 C 2.888462 2.529899 1.488511 0.000000 5 C 2.439711 2.819151 2.520398 1.475705 0.000000 6 C 1.451397 2.428202 2.869086 2.476048 1.355136 7 H 1.087929 2.138085 3.474141 3.975196 3.397671 8 H 2.136724 1.090929 2.193655 3.496990 3.901894 9 C 3.663753 2.441538 1.342460 2.489744 3.775516 10 C 4.227492 3.786618 2.491169 1.343050 2.445802 11 H 3.440380 3.909297 3.497072 2.192548 1.091515 12 H 2.182808 3.391271 3.958943 3.474786 2.139338 13 S 3.160216 3.225678 3.237401 2.890139 2.583872 14 O 3.772267 4.253336 4.484677 3.959959 3.169600 15 O 2.747766 2.394836 2.688284 3.047226 3.149093 16 H 4.926735 4.229231 2.777075 2.139421 3.454910 17 H 4.885487 4.667142 3.490461 2.137350 2.709055 18 H 4.589752 3.453224 2.140704 2.777949 4.222175 19 H 4.022916 2.696571 2.135206 3.488970 4.653493 6 7 8 9 10 6 C 0.000000 7 H 2.183064 0.000000 8 H 3.430744 2.501373 0.000000 9 C 4.199829 4.556030 2.651118 0.000000 10 C 3.676749 5.313145 4.662402 2.956312 0.000000 11 H 2.135186 4.305856 4.989214 4.662730 2.648629 12 H 1.091514 2.465206 4.303873 5.285950 4.568428 13 S 2.846008 3.852502 3.911109 4.279599 3.711770 14 O 3.184704 4.216371 4.951903 5.627651 4.744915 15 O 3.119254 3.360394 2.765343 3.547040 4.046327 16 H 4.598594 6.008285 4.935291 2.719436 1.080045 17 H 4.047369 5.943978 5.613568 4.035018 1.079552 18 H 4.902840 5.542621 3.730173 1.080124 2.720980 19 H 4.851168 4.735032 2.453103 1.080708 4.036934 11 12 13 14 15 11 H 0.000000 12 H 2.491628 0.000000 13 S 3.030061 3.436547 0.000000 14 O 3.290878 3.321024 1.418619 0.000000 15 O 3.937029 3.893223 1.423210 2.590580 0.000000 16 H 3.728610 5.552346 4.428029 5.589099 4.544685 17 H 2.453481 4.759253 4.092304 4.883270 4.729629 18 H 4.939360 5.982773 4.821776 6.183064 4.282622 19 H 5.612480 5.909760 4.926795 6.269905 3.936682 16 17 18 19 16 H 0.000000 17 H 1.799806 0.000000 18 H 2.110004 3.743733 0.000000 19 H 3.745505 5.115717 1.801732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4826288 0.8880675 0.8325631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4256856102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340815162315E-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 0.000490655 -0.000243205 0.000653454 2 6 0.003083497 -0.000849588 0.003475838 3 6 0.001489346 -0.000429486 0.001714270 4 6 0.001176569 -0.000414745 0.001574462 5 6 0.002242284 -0.000273667 0.002967404 6 6 0.000084089 -0.000116429 0.000497527 7 1 -0.000023156 0.000001175 -0.000008852 8 1 0.000451016 -0.000082584 0.000522257 9 6 -0.000071354 0.000500123 -0.000687426 10 6 -0.000265275 -0.000249578 -0.000629017 11 1 0.000284819 -0.000026499 0.000334942 12 1 -0.000064482 -0.000016727 -0.000054168 13 16 -0.004558000 -0.000448521 -0.004580093 14 8 -0.000913153 0.001464356 0.000070998 15 8 -0.003097318 0.001084262 -0.005290949 16 1 -0.000129160 -0.000015469 -0.000173159 17 1 -0.000035137 -0.000010795 -0.000091648 18 1 -0.000168675 0.000065348 -0.000221350 19 1 0.000023435 0.000062030 -0.000074488 ------------------------------------------------------------------- Cartesian Forces: Max 0.005290949 RMS 0.001523964 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 = 0.005225017 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 3.03154 # 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 -0.045786 -1.615557 1.216333 2 6 0 0.909472 -1.616859 0.260323 3 6 0 1.657263 -0.394420 -0.100245 4 6 0 1.139294 0.897115 0.428111 5 6 0 -0.035313 0.822353 1.317903 6 6 0 -0.521584 -0.358776 1.767473 7 1 0 -0.533185 -2.530836 1.545763 8 1 0 1.192546 -2.531232 -0.263171 9 6 0 2.782437 -0.488908 -0.826635 10 6 0 1.718728 2.080896 0.169299 11 1 0 -0.432594 1.772018 1.680715 12 1 0 -1.323841 -0.403286 2.506167 13 16 0 -1.418494 0.363085 -0.848191 14 8 0 -2.735341 0.531088 -0.350129 15 8 0 -0.728144 -0.779539 -1.336870 16 1 0 2.595005 2.194937 -0.451749 17 1 0 1.362016 3.018301 0.568616 18 1 0 3.397278 0.357537 -1.095268 19 1 0 3.165256 -1.425733 -1.205690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351471 0.000000 3 C 2.474859 1.477686 0.000000 4 C 2.887772 2.530027 1.488461 0.000000 5 C 2.440048 2.821498 2.521209 1.475473 0.000000 6 C 1.452459 2.429444 2.870020 2.475817 1.354119 7 H 1.088034 2.137514 3.474431 3.974566 3.397598 8 H 2.135616 1.090987 2.192822 3.497752 3.905632 9 C 3.666319 2.441669 1.342605 2.489050 3.775999 10 C 4.227713 3.786367 2.490707 1.343155 2.445380 11 H 3.441066 3.911923 3.497538 2.192100 1.091480 12 H 2.183277 3.391794 3.959854 3.475110 2.138800 13 S 3.172004 3.250909 3.254768 2.907991 2.610762 14 O 3.780951 4.274458 4.495995 3.968932 3.187054 15 O 2.771891 2.435963 2.714355 3.068168 3.177089 16 H 4.927082 4.228221 2.776272 2.139530 3.454595 17 H 4.886111 4.667392 3.490159 2.137470 2.708532 18 H 4.592525 3.453266 2.140833 2.776747 4.221627 19 H 4.026539 2.697088 2.135336 3.488475 4.654682 6 7 8 9 10 6 C 0.000000 7 H 2.183377 0.000000 8 H 3.432393 2.500077 0.000000 9 C 4.202724 4.559724 2.648836 0.000000 10 C 3.677657 5.313552 4.662148 2.954193 0.000000 11 H 2.134415 4.306145 4.993769 4.662083 2.647257 12 H 1.091451 2.464545 4.304601 5.289274 4.570486 13 S 2.857836 3.858700 3.941680 4.286511 3.718645 14 O 3.190112 4.221288 4.981330 5.631458 4.744516 15 O 3.139531 3.378553 2.812526 3.559351 4.054358 16 H 4.599948 6.009039 4.933470 2.716376 1.080077 17 H 4.048439 5.944705 5.614081 4.032969 1.079549 18 H 4.905698 5.546736 3.728031 1.080122 2.717835 19 H 4.854986 4.740275 2.449910 1.080682 4.034785 11 12 13 14 15 11 H 0.000000 12 H 2.491513 0.000000 13 S 3.058178 3.442092 0.000000 14 O 3.311628 3.320213 1.417877 0.000000 15 O 3.962779 3.907091 1.421612 2.592343 0.000000 16 H 3.727280 5.554942 4.429562 5.584917 4.546896 17 H 2.451655 4.761847 4.097407 4.880436 4.735318 18 H 4.937080 5.986497 4.822109 6.180159 4.286073 19 H 5.612617 5.913990 4.933400 6.275203 3.948840 16 17 18 19 16 H 0.000000 17 H 1.799814 0.000000 18 H 2.105659 3.740383 0.000000 19 H 3.742041 5.113636 1.801688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748416 0.8820510 0.8295022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9636469373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426819216625E-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=7.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000536278 -0.000225796 0.000664256 2 6 0.002791555 -0.000734877 0.003168763 3 6 0.001426413 -0.000385776 0.001612919 4 6 0.001129468 -0.000370480 0.001485677 5 6 0.002010589 -0.000284087 0.002639465 6 6 0.000137285 -0.000130617 0.000474867 7 1 -0.000006564 -0.000001942 0.000001903 8 1 0.000404238 -0.000064274 0.000479132 9 6 -0.000075301 0.000424309 -0.000607449 10 6 -0.000252190 -0.000235622 -0.000546567 11 1 0.000256035 -0.000029712 0.000300598 12 1 -0.000051389 -0.000015282 -0.000046037 13 16 -0.004267094 -0.000388830 -0.004276041 14 8 -0.000843578 0.001372139 0.000071023 15 8 -0.002899346 0.000990060 -0.004915373 16 1 -0.000118138 -0.000015322 -0.000151695 17 1 -0.000038188 -0.000010972 -0.000086898 18 1 -0.000155294 0.000052997 -0.000196788 19 1 0.000015221 0.000054086 -0.000071754 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915373 RMS 0.001410192 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 = 0.005419525 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 3.33474 # 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 -0.042972 -1.616791 1.219788 2 6 0 0.923212 -1.620242 0.275865 3 6 0 1.663998 -0.396249 -0.092059 4 6 0 1.144776 0.895053 0.435481 5 6 0 -0.025479 0.820909 1.330690 6 6 0 -0.520830 -0.359333 1.769928 7 1 0 -0.533547 -2.531467 1.546473 8 1 0 1.216714 -2.537331 -0.237133 9 6 0 2.782296 -0.487029 -0.829690 10 6 0 1.717557 2.079953 0.166708 11 1 0 -0.418300 1.770725 1.697829 12 1 0 -1.327153 -0.404381 2.504058 13 16 0 -1.426373 0.362364 -0.856161 14 8 0 -2.738538 0.536192 -0.349827 15 8 0 -0.738991 -0.775841 -1.355067 16 1 0 2.589117 2.194414 -0.460913 17 1 0 1.359617 3.017943 0.563531 18 1 0 3.389751 0.361862 -1.107269 19 1 0 3.166101 -1.422899 -1.210037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350745 0.000000 3 C 2.474755 1.477258 0.000000 4 C 2.887082 2.530074 1.488405 0.000000 5 C 2.440284 2.823454 2.521909 1.475261 0.000000 6 C 1.453341 2.430508 2.870859 2.475576 1.353246 7 H 1.088127 2.137036 3.474644 3.973929 3.397517 8 H 2.134672 1.091038 2.192110 3.498406 3.908823 9 C 3.668632 2.441847 1.342732 2.488429 3.776446 10 C 4.227808 3.786073 2.490262 1.343245 2.445040 11 H 3.441607 3.914115 3.497920 2.191696 1.091444 12 H 2.183668 3.392241 3.960666 3.475338 2.138337 13 S 3.184403 3.276089 3.272574 2.926245 2.637250 14 O 3.790132 4.295359 4.507573 3.978143 3.204043 15 O 2.796697 2.477069 2.741101 3.089746 3.204996 16 H 4.927264 4.227254 2.775505 2.139622 3.454341 17 H 4.886583 4.667544 3.489865 2.137573 2.708133 18 H 4.594981 3.453348 2.140936 2.775659 4.221157 19 H 4.029863 2.697666 2.135462 3.488034 4.655766 6 7 8 9 10 6 C 0.000000 7 H 2.183634 0.000000 8 H 3.433807 2.498940 0.000000 9 C 4.205349 4.562970 2.646868 0.000000 10 C 3.678425 5.313795 4.661894 2.952266 0.000000 11 H 2.133743 4.306396 4.997670 4.661504 2.646099 12 H 1.091391 2.463995 4.305214 5.292285 4.572241 13 S 2.870053 3.865754 3.972070 4.293607 3.725678 14 O 3.195865 4.227111 5.010315 5.635322 4.744132 15 O 3.160168 3.397552 2.859616 3.571959 4.062756 16 H 4.601091 6.009540 4.931833 2.713567 1.080104 17 H 4.049379 5.945267 5.614496 4.031117 1.079544 18 H 4.908261 5.550312 3.726198 1.080124 2.714974 19 H 4.858479 4.744962 2.447164 1.080659 4.032825 11 12 13 14 15 11 H 0.000000 12 H 2.491407 0.000000 13 S 3.085864 3.448016 0.000000 14 O 3.331736 3.319841 1.417169 0.000000 15 O 3.988485 3.921321 1.420180 2.594249 0.000000 16 H 3.726156 5.557154 4.431342 5.580855 4.549531 17 H 2.450138 4.764104 4.102362 4.877313 4.741094 18 H 4.935050 5.989824 4.822666 6.177381 4.289788 19 H 5.612740 5.917872 4.939961 6.280347 3.960992 16 17 18 19 16 H 0.000000 17 H 1.799821 0.000000 18 H 2.101674 3.737349 0.000000 19 H 3.738857 5.111752 1.801653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4671119 0.8760046 0.8263652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5013789064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505856226249E-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 0.000582682 -0.000211530 0.000675413 2 6 0.002527146 -0.000636942 0.002879008 3 6 0.001348200 -0.000344425 0.001497746 4 6 0.001066555 -0.000327548 0.001378558 5 6 0.001791205 -0.000283351 0.002330814 6 6 0.000189502 -0.000139609 0.000456312 7 1 0.000008252 -0.000004493 0.000012259 8 1 0.000360685 -0.000049019 0.000436275 9 6 -0.000070916 0.000349772 -0.000520249 10 6 -0.000231490 -0.000220425 -0.000456878 11 1 0.000227027 -0.000031099 0.000266240 12 1 -0.000039086 -0.000014249 -0.000038306 13 16 -0.003976975 -0.000323564 -0.003976849 14 8 -0.000775981 0.001271314 0.000069439 15 8 -0.002729649 0.000904127 -0.004562055 16 1 -0.000106081 -0.000014558 -0.000130062 17 1 -0.000039218 -0.000011448 -0.000079216 18 1 -0.000141393 0.000041276 -0.000173032 19 1 0.000009533 0.000045774 -0.000065417 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562055 RMS 0.001301311 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 = 0.005629846 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 3.63794 # 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 -0.039666 -1.618043 1.223644 2 6 0 0.936786 -1.623429 0.291233 3 6 0 1.670892 -0.398023 -0.083789 4 6 0 1.150375 0.893037 0.442902 5 6 0 -0.015942 0.819366 1.342959 6 6 0 -0.519714 -0.360013 1.772509 7 1 0 -0.532939 -2.532235 1.547887 8 1 0 1.240359 -2.543027 -0.211399 9 6 0 2.782190 -0.485377 -0.832529 10 6 0 1.716421 2.079010 0.164386 11 1 0 -0.404562 1.769241 1.714283 12 1 0 -1.329926 -0.405499 2.502231 13 16 0 -1.434375 0.361728 -0.864237 14 8 0 -2.741755 0.541331 -0.349501 15 8 0 -0.750149 -0.772176 -1.373500 16 1 0 2.583441 2.193899 -0.469453 17 1 0 1.356999 3.017539 0.558570 18 1 0 3.382405 0.365772 -1.118824 19 1 0 3.166738 -1.420350 -1.214271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350140 0.000000 3 C 2.474639 1.476880 0.000000 4 C 2.886395 2.530064 1.488347 0.000000 5 C 2.440443 2.825079 2.522510 1.475069 0.000000 6 C 1.454077 2.431418 2.871593 2.475316 1.352492 7 H 1.088209 2.136632 3.474780 3.973289 3.397427 8 H 2.133871 1.091080 2.191503 3.498963 3.911523 9 C 3.670647 2.442032 1.342842 2.487884 3.776857 10 C 4.227773 3.785760 2.489850 1.343321 2.444753 11 H 3.442030 3.915929 3.498228 2.191340 1.091407 12 H 2.183991 3.392617 3.961372 3.475476 2.137934 13 S 3.197491 3.301267 3.290745 2.944798 2.663287 14 O 3.799864 4.316062 4.519341 3.987515 3.220525 15 O 2.822310 2.518277 2.768535 3.111952 3.232834 16 H 4.927288 4.226359 2.774805 2.139699 3.454124 17 H 4.886882 4.667616 3.489587 2.137658 2.707803 18 H 4.597091 3.453438 2.141018 2.774699 4.220769 19 H 4.032808 2.698235 2.135579 3.487650 4.656738 6 7 8 9 10 6 C 0.000000 7 H 2.183845 0.000000 8 H 3.435011 2.497957 0.000000 9 C 4.207673 4.565751 2.645178 0.000000 10 C 3.679021 5.313876 4.661660 2.950557 0.000000 11 H 2.133161 4.306607 5.000967 4.661002 2.645128 12 H 1.091332 2.463527 4.305715 5.294951 4.573679 13 S 2.882698 3.873751 4.002249 4.300931 3.732912 14 O 3.202002 4.233882 5.038806 5.639275 4.743824 15 O 3.181250 3.417527 2.906633 3.585014 4.071649 16 H 4.602004 6.009811 4.930409 2.711061 1.080127 17 H 4.050131 5.945638 5.614834 4.029485 1.079538 18 H 4.910510 5.553351 3.724633 1.080129 2.712437 19 H 4.861595 4.749044 2.444810 1.080638 4.031083 11 12 13 14 15 11 H 0.000000 12 H 2.491317 0.000000 13 S 3.112937 3.454368 0.000000 14 O 3.351036 3.319958 1.416494 0.000000 15 O 4.014055 3.935973 1.418891 2.596222 0.000000 16 H 3.725211 5.558977 4.433458 5.577014 4.552772 17 H 2.448880 4.765981 4.107248 4.874012 4.747095 18 H 4.933289 5.992743 4.823505 6.174789 4.293925 19 H 5.612851 5.921343 4.946571 6.285405 3.973348 16 17 18 19 16 H 0.000000 17 H 1.799826 0.000000 18 H 2.098112 3.734674 0.000000 19 H 3.736012 5.110086 1.801625 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594423 0.8699261 0.8231393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0383635764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000209 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578298408897E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-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 0.000626594 -0.000199870 0.000687577 2 6 0.002287200 -0.000552592 0.002607024 3 6 0.001260317 -0.000306071 0.001375621 4 6 0.000993407 -0.000287736 0.001261267 5 6 0.001585978 -0.000274683 0.002043331 6 6 0.000238659 -0.000145509 0.000442757 7 1 0.000021392 -0.000006660 0.000022262 8 1 0.000320704 -0.000036496 0.000394653 9 6 -0.000058383 0.000280271 -0.000430490 10 6 -0.000203469 -0.000204737 -0.000365160 11 1 0.000198647 -0.000030962 0.000232792 12 1 -0.000027682 -0.000013567 -0.000030724 13 16 -0.003695380 -0.000256800 -0.003689900 14 8 -0.000712032 0.001166843 0.000067376 15 8 -0.002583155 0.000825677 -0.004232454 16 1 -0.000093336 -0.000013423 -0.000109052 17 1 -0.000038395 -0.000012006 -0.000069684 18 1 -0.000127311 0.000030652 -0.000150457 19 1 0.000006247 0.000037667 -0.000056742 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232454 RMS 0.001198720 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 = 0.005813789 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 3.94114 # 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 -0.035807 -1.619327 1.227945 2 6 0 0.950208 -1.626443 0.306408 3 6 0 1.677891 -0.399738 -0.075504 4 6 0 1.156033 0.891078 0.450288 5 6 0 -0.006738 0.817748 1.354669 6 6 0 -0.518199 -0.360805 1.775254 7 1 0 -0.531300 -2.533144 1.550100 8 1 0 1.263444 -2.548330 -0.186068 9 6 0 2.782167 -0.483969 -0.835083 10 6 0 1.715370 2.078066 0.162399 11 1 0 -0.391505 1.767605 1.729918 12 1 0 -1.332106 -0.406657 2.500743 13 16 0 -1.442493 0.361195 -0.872419 14 8 0 -2.744994 0.546469 -0.349151 15 8 0 -0.761701 -0.768539 -1.392200 16 1 0 2.578079 2.193406 -0.477246 17 1 0 1.354260 3.017070 0.553888 18 1 0 3.375315 0.369247 -1.129854 19 1 0 3.167278 -1.418122 -1.218210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349632 0.000000 3 C 2.474498 1.476545 0.000000 4 C 2.885717 2.530015 1.488287 0.000000 5 C 2.440540 2.826422 2.523022 1.474896 0.000000 6 C 1.454691 2.432193 2.872217 2.475034 1.351840 7 H 1.088283 2.136292 3.474844 3.972653 3.397327 8 H 2.133198 1.091112 2.190991 3.499430 3.913785 9 C 3.672343 2.442196 1.342937 2.487418 3.777231 10 C 4.227614 3.785445 2.489481 1.343384 2.444497 11 H 3.442354 3.917414 3.498474 2.191033 1.091369 12 H 2.184256 3.392926 3.961967 3.475531 2.137581 13 S 3.211348 3.326463 3.309213 2.963557 2.688820 14 O 3.810196 4.336568 4.531236 3.996982 3.236454 15 O 2.848846 2.559669 2.796661 3.134772 3.260608 16 H 4.927170 4.225555 2.774189 2.139765 3.453929 17 H 4.887005 4.667624 3.489333 2.137726 2.707505 18 H 4.598847 3.453516 2.141083 2.773873 4.220461 19 H 4.035333 2.698751 2.135686 3.487319 4.657596 6 7 8 9 10 6 C 0.000000 7 H 2.184015 0.000000 8 H 3.436029 2.497121 0.000000 9 C 4.209684 4.568072 2.643734 0.000000 10 C 3.679432 5.313803 4.661460 2.949076 0.000000 11 H 2.132659 4.306776 5.003713 4.660580 2.644319 12 H 1.091276 2.463120 4.306112 5.297260 4.574802 13 S 2.895820 3.882791 4.032184 4.308533 3.740401 14 O 3.208560 4.241652 5.066749 5.643354 4.743661 15 O 3.202859 3.438611 2.953578 3.598662 4.081154 16 H 4.602682 6.009879 4.929210 2.708881 1.080146 17 H 4.050664 5.945810 5.615110 4.028081 1.079534 18 H 4.912441 5.555868 3.723304 1.080135 2.710239 19 H 4.864307 4.752504 2.442800 1.080619 4.029571 11 12 13 14 15 11 H 0.000000 12 H 2.491248 0.000000 13 S 3.139224 3.461214 0.000000 14 O 3.369364 3.320632 1.415854 0.000000 15 O 4.039392 3.951117 1.417726 2.598201 0.000000 16 H 3.724420 5.560422 4.436007 5.573501 4.556795 17 H 2.447837 4.767464 4.112159 4.870650 4.753460 18 H 4.931798 5.995255 4.824688 6.172446 4.298638 19 H 5.612954 5.924368 4.953336 6.290456 3.986115 16 17 18 19 16 H 0.000000 17 H 1.799831 0.000000 18 H 2.095003 3.732374 0.000000 19 H 3.733539 5.108649 1.801603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518377 0.8638122 0.8198111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5741012644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644579626328E-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=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-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 0.000665367 -0.000190320 0.000700371 2 6 0.002068736 -0.000479326 0.002352494 3 6 0.001167179 -0.000270979 0.001251903 4 6 0.000914588 -0.000252005 0.001140366 5 6 0.001395852 -0.000260600 0.001778089 6 6 0.000283116 -0.000149672 0.000434128 7 1 0.000032882 -0.000008534 0.000031799 8 1 0.000284327 -0.000026412 0.000354775 9 6 -0.000038802 0.000218200 -0.000341999 10 6 -0.000169099 -0.000189053 -0.000275612 11 1 0.000171479 -0.000029606 0.000200904 12 1 -0.000017282 -0.000013179 -0.000023219 13 16 -0.003427254 -0.000192147 -0.003419667 14 8 -0.000652363 0.001062577 0.000065510 15 8 -0.002454255 0.000754055 -0.003925232 16 1 -0.000080214 -0.000012124 -0.000089232 17 1 -0.000035996 -0.000012470 -0.000059250 18 1 -0.000113289 0.000021415 -0.000129284 19 1 0.000005029 0.000030180 -0.000046844 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925232 RMS 0.001103115 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 = 0.005941150 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 4.24433 # 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 -0.031349 -1.620656 1.232735 2 6 0 0.963478 -1.629297 0.321362 3 6 0 1.684948 -0.401391 -0.067270 4 6 0 1.161698 0.889181 0.457568 5 6 0 0.002097 0.816074 1.365776 6 6 0 -0.516249 -0.361705 1.778201 7 1 0 -0.528575 -2.534201 1.553208 8 1 0 1.285922 -2.553251 -0.161249 9 6 0 2.782279 -0.482807 -0.837291 10 6 0 1.714466 2.077119 0.160806 11 1 0 -0.379247 1.765854 1.744585 12 1 0 -1.333640 -0.407869 2.499661 13 16 0 -1.450728 0.360779 -0.880711 14 8 0 -2.748254 0.551577 -0.348772 15 8 0 -0.773710 -0.764928 -1.411181 16 1 0 2.573136 2.192935 -0.484187 17 1 0 1.351509 3.016523 0.549610 18 1 0 3.368560 0.372284 -1.140274 19 1 0 3.167835 -1.416231 -1.221701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349206 0.000000 3 C 2.474327 1.476248 0.000000 4 C 2.885053 2.529936 1.488228 0.000000 5 C 2.440588 2.827524 2.523456 1.474741 0.000000 6 C 1.455204 2.432851 2.872735 2.474731 1.351273 7 H 1.088348 2.136005 3.474840 3.972027 3.397218 8 H 2.132634 1.091135 2.190561 3.499815 3.915656 9 C 3.673719 2.442325 1.343017 2.487025 3.777566 10 C 4.227345 3.785140 2.489157 1.343435 2.444258 11 H 3.442596 3.918612 3.498667 2.190772 1.091330 12 H 2.184471 3.393173 3.962455 3.475514 2.137271 13 S 3.226046 3.351682 3.327920 2.982443 2.713797 14 O 3.821169 4.356862 4.543201 4.006480 3.251779 15 O 2.876398 2.601281 2.825466 3.158180 3.288303 16 H 4.926930 4.224851 2.773666 2.139821 3.453745 17 H 4.886960 4.667581 3.489106 2.137775 2.707215 18 H 4.600257 3.453568 2.141135 2.773179 4.220226 19 H 4.037428 2.699191 2.135782 3.487041 4.658339 6 7 8 9 10 6 C 0.000000 7 H 2.184151 0.000000 8 H 3.436883 2.496423 0.000000 9 C 4.211383 4.569951 2.642509 0.000000 10 C 3.679663 5.313595 4.661298 2.947821 0.000000 11 H 2.132230 4.306901 5.005962 4.660236 2.643648 12 H 1.091221 2.462761 4.306415 5.299212 4.575627 13 S 2.909475 3.892973 4.061829 4.316465 3.748204 14 O 3.215578 4.250474 5.094085 5.647601 4.743714 15 O 3.225064 3.460928 3.000420 3.613032 4.091381 16 H 4.603139 6.009776 4.928234 2.707031 1.080159 17 H 4.050972 5.945794 5.615336 4.026898 1.079530 18 H 4.914059 5.557892 3.722180 1.080142 2.708376 19 H 4.866612 4.755358 2.441100 1.080604 4.028288 11 12 13 14 15 11 H 0.000000 12 H 2.491200 0.000000 13 S 3.164567 3.468637 0.000000 14 O 3.386563 3.321932 1.415252 0.000000 15 O 4.064396 3.966825 1.416675 2.600139 0.000000 16 H 3.723760 5.561513 4.439089 5.570421 4.561760 17 H 2.446968 4.768562 4.117198 4.867351 4.760318 18 H 4.930568 5.997370 4.826286 6.170416 4.304072 19 H 5.613048 5.926939 4.960359 6.295584 3.999484 16 17 18 19 16 H 0.000000 17 H 1.799835 0.000000 18 H 2.092347 3.730442 0.000000 19 H 3.731443 5.107435 1.801585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4443054 0.8576603 0.8163679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1082276448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705161925032E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-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=6.53D-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 0.000696940 -0.000182350 0.000712654 2 6 0.001869221 -0.000415303 0.002114897 3 6 0.001072177 -0.000239198 0.001130579 4 6 0.000833755 -0.000220705 0.001020861 5 6 0.001221328 -0.000243054 0.001535779 6 6 0.000321702 -0.000152853 0.000429620 7 1 0.000042709 -0.000010136 0.000040667 8 1 0.000251434 -0.000018444 0.000316934 9 6 -0.000013850 0.000164782 -0.000257795 10 6 -0.000129910 -0.000173664 -0.000191401 11 1 0.000145965 -0.000027348 0.000171059 12 1 -0.000007982 -0.000013027 -0.000015838 13 16 -0.003175511 -0.000132402 -0.003168578 14 8 -0.000596994 0.000961374 0.000064147 15 8 -0.002337510 0.000688593 -0.003637640 16 1 -0.000067034 -0.000010807 -0.000070990 17 1 -0.000032358 -0.000012725 -0.000048669 18 1 -0.000099519 0.000013703 -0.000109661 19 1 0.000005437 0.000023567 -0.000036625 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637640 RMS 0.001014704 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 = 0.005994225 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 4.54751 # 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 -0.026260 -1.622041 1.238053 2 6 0 0.976579 -1.632003 0.336055 3 6 0 1.692018 -0.402980 -0.059144 4 6 0 1.167325 0.887352 0.464677 5 6 0 0.010529 0.814364 1.376242 6 6 0 -0.513842 -0.362709 1.781392 7 1 0 -0.524724 -2.535413 1.557292 8 1 0 1.307743 -2.557800 -0.137058 9 6 0 2.782575 -0.481885 -0.839101 10 6 0 1.713768 2.076168 0.159652 11 1 0 -0.367893 1.764026 1.758151 12 1 0 -1.334483 -0.409152 2.499053 13 16 0 -1.459078 0.360491 -0.889119 14 8 0 -2.751536 0.556626 -0.348359 15 8 0 -0.786219 -0.761345 -1.430438 16 1 0 2.568722 2.192481 -0.490188 17 1 0 1.348859 3.015892 0.545840 18 1 0 3.362217 0.374897 -1.150002 19 1 0 3.168519 -1.414674 -1.224625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348846 0.000000 3 C 2.474127 1.475985 0.000000 4 C 2.884407 2.529838 1.488170 0.000000 5 C 2.440597 2.828419 2.523819 1.474603 0.000000 6 C 1.455634 2.433405 2.873153 2.474411 1.350781 7 H 1.088407 2.135762 3.474777 3.971418 3.397099 8 H 2.132168 1.091148 2.190202 3.500125 3.917184 9 C 3.674789 2.442414 1.343084 2.486701 3.777863 10 C 4.226984 3.784852 2.488880 1.343475 2.444027 11 H 3.442769 3.919563 3.498815 2.190553 1.091291 12 H 2.184644 3.393367 3.962842 3.475435 2.136996 13 S 3.241644 3.376907 3.346812 3.001389 2.738175 14 O 3.832808 4.376912 4.555179 4.015952 3.266447 15 O 2.905026 2.643103 2.854913 3.182137 3.315889 16 H 4.926593 4.224248 2.773234 2.139869 3.453566 17 H 4.886771 4.667497 3.488903 2.137808 2.706921 18 H 4.601341 3.453589 2.141175 2.772608 4.220054 19 H 4.039108 2.699547 2.135867 3.486810 4.658972 6 7 8 9 10 6 C 0.000000 7 H 2.184258 0.000000 8 H 3.437593 2.495848 0.000000 9 C 4.212784 4.571423 2.641480 0.000000 10 C 3.679730 5.313279 4.661175 2.946776 0.000000 11 H 2.131864 4.306985 5.007769 4.659965 2.643094 12 H 1.091168 2.462440 4.306638 5.300824 4.576183 13 S 2.923716 3.904383 4.091126 4.324779 3.756384 14 O 3.223087 4.260388 5.120746 5.652054 4.744051 15 O 3.247915 3.484569 3.047090 3.628232 4.102414 16 H 4.603397 6.009539 4.927467 2.705495 1.080169 17 H 4.051072 5.945615 5.615521 4.025921 1.079527 18 H 4.915380 5.559465 3.721240 1.080148 2.706825 19 H 4.868526 4.757642 2.439677 1.080591 4.027220 11 12 13 14 15 11 H 0.000000 12 H 2.491171 0.000000 13 S 3.188829 3.476720 0.000000 14 O 3.402492 3.323931 1.414687 0.000000 15 O 4.088960 3.983156 1.415727 2.602002 0.000000 16 H 3.723211 5.562289 4.442803 5.567879 4.567799 17 H 2.446243 4.769307 4.122471 4.864238 4.767782 18 H 4.929579 5.999111 4.828369 6.168762 4.310361 19 H 5.613135 5.929071 4.967738 6.300866 4.013620 16 17 18 19 16 H 0.000000 17 H 1.799839 0.000000 18 H 2.090120 3.728852 0.000000 19 H 3.729708 5.106429 1.801569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368557 0.8514698 0.8127979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6405943304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760511580842E-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=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.29D-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 0.000719848 -0.000175408 0.000722835 2 6 0.001686610 -0.000359158 0.001893794 3 6 0.000977907 -0.000210623 0.001014484 4 6 0.000753772 -0.000193734 0.000906399 5 6 0.001062695 -0.000223601 0.001316870 6 6 0.000353665 -0.000155281 0.000427981 7 1 0.000050855 -0.000011435 0.000048606 8 1 0.000221845 -0.000012343 0.000281310 9 6 0.000014511 0.000120314 -0.000180173 10 6 -0.000087830 -0.000158719 -0.000114723 11 1 0.000122454 -0.000024512 0.000143626 12 1 0.000000160 -0.000013041 -0.000008705 13 16 -0.002941589 -0.000079419 -0.002937621 14 8 -0.000545615 0.000865212 0.000063314 15 8 -0.002228128 0.000628545 -0.003366478 16 1 -0.000054139 -0.000009558 -0.000054567 17 1 -0.000027844 -0.000012718 -0.000038497 18 1 -0.000086173 0.000007535 -0.000091703 19 1 0.000006994 0.000017946 -0.000026752 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366478 RMS 0.000933350 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 = 0.005962465 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 4.85068 # 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 -0.020526 -1.623489 1.243924 2 6 0 0.989488 -1.634566 0.350437 3 6 0 1.699058 -0.404503 -0.051177 4 6 0 1.172874 0.885593 0.471569 5 6 0 0.018529 0.812632 1.386038 6 6 0 -0.510961 -0.363818 1.784864 7 1 0 -0.519727 -2.536784 1.562413 8 1 0 1.328852 -2.561985 -0.113613 9 6 0 2.783103 -0.481185 -0.840474 10 6 0 1.713337 2.075211 0.158969 11 1 0 -0.357522 1.762157 1.770511 12 1 0 -1.334600 -0.410518 2.498986 13 16 0 -1.467545 0.360335 -0.897652 14 8 0 -2.754837 0.561597 -0.347905 15 8 0 -0.799248 -0.757797 -1.449939 16 1 0 2.564932 2.192035 -0.495184 17 1 0 1.346420 3.015177 0.542650 18 1 0 3.356363 0.377110 -1.158959 19 1 0 3.169431 -1.413432 -1.226895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348543 0.000000 3 C 2.473900 1.475750 0.000000 4 C 2.883788 2.529725 1.488113 0.000000 5 C 2.440575 2.829136 2.524121 1.474480 0.000000 6 C 1.455992 2.433871 2.873480 2.474080 1.350354 7 H 1.088459 2.135559 3.474666 3.970832 3.396971 8 H 2.131784 1.091154 2.189904 3.500366 3.918411 9 C 3.675583 2.442461 1.343139 2.486439 3.778120 10 C 4.226558 3.784582 2.488644 1.343506 2.443804 11 H 3.442885 3.920302 3.498926 2.190372 1.091252 12 H 2.184781 3.393514 3.963137 3.475306 2.136752 13 S 3.258184 3.402112 3.365839 3.020343 2.761925 14 O 3.845124 4.396678 4.567119 4.025348 3.280417 15 O 2.934745 2.685080 2.884941 3.206586 3.343318 16 H 4.926186 4.223739 2.772884 2.139912 3.453392 17 H 4.886466 4.667383 3.488725 2.137826 2.706622 18 H 4.602133 3.453580 2.141205 2.772147 4.219933 19 H 4.040408 2.699820 2.135941 3.486622 4.659503 6 7 8 9 10 6 C 0.000000 7 H 2.184340 0.000000 8 H 3.438178 2.495385 0.000000 9 C 4.213909 4.572531 2.640625 0.000000 10 C 3.679659 5.312883 4.661085 2.945921 0.000000 11 H 2.131552 4.307029 5.009190 4.659759 2.642636 12 H 1.091116 2.462152 4.306793 5.302119 4.576511 13 S 2.938595 3.917087 4.120013 4.333525 3.765004 14 O 3.231111 4.271416 5.146666 5.656748 4.744736 15 O 3.271434 3.509585 3.093489 3.644338 4.114317 16 H 4.603489 6.009205 4.926885 2.704243 1.080175 17 H 4.050995 5.945308 5.615668 4.025127 1.079526 18 H 4.916428 5.560640 3.720461 1.080153 2.705553 19 H 4.870078 4.759416 2.438504 1.080580 4.026345 11 12 13 14 15 11 H 0.000000 12 H 2.491159 0.000000 13 S 3.211907 3.485547 0.000000 14 O 3.417038 3.326691 1.414160 0.000000 15 O 4.112978 4.000152 1.414872 2.603768 0.000000 16 H 3.722755 5.562795 4.447243 5.565964 4.575016 17 H 2.445633 4.769749 4.128081 4.861425 4.775944 18 H 4.928803 6.000505 4.831009 6.167545 4.317614 19 H 5.613217 5.930794 4.975560 6.306370 4.028650 16 17 18 19 16 H 0.000000 17 H 1.799843 0.000000 18 H 2.088280 3.727566 0.000000 19 H 3.728298 5.105609 1.801554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4295009 0.8452432 0.8090919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1713047033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.811081603200E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.02D-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 0.000733215 -0.000168942 0.000729137 2 6 0.001519289 -0.000309918 0.001688952 3 6 0.000886394 -0.000185057 0.000905460 4 6 0.000676829 -0.000170718 0.000799495 5 6 0.000920101 -0.000203493 0.001121608 6 6 0.000378631 -0.000156820 0.000427741 7 1 0.000057322 -0.000012381 0.000055363 8 1 0.000195356 -0.000007841 0.000248060 9 6 0.000044256 0.000084445 -0.000110738 10 6 -0.000044962 -0.000144298 -0.000046937 11 1 0.000101226 -0.000021426 0.000118871 12 1 0.000007121 -0.000013143 -0.000001972 13 16 -0.002725912 -0.000034096 -0.002726762 14 8 -0.000497786 0.000775318 0.000062864 15 8 -0.002122211 0.000573073 -0.003108785 16 1 -0.000041875 -0.000008416 -0.000040100 17 1 -0.000022817 -0.000012438 -0.000029084 18 1 -0.000073432 0.000002816 -0.000075501 19 1 0.000009254 0.000013335 -0.000017671 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108785 RMS 0.000858689 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 = 0.005849726 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 5.15386 # 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 -0.014153 -1.625005 1.250358 2 6 0 1.002175 -1.636992 0.364462 3 6 0 1.706034 -0.405959 -0.043413 4 6 0 1.178316 0.883905 0.478205 5 6 0 0.026079 0.810894 1.395150 6 6 0 -0.507602 -0.365029 1.788647 7 1 0 -0.513594 -2.538311 1.568599 8 1 0 1.349199 -2.565819 -0.091026 9 6 0 2.783905 -0.480687 -0.841383 10 6 0 1.713223 2.074246 0.158778 11 1 0 -0.348186 1.760277 1.781600 12 1 0 -1.333970 -0.411980 2.499515 13 16 0 -1.476133 0.360311 -0.906322 14 8 0 -2.758153 0.566469 -0.347406 15 8 0 -0.812794 -0.754293 -1.469635 16 1 0 2.561848 2.191586 -0.499137 17 1 0 1.344289 3.014386 0.540093 18 1 0 3.351065 0.378957 -1.167084 19 1 0 3.170655 -1.412476 -1.228459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348288 0.000000 3 C 2.473654 1.475541 0.000000 4 C 2.883199 2.529602 1.488059 0.000000 5 C 2.440530 2.829704 2.524369 1.474371 0.000000 6 C 1.456292 2.434260 2.873726 2.473745 1.349982 7 H 1.088507 2.135387 3.474516 3.970275 3.396838 8 H 2.131472 1.091153 2.189656 3.500546 3.919382 9 C 3.676135 2.442470 1.343185 2.486230 3.778341 10 C 4.226090 3.784334 2.488443 1.343530 2.443589 11 H 3.442954 3.920866 3.499010 2.190223 1.091213 12 H 2.184889 3.393624 3.963350 3.475140 2.136534 13 S 3.275689 3.427262 3.384963 3.039271 2.785038 14 O 3.858102 4.416115 4.578973 4.034624 3.293660 15 O 2.965523 2.727119 2.915466 3.231453 3.370535 16 H 4.925736 4.223315 2.772605 2.139950 3.453223 17 H 4.886081 4.667248 3.488566 2.137832 2.706322 18 H 4.602671 3.453544 2.141227 2.771783 4.219850 19 H 4.041375 2.700020 2.136007 3.486471 4.659942 6 7 8 9 10 6 C 0.000000 7 H 2.184402 0.000000 8 H 3.438656 2.495017 0.000000 9 C 4.214789 4.573328 2.639922 0.000000 10 C 3.679484 5.312438 4.661022 2.945228 0.000000 11 H 2.131288 4.307039 5.010284 4.659608 2.642259 12 H 1.091065 2.461890 4.306892 5.303132 4.576654 13 S 2.954154 3.931122 4.148427 4.342743 3.774124 14 O 3.239659 4.283548 5.171779 5.661709 4.745821 15 O 3.295613 3.535973 3.139490 3.661393 4.127121 16 H 4.603450 6.008810 4.926456 2.703236 1.080178 17 H 4.050782 5.944914 5.615783 4.024488 1.079526 18 H 4.917232 5.561475 3.719822 1.080157 2.704522 19 H 4.871309 4.760749 2.437551 1.080571 4.025639 11 12 13 14 15 11 H 0.000000 12 H 2.491159 0.000000 13 S 3.233743 3.495192 0.000000 14 O 3.430129 3.330258 1.413670 0.000000 15 O 4.136357 4.017829 1.414101 2.605424 0.000000 16 H 3.722376 5.563081 4.452489 5.564749 4.583478 17 H 2.445118 4.769947 4.134128 4.859010 4.784867 18 H 4.928208 6.001590 4.834272 6.166812 4.325911 19 H 5.613293 5.932153 4.983893 6.312151 4.044655 16 17 18 19 16 H 0.000000 17 H 1.799847 0.000000 18 H 2.086777 3.726538 0.000000 19 H 3.727173 5.104948 1.801540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222552 0.8389863 0.8052426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7007065144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857299370529E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=5.74D-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 0.000736746 -0.000162445 0.000729973 2 6 0.001366039 -0.000266803 0.001500266 3 6 0.000799181 -0.000162289 0.000804685 4 6 0.000604552 -0.000151117 0.000701727 5 6 0.000793531 -0.000183719 0.000949945 6 6 0.000396586 -0.000157156 0.000427453 7 1 0.000062132 -0.000012920 0.000060705 8 1 0.000171741 -0.000004675 0.000217322 9 6 0.000073480 0.000056368 -0.000050492 10 6 -0.000003364 -0.000130475 0.000011304 11 1 0.000082487 -0.000018392 0.000096978 12 1 0.000012917 -0.000013255 0.000004197 13 16 -0.002528174 0.000003493 -0.002535227 14 8 -0.000453050 0.000692319 0.000062508 15 8 -0.002016964 0.000521276 -0.002862286 16 1 -0.000030574 -0.000007388 -0.000027622 17 1 -0.000017613 -0.000011914 -0.000020648 18 1 -0.000061466 -0.000000591 -0.000061109 19 1 0.000011811 0.000009681 -0.000009679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862286 RMS 0.000790227 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 = 0.005668840 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 5.45703 # 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 -0.007165 -1.626589 1.257347 2 6 0 1.014612 -1.639285 0.378082 3 6 0 1.712916 -0.407346 -0.035883 4 6 0 1.183630 0.882288 0.484565 5 6 0 0.033178 0.809159 1.403582 6 6 0 -0.503771 -0.366341 1.792763 7 1 0 -0.506364 -2.539989 1.575842 8 1 0 1.368741 -2.569316 -0.069394 9 6 0 2.785010 -0.480364 -0.841816 10 6 0 1.713469 2.073275 0.159087 11 1 0 -0.339897 1.758411 1.791396 12 1 0 -1.332588 -0.413544 2.500681 13 16 0 -1.484848 0.360416 -0.915144 14 8 0 -2.761478 0.571231 -0.346856 15 8 0 -0.826832 -0.750848 -1.489451 16 1 0 2.559526 2.191125 -0.502038 17 1 0 1.342551 3.013526 0.538198 18 1 0 3.346376 0.380479 -1.174332 19 1 0 3.172256 -1.411770 -1.229298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348072 0.000000 3 C 2.473394 1.475354 0.000000 4 C 2.882645 2.529473 1.488007 0.000000 5 C 2.440467 2.830148 2.524572 1.474272 0.000000 6 C 1.456541 2.434584 2.873905 2.473414 1.349658 7 H 1.088549 2.135244 3.474339 3.969753 3.396700 8 H 2.131219 1.091146 2.189451 3.500672 3.920138 9 C 3.676487 2.442449 1.343222 2.486066 3.778526 10 C 4.225607 3.784107 2.488272 1.343547 2.443386 11 H 3.442985 3.921287 3.499071 2.190100 1.091176 12 H 2.184972 3.393702 3.963495 3.474947 2.136340 13 S 3.294154 3.452323 3.404152 3.058154 2.807536 14 O 3.871708 4.435175 4.590700 4.043748 3.306168 15 O 2.997278 2.769100 2.946383 3.256658 3.397481 16 H 4.925269 4.222962 2.772381 2.139983 3.453063 17 H 4.885650 4.667101 3.488424 2.137828 2.706026 18 H 4.603001 3.453484 2.141243 2.771501 4.219796 19 H 4.042062 2.700159 2.136066 3.486353 4.660299 6 7 8 9 10 6 C 0.000000 7 H 2.184447 0.000000 8 H 3.439045 2.494731 0.000000 9 C 4.215459 4.573868 2.639351 0.000000 10 C 3.679236 5.311974 4.660976 2.944670 0.000000 11 H 2.131063 4.307020 5.011109 4.659503 2.641948 12 H 1.091015 2.461654 4.306950 5.303901 4.576658 13 S 2.970429 3.946491 4.176313 4.352468 3.783793 14 O 3.248731 4.296743 5.196031 5.666954 4.747344 15 O 3.320413 3.563671 3.184954 3.679401 4.140831 16 H 4.603317 6.008386 4.926149 2.702433 1.080178 17 H 4.050474 5.944469 5.615869 4.023978 1.079526 18 H 4.917827 5.562031 3.719303 1.080161 2.703691 19 H 4.872263 4.761715 2.436792 1.080564 4.025073 11 12 13 14 15 11 H 0.000000 12 H 2.491167 0.000000 13 S 3.254330 3.505717 0.000000 14 O 3.441740 3.334662 1.413216 0.000000 15 O 4.159020 4.036176 1.413408 2.606966 0.000000 16 H 3.722060 5.563198 4.458599 5.564281 4.593213 17 H 2.444678 4.769960 4.140697 4.857075 4.794589 18 H 4.927763 6.002407 4.838212 6.166602 4.335304 19 H 5.613365 5.933196 4.992790 6.318244 4.061675 16 17 18 19 16 H 0.000000 17 H 1.799850 0.000000 18 H 2.085558 3.725722 0.000000 19 H 3.726285 5.104420 1.801526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4151325 0.8327078 0.8012458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2293444276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000306 -0.000097 0.000292 Rot= 1.000000 0.000068 -0.000038 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899558911237E-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=5.78D-08 Max=5.43D-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 0.000730725 -0.000155519 0.000724108 2 6 0.001225869 -0.000229206 0.001327724 3 6 0.000717457 -0.000142090 0.000712756 4 6 0.000538128 -0.000134362 0.000613993 5 6 0.000682780 -0.000165034 0.000801484 6 6 0.000407785 -0.000155917 0.000425862 7 1 0.000065344 -0.000013025 0.000064482 8 1 0.000150764 -0.000002565 0.000189210 9 6 0.000100537 0.000035104 0.000000123 10 6 0.000035117 -0.000117321 0.000059862 11 1 0.000066340 -0.000015643 0.000078021 12 1 0.000017592 -0.000013307 0.000009651 13 16 -0.002347577 0.000033869 -0.002361763 14 8 -0.000411024 0.000616379 0.000061941 15 8 -0.001910708 0.000472317 -0.002625614 16 1 -0.000020501 -0.000006472 -0.000017093 17 1 -0.000012524 -0.000011197 -0.000013286 18 1 -0.000050439 -0.000002890 -0.000048542 19 1 0.000014334 0.000006878 -0.000002918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625614 RMS 0.000727424 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 = 0.005444034 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 5.76019 # 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 0.000396 -1.628235 1.264860 2 6 0 1.026772 -1.641449 0.391258 3 6 0 1.719682 -0.408665 -0.028611 4 6 0 1.188805 0.880739 0.490642 5 6 0 0.039840 0.807436 1.411361 6 6 0 -0.499483 -0.367747 1.797224 7 1 0 -0.498107 -2.541802 1.584096 8 1 0 1.387451 -2.572494 -0.048792 9 6 0 2.786440 -0.480187 -0.841778 10 6 0 1.714102 2.072301 0.159891 11 1 0 -0.332628 1.756578 1.799930 12 1 0 -1.330465 -0.415212 2.502507 13 16 0 -1.493695 0.360647 -0.924136 14 8 0 -2.764806 0.575870 -0.346252 15 8 0 -0.841321 -0.747478 -1.509302 16 1 0 2.557993 2.190648 -0.503905 17 1 0 1.341267 3.012609 0.536975 18 1 0 3.342332 0.381719 -1.180682 19 1 0 3.174274 -1.411273 -1.229421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347889 0.000000 3 C 2.473129 1.475185 0.000000 4 C 2.882131 2.529341 1.487957 0.000000 5 C 2.440391 2.830491 2.524736 1.474184 0.000000 6 C 1.456750 2.434854 2.874029 2.473094 1.349376 7 H 1.088587 2.135124 3.474145 3.969270 3.396560 8 H 2.131016 1.091136 2.189279 3.500752 3.920718 9 C 3.676680 2.442404 1.343252 2.485940 3.778679 10 C 4.225128 3.783899 2.488123 1.343559 2.443197 11 H 3.442987 3.921596 3.499117 2.189998 1.091141 12 H 2.185036 3.393758 3.963584 3.474739 2.136165 13 S 3.313557 3.477269 3.423390 3.076996 2.829470 14 O 3.885885 4.453817 4.602264 4.052700 3.317961 15 O 3.029884 2.810887 2.977579 3.282115 3.424102 16 H 4.924804 4.222667 2.772200 2.140014 3.452914 17 H 4.885201 4.666947 3.488295 2.137817 2.705744 18 H 4.603165 3.453408 2.141254 2.771285 4.219760 19 H 4.042526 2.700249 2.136119 3.486262 4.660588 6 7 8 9 10 6 C 0.000000 7 H 2.184478 0.000000 8 H 3.439361 2.494512 0.000000 9 C 4.215954 4.574207 2.638891 0.000000 10 C 3.678947 5.311513 4.660940 2.944222 0.000000 11 H 2.130869 4.306976 5.011717 4.659434 2.641688 12 H 1.090966 2.461439 4.306977 5.304466 4.576566 13 S 2.987443 3.963159 4.203635 4.362722 3.794053 14 O 3.258311 4.310922 5.219379 5.672489 4.749327 15 O 3.345768 3.592562 3.229737 3.698335 4.155424 16 H 4.603123 6.007959 4.925933 2.701796 1.080177 17 H 4.050111 5.944009 5.615927 4.023569 1.079527 18 H 4.918249 5.562369 3.718886 1.080164 2.703023 19 H 4.872989 4.762389 2.436197 1.080557 4.024621 11 12 13 14 15 11 H 0.000000 12 H 2.491177 0.000000 13 S 3.273719 3.517169 0.000000 14 O 3.451906 3.339911 1.412796 0.000000 15 O 4.180919 4.055153 1.412781 2.608396 0.000000 16 H 3.721796 5.563193 4.465610 5.564580 4.604209 17 H 2.444299 4.769845 4.147863 4.855679 4.805122 18 H 4.927435 6.003000 4.842873 6.166936 4.345807 19 H 5.613432 5.933978 5.002284 6.324666 4.079702 16 17 18 19 16 H 0.000000 17 H 1.799854 0.000000 18 H 2.084571 3.725076 0.000000 19 H 3.725589 5.103999 1.801511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081461 0.8264184 0.7970994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7578867774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938217467211E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=5.58D-08 Max=5.12D-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 0.000715845 -0.000147893 0.000710852 2 6 0.001097996 -0.000196572 0.001171225 3 6 0.000642104 -0.000124220 0.000629908 4 6 0.000478282 -0.000119872 0.000536629 5 6 0.000587370 -0.000147916 0.000675362 6 6 0.000412730 -0.000152850 0.000422059 7 1 0.000067055 -0.000012709 0.000066625 8 1 0.000132202 -0.000001262 0.000163804 9 6 0.000124117 0.000019564 0.000041146 10 6 0.000069070 -0.000104946 0.000099035 11 1 0.000052809 -0.000013341 0.000062001 12 1 0.000021224 -0.000013240 0.000014293 13 16 -0.002183098 0.000057982 -0.002204767 14 8 -0.000371384 0.000547349 0.000060856 15 8 -0.001802765 0.000425409 -0.002398390 16 1 -0.000011861 -0.000005655 -0.000008437 17 1 -0.000007782 -0.000010348 -0.000007014 18 1 -0.000040487 -0.000004289 -0.000037754 19 1 0.000016573 0.000004809 0.000002566 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398390 RMS 0.000669757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 68 Maximum DWI gradient std dev = 0.005202273 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 6.06337 # 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 0.008473 -1.629934 1.272852 2 6 0 1.038635 -1.643489 0.403963 3 6 0 1.726320 -0.409917 -0.021606 4 6 0 1.193844 0.879257 0.496445 5 6 0 0.046098 0.805731 1.418538 6 6 0 -0.494761 -0.369238 1.802031 7 1 0 -0.488919 -2.543731 1.593276 8 1 0 1.405316 -2.575373 -0.029265 9 6 0 2.788201 -0.480128 -0.841285 10 6 0 1.715135 2.071325 0.161175 11 1 0 -0.326310 1.754787 1.807282 12 1 0 -1.327623 -0.416981 2.504998 13 16 0 -1.502686 0.360995 -0.933319 14 8 0 -2.768126 0.580381 -0.345595 15 8 0 -0.856210 -0.744208 -1.529092 16 1 0 2.557246 2.190153 -0.504787 17 1 0 1.340479 3.011648 0.536419 18 1 0 3.338953 0.382722 -1.186139 19 1 0 3.176727 -1.410945 -1.228865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347734 0.000000 3 C 2.472865 1.475033 0.000000 4 C 2.881658 2.529208 1.487910 0.000000 5 C 2.440308 2.830755 2.524868 1.474104 0.000000 6 C 1.456924 2.435080 2.874110 2.472789 1.349129 7 H 1.088621 2.135023 3.473945 3.968826 3.396421 8 H 2.130853 1.091123 2.189133 3.500795 3.921157 9 C 3.676754 2.442342 1.343278 2.485845 3.778805 10 C 4.224670 3.783708 2.487990 1.343568 2.443026 11 H 3.442968 3.921818 3.499151 2.189911 1.091108 12 H 2.185084 3.393796 3.963628 3.474524 2.136008 13 S 3.333855 3.502084 3.442673 3.095818 2.850922 14 O 3.900559 4.472009 4.613643 4.061473 3.329085 15 O 3.063181 2.852340 3.008940 3.307742 3.450362 16 H 4.924359 4.222419 2.772051 2.140042 3.452777 17 H 4.884757 4.666793 3.488176 2.137800 2.705481 18 H 4.603207 3.453320 2.141261 2.771124 4.219736 19 H 4.042818 2.700304 2.136168 3.486194 4.660819 6 7 8 9 10 6 C 0.000000 7 H 2.184498 0.000000 8 H 3.439618 2.494347 0.000000 9 C 4.216309 4.574392 2.638523 0.000000 10 C 3.678641 5.311075 4.660908 2.943860 0.000000 11 H 2.130701 4.306913 5.012157 4.659391 2.641469 12 H 1.090917 2.461246 4.306983 5.304866 4.576412 13 S 3.005212 3.981060 4.230372 4.373519 3.804933 14 O 3.268374 4.325977 5.241801 5.678306 4.751775 15 O 3.371592 3.622481 3.273706 3.718137 4.170857 16 H 4.602895 6.007550 4.925780 2.701290 1.080175 17 H 4.049725 5.943558 5.615960 4.023241 1.079528 18 H 4.918533 5.562542 3.718553 1.080167 2.702484 19 H 4.873531 4.762840 2.435740 1.080551 4.024260 11 12 13 14 15 11 H 0.000000 12 H 2.491186 0.000000 13 S 3.292022 3.529577 0.000000 14 O 3.460719 3.345991 1.412406 0.000000 15 O 4.202042 4.074701 1.412215 2.609718 0.000000 16 H 3.721573 5.563107 4.473534 5.565636 4.616422 17 H 2.443968 4.769651 4.155680 4.854858 4.816454 18 H 4.927198 6.003411 4.848283 6.167820 4.357404 19 H 5.613494 5.934548 5.012387 6.331416 4.098689 16 17 18 19 16 H 0.000000 17 H 1.799858 0.000000 18 H 2.083774 3.724561 0.000000 19 H 3.725044 5.103662 1.801495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013066 0.8201301 0.7928035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2870399250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973595752470E-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=4.82D-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 0.000693170 -0.000139464 0.000690139 2 6 0.000981753 -0.000168366 0.001030497 3 6 0.000573623 -0.000108441 0.000556053 4 6 0.000425381 -0.000107157 0.000469539 5 6 0.000506611 -0.000132604 0.000570341 6 6 0.000412071 -0.000147876 0.000415486 7 1 0.000067392 -0.000012019 0.000067174 8 1 0.000115825 -0.000000532 0.000141118 9 6 0.000143345 0.000008707 0.000073056 10 6 0.000097546 -0.000093433 0.000129423 11 1 0.000041805 -0.000011543 0.000048823 12 1 0.000023904 -0.000013020 0.000018062 13 16 -0.002033478 0.000076854 -0.002062516 14 8 -0.000333922 0.000484875 0.000059018 15 8 -0.001693374 0.000380030 -0.002181029 16 1 -0.000004736 -0.000004929 -0.000001511 17 1 -0.000003560 -0.000009426 -0.000001812 18 1 -0.000031711 -0.000004996 -0.000028668 19 1 0.000018355 0.000003341 0.000006805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181029 RMS 0.000616756 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 = 0.004970120 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 6.36654 # 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 0.016998 -1.631673 1.281259 2 6 0 1.050188 -1.645411 0.416181 3 6 0 1.732824 -0.411102 -0.014868 4 6 0 1.198757 0.877839 0.501996 5 6 0 0.052002 0.804048 1.425184 6 6 0 -0.489632 -0.370805 1.807177 7 1 0 -0.478920 -2.545751 1.603266 8 1 0 1.422342 -2.577977 -0.010832 9 6 0 2.790290 -0.480158 -0.840367 10 6 0 1.716566 2.070354 0.162916 11 1 0 -0.320837 1.753041 1.813576 12 1 0 -1.324102 -0.418842 2.508141 13 16 0 -1.511829 0.361454 -0.942718 14 8 0 -2.771432 0.584756 -0.344885 15 8 0 -0.871437 -0.741064 -1.548728 16 1 0 2.557253 2.189644 -0.504756 17 1 0 1.340204 3.010655 0.536509 18 1 0 3.336234 0.383529 -1.190730 19 1 0 3.179607 -1.410745 -1.227688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.472609 1.474895 0.000000 4 C 2.881225 2.529077 1.487866 0.000000 5 C 2.440220 2.830956 2.524975 1.474031 0.000000 6 C 1.457070 2.435270 2.874158 2.472502 1.348912 7 H 1.088652 2.134937 3.473744 3.968421 3.396283 8 H 2.130723 1.091108 2.189009 3.500807 3.921487 9 C 3.676742 2.442270 1.343299 2.485774 3.778906 10 C 4.224242 3.783532 2.487870 1.343575 2.442872 11 H 3.442932 3.921977 3.499178 2.189837 1.091076 12 H 2.185119 3.393821 3.963638 3.474308 2.135864 13 S 3.354987 3.526761 3.462011 3.114663 2.872006 14 O 3.915641 4.489727 4.624821 4.070074 3.339612 15 O 3.096987 2.893329 3.040358 3.333470 3.476242 16 H 4.923942 4.222205 2.771922 2.140068 3.452655 17 H 4.884335 4.666641 3.488063 2.137779 2.705240 18 H 4.603161 3.453226 2.141265 2.771005 4.219718 19 H 4.042984 2.700334 2.136212 3.486143 4.661003 6 7 8 9 10 6 C 0.000000 7 H 2.184510 0.000000 8 H 3.439827 2.494223 0.000000 9 C 4.216556 4.574468 2.638230 0.000000 10 C 3.678337 5.310668 4.660873 2.943565 0.000000 11 H 2.130553 4.306836 5.012470 4.659368 2.641283 12 H 1.090870 2.461071 4.306976 5.305138 4.576225 13 S 3.023742 4.000097 4.256528 4.384863 3.816451 14 O 3.278884 4.341771 5.263289 5.684391 4.754680 15 O 3.397789 3.653223 3.316745 3.738729 4.187070 16 H 4.602656 6.007168 4.925666 2.700885 1.080172 17 H 4.049341 5.943133 5.615971 4.022973 1.079530 18 H 4.918711 5.562598 3.718288 1.080169 2.702048 19 H 4.873931 4.763126 2.435396 1.080545 4.023969 11 12 13 14 15 11 H 0.000000 12 H 2.491192 0.000000 13 S 3.309401 3.542955 0.000000 14 O 3.468322 3.352868 1.412044 0.000000 15 O 4.222417 4.094743 1.411700 2.610942 0.000000 16 H 3.721382 5.562972 4.482356 5.567414 4.629777 17 H 2.443675 4.769413 4.164189 4.854626 4.828557 18 H 4.927026 6.003680 4.854453 6.169241 4.370054 19 H 5.613550 5.934955 5.023094 6.338473 4.118556 16 17 18 19 16 H 0.000000 17 H 1.799861 0.000000 18 H 2.083128 3.724148 0.000000 19 H 3.724615 5.103389 1.801477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3946215 0.8138545 0.7883601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8174720543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100598099649E-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 0.000664014 -0.000130261 0.000662515 2 6 0.000876478 -0.000144067 0.000904969 3 6 0.000512243 -0.000094516 0.000490907 4 6 0.000379443 -0.000095815 0.000412316 5 6 0.000439538 -0.000119101 0.000484743 6 6 0.000406575 -0.000141120 0.000406024 7 1 0.000066502 -0.000011039 0.000066255 8 1 0.000101416 -0.000000186 0.000121103 9 6 0.000157737 0.000001571 0.000096616 10 6 0.000120100 -0.000082831 0.000151816 11 1 0.000033154 -0.000010226 0.000038327 12 1 0.000025741 -0.000012635 0.000020957 13 16 -0.001897403 0.000091454 -0.001933278 14 8 -0.000298493 0.000428502 0.000056269 15 8 -0.001583413 0.000335887 -0.001974507 16 1 0.000000873 -0.000004287 0.000003824 17 1 0.000000054 -0.000008483 0.000002406 18 1 -0.000024148 -0.000005199 -0.000021149 19 1 0.000019590 0.000002351 0.000009890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974507 RMS 0.000568027 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 = 0.004772245 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 6.66972 # 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 0.025897 -1.633436 1.290008 2 6 0 1.061426 -1.647219 0.427908 3 6 0 1.739199 -0.412223 -0.008384 4 6 0 1.203567 0.876482 0.507330 5 6 0 0.057617 0.802388 1.431387 6 6 0 -0.484129 -0.372431 1.812648 7 1 0 -0.468246 -2.547832 1.613928 8 1 0 1.438546 -2.580327 0.006513 9 6 0 2.792693 -0.480252 -0.839062 10 6 0 1.718380 2.069394 0.165082 11 1 0 -0.316071 1.751340 1.818979 12 1 0 -1.319945 -0.420783 2.511909 13 16 0 -1.521138 0.362018 -0.952358 14 8 0 -2.774713 0.588994 -0.344127 15 8 0 -0.886944 -0.738075 -1.568119 16 1 0 2.557954 2.189127 -0.503904 17 1 0 1.340442 3.009642 0.537217 18 1 0 3.334157 0.384183 -1.194500 19 1 0 3.182889 -1.410637 -1.225966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347489 0.000000 3 C 2.472365 1.474769 0.000000 4 C 2.880829 2.528948 1.487825 0.000000 5 C 2.440129 2.831109 2.525062 1.473965 0.000000 6 C 1.457193 2.435431 2.874183 2.472236 1.348721 7 H 1.088679 2.134864 3.473549 3.968053 3.396149 8 H 2.130619 1.091093 2.188902 3.500794 3.921733 9 C 3.676674 2.442194 1.343318 2.485723 3.778987 10 C 4.223849 3.783368 2.487759 1.343579 2.442738 11 H 3.442885 3.922089 3.499199 2.189771 1.091045 12 H 2.185145 3.393838 3.963624 3.474097 2.135733 13 S 3.376885 3.551309 3.481427 3.133589 2.892859 14 O 3.931031 4.506955 4.635791 4.078521 3.349639 15 O 3.131109 2.933737 3.071739 3.359244 3.501751 16 H 4.923557 4.222016 2.771808 2.140092 3.452547 17 H 4.883942 4.666492 3.487957 2.137756 2.705023 18 H 4.603059 3.453130 2.141267 2.770920 4.219703 19 H 4.043064 2.700348 2.136253 3.486108 4.661151 6 7 8 9 10 6 C 0.000000 7 H 2.184516 0.000000 8 H 3.440000 2.494131 0.000000 9 C 4.216722 4.574469 2.637997 0.000000 10 C 3.678047 5.310298 4.660832 2.943322 0.000000 11 H 2.130420 4.306749 5.012689 4.659356 2.641122 12 H 1.090823 2.460914 4.306960 5.305312 4.576025 13 S 3.043035 4.020153 4.282120 4.396748 3.828613 14 O 3.289801 4.358147 5.283851 5.690716 4.758020 15 O 3.424258 3.684556 3.358759 3.760017 4.203996 16 H 4.602419 6.006819 4.925575 2.700558 1.080168 17 H 4.048975 5.942742 5.615961 4.022752 1.079531 18 H 4.918812 5.562576 3.718077 1.080170 2.701690 19 H 4.874225 4.763297 2.435142 1.080539 4.023732 11 12 13 14 15 11 H 0.000000 12 H 2.491192 0.000000 13 S 3.326065 3.557303 0.000000 14 O 3.474909 3.360497 1.411706 0.000000 15 O 4.242112 4.115191 1.411229 2.612076 0.000000 16 H 3.721218 5.562811 4.492040 5.569855 4.644178 17 H 2.443414 4.769160 4.173414 4.854977 4.841391 18 H 4.926899 6.003841 4.861380 6.171173 4.383692 19 H 5.613601 5.935237 5.034385 6.345800 4.139197 16 17 18 19 16 H 0.000000 17 H 1.799865 0.000000 18 H 2.082603 3.723812 0.000000 19 H 3.724274 5.103165 1.801458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880945 0.8076024 0.7837727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3497551136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103563167238E-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=5.85D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000629779 -0.000120439 0.000628969 2 6 0.000781510 -0.000123163 0.000793823 3 6 0.000457825 -0.000082212 0.000433959 4 6 0.000340196 -0.000085540 0.000364271 5 6 0.000384947 -0.000107243 0.000416580 6 6 0.000397117 -0.000132856 0.000393945 7 1 0.000064558 -0.000009876 0.000064068 8 1 0.000088758 -0.000000072 0.000103615 9 6 0.000167247 -0.000002693 0.000112849 10 6 0.000136763 -0.000073145 0.000167181 11 1 0.000026615 -0.000009295 0.000030284 12 1 0.000026855 -0.000012096 0.000023034 13 16 -0.001773567 0.000102550 -0.001815429 14 8 -0.000264973 0.000377758 0.000052541 15 8 -0.001474176 0.000292928 -0.001780062 16 1 0.000005056 -0.000003714 0.000007747 17 1 0.000003022 -0.000007560 0.000005720 18 1 -0.000017779 -0.000005050 -0.000015037 19 1 0.000020247 0.000001720 0.000011940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815429 RMS 0.000523254 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 = 0.004629363 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.97291 # 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 0.035090 -1.635205 1.299018 2 6 0 1.072346 -1.648917 0.439148 3 6 0 1.745455 -0.413279 -0.002135 4 6 0 1.208303 0.875183 0.512494 5 6 0 0.063020 0.800754 1.437252 6 6 0 -0.478282 -0.374103 1.818425 7 1 0 -0.457042 -2.549945 1.625104 8 1 0 1.453953 -2.582445 0.022796 9 6 0 2.795386 -0.480385 -0.837412 10 6 0 1.720555 2.068450 0.167638 11 1 0 -0.311852 1.749678 1.823685 12 1 0 -1.315203 -0.422790 2.516268 13 16 0 -1.530624 0.362677 -0.962265 14 8 0 -2.777959 0.593090 -0.343327 15 8 0 -0.902672 -0.735274 -1.587188 16 1 0 2.559271 2.188611 -0.502339 17 1 0 1.341175 3.008621 0.538502 18 1 0 3.332689 0.384720 -1.197506 19 1 0 3.186528 -1.410587 -1.223785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347392 0.000000 3 C 2.472135 1.474655 0.000000 4 C 2.880468 2.528823 1.487787 0.000000 5 C 2.440039 2.831226 2.525134 1.473903 0.000000 6 C 1.457297 2.435571 2.874192 2.471991 1.348551 7 H 1.088704 2.134800 3.473362 3.967717 3.396018 8 H 2.130535 1.091076 2.188807 3.500763 3.921916 9 C 3.676571 2.442117 1.343334 2.485688 3.779052 10 C 4.223491 3.783214 2.487654 1.343583 2.442621 11 H 3.442830 3.922167 3.499216 2.189711 1.091016 12 H 2.185164 3.393849 3.963593 3.473892 2.135611 13 S 3.399470 3.575741 3.500950 3.152665 2.913640 14 O 3.946624 4.523683 4.646554 4.086843 3.359278 15 O 3.165353 2.973462 3.103006 3.385033 3.526923 16 H 4.923205 4.221844 2.771702 2.140116 3.452453 17 H 4.883582 4.666348 3.487855 2.137730 2.704831 18 H 4.602922 3.453037 2.141267 2.770861 4.219688 19 H 4.043086 2.700353 2.136291 3.486084 4.661271 6 7 8 9 10 6 C 0.000000 7 H 2.184517 0.000000 8 H 3.440144 2.494063 0.000000 9 C 4.216831 4.574424 2.637813 0.000000 10 C 3.677777 5.309964 4.660782 2.943119 0.000000 11 H 2.130298 4.306655 5.012840 4.659350 2.640982 12 H 1.090776 2.460773 4.306941 5.305415 4.575825 13 S 3.063088 4.041092 4.307179 4.409161 3.841420 14 O 3.301083 4.374934 5.303504 5.697248 4.761764 15 O 3.450906 3.716239 3.399673 3.781899 4.221564 16 H 4.602192 6.006503 4.925492 2.700290 1.080163 17 H 4.048635 5.942386 5.615932 4.022566 1.079533 18 H 4.918857 5.562504 3.717910 1.080171 2.701396 19 H 4.874440 4.763392 2.434960 1.080532 4.023534 11 12 13 14 15 11 H 0.000000 12 H 2.491185 0.000000 13 S 3.342259 3.572612 0.000000 14 O 3.480707 3.368820 1.411389 0.000000 15 O 4.261233 4.135962 1.410797 2.613129 0.000000 16 H 3.721074 5.562639 4.502533 5.572880 4.659512 17 H 2.443180 4.768909 4.183367 4.855892 4.854911 18 H 4.926802 6.003923 4.869049 6.173577 4.398241 19 H 5.613644 5.935429 5.046224 6.353348 4.160488 16 17 18 19 16 H 0.000000 17 H 1.799868 0.000000 18 H 2.082176 3.723534 0.000000 19 H 3.723998 5.102977 1.801438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3817247 0.8013832 0.7790465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8843343769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000419 -0.000107 0.000411 Rot= 1.000000 0.000054 -0.000017 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106278283241E-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 0.000591890 -0.000110207 0.000590852 2 6 0.000696081 -0.000105164 0.000695943 3 6 0.000409992 -0.000071297 0.000384554 4 6 0.000307115 -0.000076111 0.000324527 5 6 0.000341500 -0.000096756 0.000363690 6 6 0.000384576 -0.000123493 0.000379782 7 1 0.000061747 -0.000008640 0.000060868 8 1 0.000077664 -0.000000098 0.000088464 9 6 0.000172160 -0.000004798 0.000122891 10 6 0.000147945 -0.000064334 0.000176558 11 1 0.000021898 -0.000008626 0.000024418 12 1 0.000027369 -0.000011425 0.000024391 13 16 -0.001660768 0.000110676 -0.001707514 14 8 -0.000233220 0.000332164 0.000047827 15 8 -0.001367105 0.000251314 -0.001598900 16 1 0.000007967 -0.000003200 0.000010437 17 1 0.000005367 -0.000006681 0.000008251 18 1 -0.000012536 -0.000004672 -0.000010155 19 1 0.000020360 0.000001347 0.000013115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707514 RMS 0.000482183 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 = 0.004563267 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 7.27610 # 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 0.044497 -1.636963 1.308205 2 6 0 1.082951 -1.650509 0.449911 3 6 0 1.751603 -0.414272 0.003904 4 6 0 1.212998 0.873941 0.517537 5 6 0 0.068296 0.799149 1.442893 6 6 0 -0.472122 -0.375802 1.824492 7 1 0 -0.445459 -2.552061 1.636629 8 1 0 1.468595 -2.584352 0.038053 9 6 0 2.798338 -0.480537 -0.835464 10 6 0 1.723059 2.067531 0.170545 11 1 0 -0.308003 1.748050 1.827908 12 1 0 -1.309926 -0.424845 2.521178 13 16 0 -1.540298 0.363423 -0.972466 14 8 0 -2.781160 0.597042 -0.342494 15 8 0 -0.918566 -0.732695 -1.605869 16 1 0 2.561112 2.188108 -0.500178 17 1 0 1.342378 3.007604 0.540326 18 1 0 3.331786 0.385172 -1.199814 19 1 0 3.190466 -1.410565 -1.221235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347308 0.000000 3 C 2.471920 1.474551 0.000000 4 C 2.880138 2.528702 1.487752 0.000000 5 C 2.439949 2.831318 2.525193 1.473846 0.000000 6 C 1.457387 2.435693 2.874191 2.471764 1.348398 7 H 1.088725 2.134745 3.473185 3.967410 3.395892 8 H 2.130466 1.091060 2.188723 3.500718 3.922052 9 C 3.676450 2.442043 1.343348 2.485664 3.779106 10 C 4.223164 3.783068 2.487554 1.343585 2.442520 11 H 3.442770 3.922223 3.499229 2.189654 1.090986 12 H 2.185176 3.393856 3.963551 3.473697 2.135498 13 S 3.422657 3.600071 3.520614 3.171968 2.934518 14 O 3.962313 4.539905 4.657111 4.095073 3.368657 15 O 3.199534 3.012421 3.134098 3.410821 3.551815 16 H 4.922882 4.221683 2.771603 2.140137 3.452371 17 H 4.883251 4.666207 3.487757 2.137703 2.704660 18 H 4.602767 3.452948 2.141267 2.770821 4.219673 19 H 4.043074 2.700356 2.136327 3.486068 4.661369 6 7 8 9 10 6 C 0.000000 7 H 2.184515 0.000000 8 H 3.440267 2.494011 0.000000 9 C 4.216900 4.574350 2.637667 0.000000 10 C 3.677531 5.309661 4.660721 2.942946 0.000000 11 H 2.130186 4.306557 5.012942 4.659346 2.640858 12 H 1.090730 2.460646 4.306920 5.305467 4.575632 13 S 3.083899 4.062770 4.331739 4.422081 3.854862 14 O 3.312690 4.391956 5.322264 5.703945 4.765872 15 O 3.477652 3.748028 3.439425 3.804272 4.239705 16 H 4.601981 6.006214 4.925409 2.700066 1.080158 17 H 4.048324 5.942063 5.615886 4.022406 1.079534 18 H 4.918864 5.562403 3.717778 1.080171 2.701151 19 H 4.874601 4.763439 2.434835 1.080525 4.023367 11 12 13 14 15 11 H 0.000000 12 H 2.491173 0.000000 13 S 3.358249 3.588870 0.000000 14 O 3.485967 3.377781 1.411092 0.000000 15 O 4.279919 4.156976 1.410399 2.614110 0.000000 16 H 3.720948 5.562468 4.513767 5.576398 4.675661 17 H 2.442970 4.768668 4.194050 4.857339 4.869072 18 H 4.926723 6.003948 4.877434 6.176406 4.413616 19 H 5.613680 5.935556 5.058562 6.361052 4.182296 16 17 18 19 16 H 0.000000 17 H 1.799871 0.000000 18 H 2.081827 3.723302 0.000000 19 H 3.723769 5.102817 1.801417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755076 0.7952042 0.7741881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4215307514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108765114687E-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 0.000551704 -0.000099825 0.000549671 2 6 0.000619409 -0.000089625 0.000610021 3 6 0.000368153 -0.000061549 0.000341937 4 6 0.000279512 -0.000067390 0.000292075 5 6 0.000307709 -0.000087335 0.000323778 6 6 0.000369858 -0.000113455 0.000364264 7 1 0.000058262 -0.000007429 0.000056933 8 1 0.000067912 -0.000000186 0.000075408 9 6 0.000173012 -0.000005326 0.000127926 10 6 0.000154325 -0.000056311 0.000181024 11 1 0.000018702 -0.000008084 0.000020433 12 1 0.000027415 -0.000010652 0.000025169 13 16 -0.001557857 0.000116178 -0.001608319 14 8 -0.000203159 0.000291285 0.000042229 15 8 -0.001263595 0.000211298 -0.001432016 16 1 0.000009804 -0.000002734 0.000012088 17 1 0.000007141 -0.000005856 0.000010117 18 1 -0.000008296 -0.000004157 -0.000006303 19 1 0.000019989 0.000001151 0.000013566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608319 RMS 0.000444609 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 = 0.004595457 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 7.57929 # 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 0.054037 -1.638691 1.317488 2 6 0 1.093237 -1.651994 0.460207 3 6 0 1.757658 -0.415199 0.009762 4 6 0 1.217690 0.872757 0.522515 5 6 0 0.073533 0.797575 1.448429 6 6 0 -0.465676 -0.377511 1.830833 7 1 0 -0.433646 -2.554150 1.648341 8 1 0 1.482492 -2.586062 0.052319 9 6 0 2.801517 -0.480688 -0.833262 10 6 0 1.725859 2.066644 0.173767 11 1 0 -0.304343 1.746452 1.831874 12 1 0 -1.304157 -0.426927 2.526606 13 16 0 -1.550170 0.364246 -0.982984 14 8 0 -2.784301 0.600849 -0.341639 15 8 0 -0.934579 -0.730372 -1.624111 16 1 0 2.563378 2.187628 -0.497540 17 1 0 1.344018 3.006601 0.542647 18 1 0 3.331403 0.385569 -1.201486 19 1 0 3.194638 -1.410546 -1.218408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347236 0.000000 3 C 2.471721 1.474456 0.000000 4 C 2.879834 2.528585 1.487720 0.000000 5 C 2.439860 2.831390 2.525245 1.473793 0.000000 6 C 1.457464 2.435802 2.874184 2.471556 1.348260 7 H 1.088744 2.134695 3.473020 3.967126 3.395770 8 H 2.130410 1.091043 2.188647 3.500662 3.922154 9 C 3.676321 2.441974 1.343361 2.485650 3.779149 10 C 4.222866 3.782926 2.487459 1.343587 2.442433 11 H 3.442705 3.922261 3.499238 2.189599 1.090957 12 H 2.185184 3.393861 3.963502 3.473510 2.135392 13 S 3.446361 3.624310 3.540452 3.191576 2.955665 14 O 3.977990 4.555608 4.667465 4.103246 3.377907 15 O 3.233482 3.050542 3.164967 3.436610 3.576508 16 H 4.922585 4.221528 2.771507 2.140158 3.452300 17 H 4.882947 4.666069 3.487661 2.137675 2.704509 18 H 4.602606 3.452864 2.141266 2.770796 4.219658 19 H 4.043042 2.700358 2.136359 3.486060 4.661450 6 7 8 9 10 6 C 0.000000 7 H 2.184510 0.000000 8 H 3.440373 2.493971 0.000000 9 C 4.216942 4.574263 2.637552 0.000000 10 C 3.677307 5.309385 4.660649 2.942796 0.000000 11 H 2.130081 4.306457 5.013010 4.659342 2.640750 12 H 1.090684 2.460531 4.306898 5.305484 4.575450 13 S 3.105463 4.085037 4.355824 4.435482 3.868927 14 O 3.324582 4.409038 5.340143 5.710760 4.770298 15 O 3.504428 3.779688 3.477964 3.827035 4.258356 16 H 4.601785 6.005949 4.925321 2.699877 1.080152 17 H 4.048040 5.941768 5.615824 4.022266 1.079535 18 H 4.918847 5.562288 3.717673 1.080171 2.700945 19 H 4.874724 4.763458 2.434755 1.080517 4.023222 11 12 13 14 15 11 H 0.000000 12 H 2.491156 0.000000 13 S 3.374316 3.606065 0.000000 14 O 3.490953 3.387326 1.410811 0.000000 15 O 4.298335 4.178172 1.410029 2.615025 0.000000 16 H 3.720837 5.562301 4.525666 5.580309 4.692504 17 H 2.442780 4.768442 4.205463 4.859282 4.883831 18 H 4.926653 6.003934 4.886506 6.179605 4.429733 19 H 5.613708 5.935638 5.071342 6.368842 4.204482 16 17 18 19 16 H 0.000000 17 H 1.799874 0.000000 18 H 2.081542 3.723105 0.000000 19 H 3.723574 5.102677 1.801394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3694347 0.7890711 0.7692064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9615595123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111043905586E-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=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000510467 -0.000089526 0.000506938 2 6 0.000550598 -0.000076132 0.000534660 3 6 0.000331585 -0.000052779 0.000305265 4 6 0.000256607 -0.000059272 0.000265856 5 6 0.000282075 -0.000078686 0.000294607 6 6 0.000353827 -0.000103149 0.000348203 7 1 0.000054295 -0.000006318 0.000052524 8 1 0.000059327 -0.000000306 0.000064171 9 6 0.000170517 -0.000004748 0.000129124 10 6 0.000156734 -0.000048985 0.000181634 11 1 0.000016723 -0.000007561 0.000018009 12 1 0.000027117 -0.000009814 0.000025512 13 16 -0.001463834 0.000119218 -0.001516841 14 8 -0.000174654 0.000254719 0.000035867 15 8 -0.001164895 0.000173231 -0.001280017 16 1 0.000010772 -0.000002305 0.000012891 17 1 0.000008432 -0.000005091 0.000011443 18 1 -0.000004918 -0.000003563 -0.000003300 19 1 0.000019226 0.000001067 0.000013456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516841 RMS 0.000410355 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 = 0.004745654 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 7.88249 # 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 0.063633 -1.640370 1.326786 2 6 0 1.103199 -1.653373 0.470044 3 6 0 1.763630 -0.416057 0.015464 4 6 0 1.222413 0.871634 0.527483 5 6 0 0.078818 0.796039 1.453978 6 6 0 -0.458965 -0.379211 1.837439 7 1 0 -0.421749 -2.556186 1.660081 8 1 0 1.495657 -2.587589 0.065623 9 6 0 2.804884 -0.480822 -0.830849 10 6 0 1.728920 2.065799 0.177266 11 1 0 -0.300688 1.744882 1.835807 12 1 0 -1.297932 -0.429017 2.532527 13 16 0 -1.560244 0.365131 -0.993840 14 8 0 -2.787368 0.604508 -0.340770 15 8 0 -0.950666 -0.728337 -1.641879 16 1 0 2.565969 2.187186 -0.494545 17 1 0 1.346062 3.005626 0.545426 18 1 0 3.331492 0.385934 -1.202580 19 1 0 3.198974 -1.410510 -1.215393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.471537 1.474369 0.000000 4 C 2.879552 2.528473 1.487692 0.000000 5 C 2.439774 2.831449 2.525290 1.473743 0.000000 6 C 1.457531 2.435901 2.874174 2.471362 1.348135 7 H 1.088761 2.134649 3.472866 3.966862 3.395653 8 H 2.130363 1.091026 2.188578 3.500600 3.922231 9 C 3.676193 2.441911 1.343373 2.485643 3.779186 10 C 4.222590 3.782788 2.487366 1.343588 2.442359 11 H 3.442639 3.922288 3.499244 2.189546 1.090927 12 H 2.185188 3.393864 3.963450 3.473332 2.135292 13 S 3.470492 3.648458 3.560490 3.211565 2.977250 14 O 3.993549 4.570773 4.677611 4.111394 3.387156 15 O 3.267044 3.087762 3.195577 3.462414 3.601096 16 H 4.922308 4.221377 2.771413 2.140177 3.452238 17 H 4.882665 4.665934 3.487568 2.137646 2.704375 18 H 4.602446 3.452787 2.141265 2.770783 4.219641 19 H 4.043003 2.700361 2.136389 3.486056 4.661520 6 7 8 9 10 6 C 0.000000 7 H 2.184504 0.000000 8 H 3.440467 2.493938 0.000000 9 C 4.216966 4.574170 2.637461 0.000000 10 C 3.677103 5.309130 4.660567 2.942664 0.000000 11 H 2.129982 4.306358 5.013054 4.659334 2.640655 12 H 1.090639 2.460428 4.306876 5.305477 4.575281 13 S 3.127779 4.107744 4.379445 4.449332 3.883602 14 O 3.336729 4.426008 5.357139 5.717640 4.774997 15 O 3.531191 3.811001 3.515235 3.850090 4.277461 16 H 4.601605 6.005701 4.925223 2.699713 1.080146 17 H 4.047782 5.941494 5.615749 4.022141 1.079536 18 H 4.918814 5.562169 3.717589 1.080170 2.700769 19 H 4.874821 4.763461 2.434708 1.080509 4.023093 11 12 13 14 15 11 H 0.000000 12 H 2.491134 0.000000 13 S 3.390737 3.624188 0.000000 14 O 3.495928 3.397415 1.410544 0.000000 15 O 4.316663 4.199506 1.409685 2.615881 0.000000 16 H 3.720739 5.562141 4.538151 5.584508 4.709923 17 H 2.442610 4.768233 4.217602 4.861682 4.899157 18 H 4.926588 6.003894 4.896233 6.183118 4.446512 19 H 5.613729 5.935688 5.084500 6.376641 4.226909 16 17 18 19 16 H 0.000000 17 H 1.799877 0.000000 18 H 2.081309 3.722934 0.000000 19 H 3.723403 5.102550 1.801371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634946 0.7829884 0.7641127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5045718816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113133767790E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000469261 -0.000079514 0.000464023 2 6 0.000488747 -0.000064354 0.000468467 3 6 0.000299539 -0.000044817 0.000273704 4 6 0.000237601 -0.000051686 0.000244814 5 6 0.000263133 -0.000070584 0.000274071 6 6 0.000337267 -0.000092897 0.000332366 7 1 0.000050026 -0.000005359 0.000047882 8 1 0.000051735 -0.000000444 0.000054483 9 6 0.000165439 -0.000003424 0.000127537 10 6 0.000156042 -0.000042256 0.000179372 11 1 0.000015682 -0.000006978 0.000016834 12 1 0.000026595 -0.000008941 0.000025568 13 16 -0.001377802 0.000119873 -0.001432273 14 8 -0.000147575 0.000222092 0.000028899 15 8 -0.001072009 0.000137462 -0.001143097 16 1 0.000011066 -0.000001908 0.000013034 17 1 0.000009331 -0.000004384 0.000012346 18 1 -0.000002247 -0.000002929 -0.000000969 19 1 0.000018167 0.000001045 0.000012938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432273 RMS 0.000379255 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 = 0.005033411 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 8.18568 # 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 0.073211 -1.641983 1.336027 2 6 0 1.112822 -1.654643 0.479422 3 6 0 1.769525 -0.416842 0.021035 4 6 0 1.227199 0.870576 0.532491 5 6 0 0.084236 0.794549 1.459656 6 6 0 -0.452007 -0.380884 1.844306 7 1 0 -0.409905 -2.558144 1.671703 8 1 0 1.508084 -2.588939 0.077977 9 6 0 2.808405 -0.480924 -0.828261 10 6 0 1.732208 2.065005 0.181008 11 1 0 -0.296867 1.743342 1.839924 12 1 0 -1.291278 -0.431093 2.538927 13 16 0 -1.570523 0.366061 -1.005048 14 8 0 -2.790341 0.608018 -0.339901 15 8 0 -0.966790 -0.726624 -1.659152 16 1 0 2.568786 2.186792 -0.491306 17 1 0 1.348480 3.004688 0.548630 18 1 0 3.332015 0.386290 -1.203143 19 1 0 3.203402 -1.410437 -1.212270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347117 0.000000 3 C 2.471367 1.474290 0.000000 4 C 2.879290 2.528365 1.487666 0.000000 5 C 2.439691 2.831499 2.525331 1.473696 0.000000 6 C 1.457591 2.435993 2.874164 2.471183 1.348019 7 H 1.088775 2.134607 3.472722 3.966616 3.395540 8 H 2.130323 1.091009 2.188516 3.500532 3.922292 9 C 3.676070 2.441855 1.343385 2.485641 3.779218 10 C 4.222333 3.782654 2.487277 1.343590 2.442296 11 H 3.442571 3.922307 3.499247 2.189493 1.090895 12 H 2.185189 3.393867 3.963395 3.473162 2.135197 13 S 3.494958 3.672497 3.580741 3.231998 2.999432 14 O 4.008886 4.585368 4.687536 4.119543 3.396527 15 O 3.300088 3.124020 3.225897 3.488257 3.625684 16 H 4.922047 4.221228 2.771321 2.140196 3.452184 17 H 4.882402 4.665800 3.487478 2.137616 2.704255 18 H 4.602290 3.452716 2.141263 2.770777 4.219625 19 H 4.042960 2.700368 2.136416 3.486057 4.661582 6 7 8 9 10 6 C 0.000000 7 H 2.184497 0.000000 8 H 3.440550 2.493911 0.000000 9 C 4.216979 4.574078 2.637391 0.000000 10 C 3.676918 5.308891 4.660476 2.942546 0.000000 11 H 2.129888 4.306259 5.013080 4.659323 2.640571 12 H 1.090594 2.460334 4.306855 5.305454 4.575124 13 S 3.150845 4.130740 4.402590 4.463592 3.898868 14 O 3.349104 4.442703 5.373232 5.724531 4.779917 15 O 3.557915 3.841769 3.551174 3.873351 4.296972 16 H 4.601438 6.005466 4.925117 2.699567 1.080139 17 H 4.047546 5.941239 5.615661 4.022027 1.079536 18 H 4.918773 5.562050 3.717523 1.080168 2.700618 19 H 4.874900 4.763457 2.434688 1.080500 4.022975 11 12 13 14 15 11 H 0.000000 12 H 2.491110 0.000000 13 S 3.407781 3.643240 0.000000 14 O 3.501144 3.408019 1.410291 0.000000 15 O 4.335097 4.220960 1.409364 2.616683 0.000000 16 H 3.720651 5.561989 4.551139 5.588890 4.727806 17 H 2.442458 4.768039 4.230467 4.864500 4.915025 18 H 4.926523 6.003836 4.906580 6.186889 4.463882 19 H 5.613742 5.935718 5.097965 6.384368 4.249448 16 17 18 19 16 H 0.000000 17 H 1.799880 0.000000 18 H 2.081115 3.722785 0.000000 19 H 3.723249 5.102434 1.801347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576738 0.7769594 0.7589207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0506985751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 -0.000011 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115052839490E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428985 -0.000069939 0.000422087 2 6 0.000432992 -0.000054005 0.000410138 3 6 0.000271277 -0.000037522 0.000246459 4 6 0.000221736 -0.000044581 0.000227962 5 6 0.000249511 -0.000062874 0.000260261 6 6 0.000320851 -0.000082944 0.000317387 7 1 0.000045622 -0.000004568 0.000043209 8 1 0.000044978 -0.000000591 0.000046084 9 6 0.000158536 -0.000001631 0.000124096 10 6 0.000153080 -0.000036050 0.000175116 11 1 0.000015335 -0.000006302 0.000016613 12 1 0.000025955 -0.000008062 0.000025462 13 16 -0.001298985 0.000118205 -0.001353951 14 8 -0.000121781 0.000193058 0.000021491 15 8 -0.000985659 0.000104294 -0.001021029 16 1 0.000010858 -0.000001536 0.000012692 17 1 0.000009935 -0.000003733 0.000012935 18 1 -0.000000136 -0.000002275 0.000000843 19 1 0.000016912 0.000001056 0.000012147 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353951 RMS 0.000351139 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 = 0.005474693 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 8.48888 # 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 0.082700 -1.643512 1.345146 2 6 0 1.122080 -1.655799 0.488333 3 6 0 1.775343 -0.417548 0.026490 4 6 0 1.232075 0.869591 0.537586 5 6 0 0.089864 0.793114 1.465569 6 6 0 -0.444811 -0.382510 1.851441 7 1 0 -0.398241 -2.560004 1.683076 8 1 0 1.519751 -2.590119 0.089377 9 6 0 2.812044 -0.480980 -0.825529 10 6 0 1.735691 2.064272 0.184963 11 1 0 -0.292718 1.741840 1.844427 12 1 0 -1.284207 -0.433135 2.545811 13 16 0 -1.581002 0.367017 -1.016617 14 8 0 -2.793197 0.611376 -0.339041 15 8 0 -0.982916 -0.725260 -1.675922 16 1 0 2.571738 2.186459 -0.487926 17 1 0 1.351247 3.003801 0.552234 18 1 0 3.332936 0.386653 -1.203210 19 1 0 3.207856 -1.410312 -1.209109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347068 0.000000 3 C 2.471210 1.474217 0.000000 4 C 2.879045 2.528263 1.487644 0.000000 5 C 2.439610 2.831543 2.525370 1.473651 0.000000 6 C 1.457644 2.436078 2.874154 2.471016 1.347912 7 H 1.088788 2.134567 3.472588 3.966384 3.395432 8 H 2.130290 1.090991 2.188458 3.500463 3.922340 9 C 3.675953 2.441805 1.343395 2.485644 3.779248 10 C 4.222092 3.782523 2.487190 1.343591 2.442241 11 H 3.442503 3.922320 3.499247 2.189440 1.090863 12 H 2.185187 3.393868 3.963340 3.473001 2.135106 13 S 3.519666 3.696391 3.601202 3.252926 3.022350 14 O 4.023902 4.599351 4.697218 4.127708 3.406126 15 O 3.332502 3.159257 3.255899 3.514164 3.650381 16 H 4.921802 4.221081 2.771230 2.140213 3.452137 17 H 4.882155 4.665669 3.487390 2.137585 2.704146 18 H 4.602143 3.452652 2.141260 2.770779 4.219610 19 H 4.042919 2.700376 2.136441 3.486059 4.661638 6 7 8 9 10 6 C 0.000000 7 H 2.184490 0.000000 8 H 3.440626 2.493888 0.000000 9 C 4.216987 4.573989 2.637337 0.000000 10 C 3.676749 5.308667 4.660378 2.942438 0.000000 11 H 2.129799 4.306162 5.013094 4.659308 2.640498 12 H 1.090549 2.460248 4.306835 5.305422 4.574978 13 S 3.174662 4.153880 4.425217 4.478221 3.914705 14 O 3.361687 4.458971 5.388379 5.731374 4.785010 15 O 3.584595 3.871821 3.585710 3.896737 4.316851 16 H 4.601283 6.005242 4.925002 2.699436 1.080131 17 H 4.047329 5.940997 5.615565 4.021922 1.079536 18 H 4.918727 5.561935 3.717471 1.080165 2.700485 19 H 4.874969 4.763450 2.434688 1.080490 4.022865 11 12 13 14 15 11 H 0.000000 12 H 2.491085 0.000000 13 S 3.425695 3.663226 0.000000 14 O 3.506834 3.419127 1.410049 0.000000 15 O 4.353828 4.242540 1.409064 2.617435 0.000000 16 H 3.720573 5.561847 4.564551 5.593352 4.746051 17 H 2.442321 4.767861 4.244055 4.867699 4.931419 18 H 4.926458 6.003767 4.917518 6.190864 4.481783 19 H 5.613748 5.935733 5.111664 6.391939 4.271976 16 17 18 19 16 H 0.000000 17 H 1.799882 0.000000 18 H 2.080950 3.722651 0.000000 19 H 3.723105 5.102325 1.801323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519574 0.7709874 0.7536467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6000986830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116818322431E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-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 0.000390324 -0.000060892 0.000382020 2 6 0.000382548 -0.000044849 0.000358514 3 6 0.000246153 -0.000030808 0.000222816 4 6 0.000208345 -0.000037928 0.000214428 5 6 0.000239980 -0.000055482 0.000251516 6 6 0.000305096 -0.000073454 0.000303700 7 1 0.000041221 -0.000003943 0.000038658 8 1 0.000038921 -0.000000736 0.000038763 9 6 0.000150484 0.000000438 0.000119548 10 6 0.000148561 -0.000030303 0.000169587 11 1 0.000015487 -0.000005533 0.000017082 12 1 0.000025281 -0.000007199 0.000025293 13 16 -0.001226617 0.000114309 -0.001281293 14 8 -0.000097218 0.000167310 0.000013838 15 8 -0.000906271 0.000073928 -0.000913253 16 1 0.000010297 -0.000001190 0.000012027 17 1 0.000010319 -0.000003134 0.000013292 18 1 0.000001550 -0.000001621 0.000002268 19 1 0.000015538 0.000001087 0.000011195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281293 RMS 0.000325821 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 = 0.006069978 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 8.79207 # 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 0.092035 -1.644941 1.354084 2 6 0 1.130942 -1.656834 0.496760 3 6 0 1.781076 -0.418166 0.031841 4 6 0 1.237060 0.868685 0.542806 5 6 0 0.095767 0.791747 1.471815 6 6 0 -0.437385 -0.384072 1.858854 7 1 0 -0.386874 -2.561746 1.694085 8 1 0 1.530616 -2.591129 0.099802 9 6 0 2.815769 -0.480978 -0.822678 10 6 0 1.739338 2.063612 0.189105 11 1 0 -0.288100 1.740384 1.849498 12 1 0 -1.276722 -0.435120 2.553193 13 16 0 -1.591668 0.367974 -1.028547 14 8 0 -2.795911 0.614580 -0.338203 15 8 0 -0.999013 -0.724273 -1.692192 16 1 0 2.574742 2.186198 -0.484496 17 1 0 1.354342 3.002977 0.556216 18 1 0 3.334230 0.387040 -1.202801 19 1 0 3.212271 -1.410123 -1.205970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.471065 1.474151 0.000000 4 C 2.878814 2.528167 1.487624 0.000000 5 C 2.439533 2.831584 2.525407 1.473610 0.000000 6 C 1.457693 2.436159 2.874145 2.470860 1.347813 7 H 1.088800 2.134530 3.472462 3.966164 3.395329 8 H 2.130261 1.090974 2.188405 3.500392 3.922380 9 C 3.675845 2.441761 1.343405 2.485651 3.779277 10 C 4.221866 3.782396 2.487107 1.343592 2.442194 11 H 3.442435 3.922329 3.499244 2.189387 1.090830 12 H 2.185183 3.393869 3.963286 3.472847 2.135020 13 S 3.544519 3.720083 3.621857 3.274380 3.046117 14 O 4.038502 4.612663 4.706624 4.135891 3.416043 15 O 3.364195 3.193413 3.285557 3.540162 3.675295 16 H 4.921569 4.220938 2.771141 2.140230 3.452096 17 H 4.881921 4.665542 3.487305 2.137554 2.704047 18 H 4.602003 3.452594 2.141257 2.770785 4.219597 19 H 4.042882 2.700387 2.136463 3.486064 4.661691 6 7 8 9 10 6 C 0.000000 7 H 2.184482 0.000000 8 H 3.440697 2.493867 0.000000 9 C 4.216991 4.573906 2.637295 0.000000 10 C 3.676594 5.308454 4.660275 2.942337 0.000000 11 H 2.129715 4.306069 5.013100 4.659289 2.640433 12 H 1.090505 2.460170 4.306815 5.305384 4.574844 13 S 3.199223 4.177022 4.447260 4.493174 3.931090 14 O 3.374464 4.474673 5.402523 5.738111 4.790223 15 O 3.611244 3.901012 3.618759 3.920179 4.337067 16 H 4.601140 6.005028 4.924882 2.699313 1.080123 17 H 4.047129 5.940767 5.615462 4.021823 1.079537 18 H 4.918681 5.561825 3.717430 1.080162 2.700366 19 H 4.875030 4.763444 2.434703 1.080480 4.022760 11 12 13 14 15 11 H 0.000000 12 H 2.491059 0.000000 13 S 3.444697 3.684157 0.000000 14 O 3.513201 3.430739 1.409819 0.000000 15 O 4.373042 4.264273 1.408783 2.618140 0.000000 16 H 3.720503 5.561712 4.578309 5.597794 4.764566 17 H 2.442199 4.767696 4.258367 4.871244 4.948334 18 H 4.926392 6.003692 4.929016 6.194992 4.500167 19 H 5.613749 5.935739 5.125519 6.399273 4.294382 16 17 18 19 16 H 0.000000 17 H 1.799885 0.000000 18 H 2.080806 3.722529 0.000000 19 H 3.722968 5.102220 1.801299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463311 0.7650762 0.7483092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1529888627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118446418273E-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=7.96D-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=4.67D-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 0.000353767 -0.000052412 0.000344422 2 6 0.000336747 -0.000036706 0.000312640 3 6 0.000223623 -0.000024599 0.000202168 4 6 0.000196858 -0.000031700 0.000203462 5 6 0.000233484 -0.000048392 0.000246426 6 6 0.000290351 -0.000064522 0.000291527 7 1 0.000036934 -0.000003456 0.000034338 8 1 0.000033450 -0.000000863 0.000032339 9 6 0.000141852 0.000002637 0.000114474 10 6 0.000143072 -0.000024978 0.000163357 11 1 0.000015981 -0.000004707 0.000018005 12 1 0.000024638 -0.000006371 0.000025119 13 16 -0.001159997 0.000108306 -0.001213714 14 8 -0.000073804 0.000144553 0.000006090 15 8 -0.000834032 0.000046518 -0.000818897 16 1 0.000009487 -0.000000871 0.000011172 17 1 0.000010554 -0.000002588 0.000013490 18 1 0.000002918 -0.000000980 0.000003408 19 1 0.000014118 0.000001131 0.000010174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213714 RMS 0.000303093 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 = 0.006817555 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 9.09526 # 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 0.101156 -1.646255 1.362793 2 6 0 1.139368 -1.657741 0.504683 3 6 0 1.786714 -0.418690 0.037093 4 6 0 1.242166 0.867869 0.548179 5 6 0 0.102002 0.790460 1.478472 6 6 0 -0.429732 -0.385550 1.866557 7 1 0 -0.375905 -2.563351 1.704635 8 1 0 1.540627 -2.591970 0.109216 9 6 0 2.819550 -0.480908 -0.819726 10 6 0 1.743125 2.063035 0.193410 11 1 0 -0.282892 1.738986 1.855288 12 1 0 -1.268819 -0.437027 2.561098 13 16 0 -1.602506 0.368906 -1.040828 14 8 0 -2.798452 0.617632 -0.337395 15 8 0 -1.015056 -0.723681 -1.707977 16 1 0 2.577727 2.186020 -0.481098 17 1 0 1.357748 3.002228 0.560562 18 1 0 3.335879 0.387462 -1.201928 19 1 0 3.216593 -1.409858 -1.202901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346986 0.000000 3 C 2.470931 1.474091 0.000000 4 C 2.878597 2.528076 1.487608 0.000000 5 C 2.439460 2.831622 2.525444 1.473570 0.000000 6 C 1.457737 2.436236 2.874138 2.470713 1.347721 7 H 1.088810 2.134494 3.472345 3.965957 3.395231 8 H 2.130237 1.090956 2.188357 3.500322 3.922414 9 C 3.675744 2.441723 1.343414 2.485660 3.779307 10 C 4.221653 3.782273 2.487026 1.343593 2.442154 11 H 3.442369 3.922336 3.499238 2.189333 1.090796 12 H 2.185177 3.393870 3.963233 3.472700 2.134937 13 S 3.569416 3.743498 3.642669 3.296372 3.070819 14 O 4.052597 4.625240 4.715713 4.144086 3.426350 15 O 3.395099 3.226434 3.314845 3.566276 3.700526 16 H 4.921349 4.220799 2.771054 2.140247 3.452059 17 H 4.881700 4.665418 3.487222 2.137522 2.703955 18 H 4.601873 3.452541 2.141254 2.770794 4.219587 19 H 4.042848 2.700398 2.136482 3.486070 4.661742 6 7 8 9 10 6 C 0.000000 7 H 2.184475 0.000000 8 H 3.440763 2.493847 0.000000 9 C 4.216995 4.573828 2.637264 0.000000 10 C 3.676452 5.308252 4.660168 2.942241 0.000000 11 H 2.129635 4.305979 5.013100 4.659268 2.640376 12 H 1.090460 2.460097 4.306796 5.305343 4.574720 13 S 3.224515 4.200030 4.468632 4.508398 3.947995 14 O 3.387419 4.489685 5.415589 5.744683 4.795504 15 O 3.637888 3.929226 3.650234 3.943619 4.357593 16 H 4.601007 6.004823 4.924758 2.699195 1.080114 17 H 4.046944 5.940549 5.615355 4.021728 1.079536 18 H 4.918636 5.561721 3.717398 1.080157 2.700256 19 H 4.875086 4.763439 2.434728 1.080470 4.022658 11 12 13 14 15 11 H 0.000000 12 H 2.491035 0.000000 13 S 3.464967 3.706042 0.000000 14 O 3.520417 3.442868 1.409599 0.000000 15 O 4.392909 4.286207 1.408521 2.618801 0.000000 16 H 3.720440 5.561587 4.592336 5.602124 4.783271 17 H 2.442088 4.767544 4.273399 4.875102 4.965769 18 H 4.926326 6.003615 4.941047 6.199226 4.518999 19 H 5.613745 5.935740 5.139454 6.406292 4.316572 16 17 18 19 16 H 0.000000 17 H 1.799888 0.000000 18 H 2.080674 3.722415 0.000000 19 H 3.722834 5.102118 1.801275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407813 0.7592304 0.7429281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7096653443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119952196642E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-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 0.000319604 -0.000044483 0.000309651 2 6 0.000295045 -0.000029430 0.000271727 3 6 0.000203255 -0.000018853 0.000184018 4 6 0.000186807 -0.000025881 0.000194441 5 6 0.000229125 -0.000041631 0.000243810 6 6 0.000276801 -0.000056219 0.000280864 7 1 0.000032842 -0.000003069 0.000030313 8 1 0.000028474 -0.000000945 0.000026682 9 6 0.000133080 0.000004865 0.000109274 10 6 0.000137061 -0.000020049 0.000156848 11 1 0.000016697 -0.000003879 0.000019184 12 1 0.000024070 -0.000005594 0.000024965 13 16 -0.001098385 0.000100374 -0.001150598 14 8 -0.000051534 0.000124519 -0.000001605 15 8 -0.000768891 0.000022125 -0.000736879 16 1 0.000008506 -0.000000580 0.000010238 17 1 0.000010695 -0.000002096 0.000013574 18 1 0.000004047 -0.000000367 0.000004344 19 1 0.000012703 0.000001192 0.000009150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150598 RMS 0.000282715 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 = 0.007703704 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 9.39845 # 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 0.110009 -1.647441 1.371232 2 6 0 1.147316 -1.658514 0.512075 3 6 0 1.792238 -0.419112 0.042248 4 6 0 1.247399 0.867152 0.553727 5 6 0 0.108609 0.789266 1.485604 6 6 0 -0.421856 -0.386929 1.874567 7 1 0 -0.365422 -2.564806 1.714647 8 1 0 1.549723 -2.592639 0.117580 9 6 0 2.823363 -0.480760 -0.816686 10 6 0 1.747025 2.062551 0.197860 11 1 0 -0.276998 1.737661 1.861921 12 1 0 -1.260490 -0.438838 2.569553 13 16 0 -1.613491 0.369782 -1.053442 14 8 0 -2.800790 0.620531 -0.336626 15 8 0 -1.031025 -0.723499 -1.723302 16 1 0 2.580629 2.185935 -0.477793 17 1 0 1.361450 3.001566 0.565259 18 1 0 3.337872 0.387932 -1.200593 19 1 0 3.220773 -1.409509 -1.199938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346951 0.000000 3 C 2.470807 1.474036 0.000000 4 C 2.878393 2.527992 1.487594 0.000000 5 C 2.439390 2.831660 2.525482 1.473534 0.000000 6 C 1.457777 2.436311 2.874133 2.470577 1.347635 7 H 1.088819 2.134460 3.472236 3.965761 3.395138 8 H 2.130216 1.090939 2.188312 3.500254 3.922446 9 C 3.675652 2.441689 1.343423 2.485671 3.779337 10 C 4.221452 3.782156 2.486948 1.343594 2.442119 11 H 3.442305 3.922341 3.499231 2.189279 1.090761 12 H 2.185169 3.393870 3.963182 3.472560 2.134858 13 S 3.594257 3.766548 3.663588 3.318894 3.096505 14 O 4.066107 4.637012 4.724437 4.152274 3.437091 15 O 3.425167 3.258271 3.343745 3.592527 3.726164 16 H 4.921141 4.220665 2.770969 2.140263 3.452028 17 H 4.881491 4.665300 3.487141 2.137489 2.703870 18 H 4.601752 3.452493 2.141251 2.770807 4.219580 19 H 4.042818 2.700411 2.136498 3.486077 4.661793 6 7 8 9 10 6 C 0.000000 7 H 2.184469 0.000000 8 H 3.440826 2.493828 0.000000 9 C 4.217000 4.573756 2.637242 0.000000 10 C 3.676322 5.308060 4.660061 2.942149 0.000000 11 H 2.129560 4.305894 5.013096 4.659245 2.640326 12 H 1.090416 2.460031 4.306777 5.305302 4.574606 13 S 3.250514 4.222771 4.489226 4.523842 3.965386 14 O 3.400540 4.503899 5.427497 5.751034 4.800803 15 O 3.664563 3.956378 3.680053 3.967011 4.378413 16 H 4.600885 6.004627 4.924633 2.699079 1.080105 17 H 4.046772 5.940342 5.615246 4.021636 1.079536 18 H 4.918594 5.561625 3.717373 1.080152 2.700151 19 H 4.875141 4.763435 2.434761 1.080459 4.022558 11 12 13 14 15 11 H 0.000000 12 H 2.491013 0.000000 13 S 3.486638 3.728882 0.000000 14 O 3.528613 3.455526 1.409389 0.000000 15 O 4.413580 4.308397 1.408276 2.619418 0.000000 16 H 3.720383 5.561470 4.606563 5.606254 4.802098 17 H 2.441987 4.767403 4.289143 4.879237 4.983729 18 H 4.926261 6.003539 4.953582 6.203524 4.538255 19 H 5.613739 5.935738 5.153392 6.412923 4.338468 16 17 18 19 16 H 0.000000 17 H 1.799892 0.000000 18 H 2.080546 3.722306 0.000000 19 H 3.722700 5.102018 1.801251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352973 0.7534561 0.7375237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2705048940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121349423825E-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=2.05D-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 0.000287963 -0.000037068 0.000277815 2 6 0.000257023 -0.000022898 0.000235171 3 6 0.000184721 -0.000013553 0.000167973 4 6 0.000177820 -0.000020466 0.000186855 5 6 0.000226158 -0.000035248 0.000242682 6 6 0.000264466 -0.000048574 0.000271524 7 1 0.000028998 -0.000002738 0.000026617 8 1 0.000023919 -0.000000943 0.000021696 9 6 0.000124486 0.000007054 0.000104208 10 6 0.000130842 -0.000015500 0.000150338 11 1 0.000017548 -0.000003112 0.000020450 12 1 0.000023600 -0.000004883 0.000024824 13 16 -0.001041083 0.000090754 -0.001091193 14 8 -0.000030376 0.000106952 -0.000009166 15 8 -0.000710597 0.000000733 -0.000665984 16 1 0.000007411 -0.000000320 0.000009313 17 1 0.000010776 -0.000001662 0.000013576 18 1 0.000004990 0.000000197 0.000005129 19 1 0.000011334 0.000001276 0.000008174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091193 RMS 0.000264425 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 = 0.008712794 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 9.70163 # 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 0.118551 -1.648486 1.379368 2 6 0 1.154745 -1.659145 0.518913 3 6 0 1.797632 -0.419423 0.047300 4 6 0 1.252758 0.866542 0.559461 5 6 0 0.115617 0.788176 1.493254 6 6 0 -0.413761 -0.388195 1.882891 7 1 0 -0.355498 -2.566097 1.724063 8 1 0 1.557849 -2.593135 0.124856 9 6 0 2.827185 -0.480527 -0.813568 10 6 0 1.751018 2.062168 0.202439 11 1 0 -0.270348 1.736419 1.869487 12 1 0 -1.251728 -0.440534 2.578582 13 16 0 -1.624591 0.370574 -1.066356 14 8 0 -2.802893 0.623282 -0.335904 15 8 0 -1.046907 -0.723734 -1.738201 16 1 0 2.583400 2.185950 -0.474632 17 1 0 1.365436 3.000999 0.570299 18 1 0 3.340201 0.388457 -1.198794 19 1 0 3.224775 -1.409068 -1.197108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346921 0.000000 3 C 2.470691 1.473985 0.000000 4 C 2.878201 2.527914 1.487583 0.000000 5 C 2.439324 2.831697 2.525521 1.473500 0.000000 6 C 1.457815 2.436383 2.874131 2.470449 1.347556 7 H 1.088828 2.134427 3.472133 3.965576 3.395050 8 H 2.130198 1.090922 2.188272 3.500190 3.922475 9 C 3.675568 2.441660 1.343431 2.485684 3.779370 10 C 4.221264 3.782046 2.486873 1.343596 2.442089 11 H 3.442243 3.922346 3.499223 2.189225 1.090727 12 H 2.185160 3.393871 3.963133 3.472426 2.134782 13 S 3.618938 3.789136 3.684554 3.341916 3.123190 14 O 4.078961 4.647912 4.732749 4.160428 3.448291 15 O 3.454374 3.288895 3.372243 3.618935 3.752283 16 H 4.920945 4.220539 2.770887 2.140279 3.452000 17 H 4.881294 4.665188 3.487064 2.137457 2.703790 18 H 4.601640 3.452450 2.141247 2.770820 4.219578 19 H 4.042793 2.700424 2.136512 3.486085 4.661844 6 7 8 9 10 6 C 0.000000 7 H 2.184463 0.000000 8 H 3.440886 2.493810 0.000000 9 C 4.217007 4.573690 2.637227 0.000000 10 C 3.676203 5.307879 4.659955 2.942058 0.000000 11 H 2.129491 4.305815 5.013091 4.659222 2.640281 12 H 1.090373 2.459969 4.306760 5.305262 4.574500 13 S 3.277179 4.245123 4.508933 4.539448 3.983223 14 O 3.413809 4.517227 5.438171 5.757113 4.806071 15 O 3.691310 3.982413 3.708152 3.990325 4.399513 16 H 4.600773 6.004443 4.924509 2.698964 1.080096 17 H 4.046613 5.940146 5.615138 4.021545 1.079536 18 H 4.918557 5.561535 3.717353 1.080147 2.700049 19 H 4.875194 4.763434 2.434798 1.080448 4.022459 11 12 13 14 15 11 H 0.000000 12 H 2.490993 0.000000 13 S 3.509797 3.752665 0.000000 14 O 3.537882 3.468724 1.409190 0.000000 15 O 4.435178 4.330908 1.408050 2.619995 0.000000 16 H 3.720330 5.561361 4.620922 5.610111 4.820996 17 H 2.441893 4.767273 4.305582 4.883617 5.002220 18 H 4.926197 6.003466 4.966591 6.207844 4.557922 19 H 5.613731 5.935736 5.167260 6.419104 4.360015 16 17 18 19 16 H 0.000000 17 H 1.799896 0.000000 18 H 2.080418 3.722199 0.000000 19 H 3.722565 5.101918 1.801228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298716 0.7477601 0.7321158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8359457272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122650384860E-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=9.96D-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 0.000258846 -0.000030108 0.000248880 2 6 0.000222363 -0.000017013 0.000202482 3 6 0.000167774 -0.000008693 0.000153704 4 6 0.000169604 -0.000015452 0.000180281 5 6 0.000223947 -0.000029292 0.000242224 6 6 0.000253245 -0.000041621 0.000263185 7 1 0.000025434 -0.000002419 0.000023256 8 1 0.000019734 -0.000000817 0.000017318 9 6 0.000116280 0.000009158 0.000099418 10 6 0.000124630 -0.000011321 0.000143994 11 1 0.000018468 -0.000002468 0.000021667 12 1 0.000023231 -0.000004250 0.000024664 13 16 -0.000987275 0.000079707 -0.001034694 14 8 -0.000010426 0.000091636 -0.000016495 15 8 -0.000658738 -0.000017746 -0.000604937 16 1 0.000006243 -0.000000091 0.000008463 17 1 0.000010823 -0.000001290 0.000013509 18 1 0.000005781 0.000000691 0.000005810 19 1 0.000010036 0.000001390 0.000007271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034694 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 = 0.009812356 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 10.00481 # 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 0.126742 -1.649380 1.387177 2 6 0 1.161621 -1.659628 0.525178 3 6 0 1.802878 -0.419618 0.052247 4 6 0 1.258238 0.866047 0.565384 5 6 0 0.123037 0.787201 1.501446 6 6 0 -0.405455 -0.389334 1.891535 7 1 0 -0.346187 -2.567214 1.732840 8 1 0 1.564957 -2.593454 0.131015 9 6 0 2.831002 -0.480203 -0.810376 10 6 0 1.755085 2.061895 0.207132 11 1 0 -0.262900 1.735273 1.878037 12 1 0 -1.242529 -0.442102 2.588198 13 16 0 -1.635774 0.371251 -1.079530 14 8 0 -2.804735 0.625891 -0.335238 15 8 0 -1.062700 -0.724385 -1.752716 16 1 0 2.586002 2.186073 -0.471649 17 1 0 1.369693 3.000538 0.575671 18 1 0 3.342862 0.389044 -1.196528 19 1 0 3.228570 -1.408531 -1.194424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.470584 1.473939 0.000000 4 C 2.878020 2.527842 1.487575 0.000000 5 C 2.439262 2.831736 2.525560 1.473468 0.000000 6 C 1.457850 2.436454 2.874131 2.470329 1.347481 7 H 1.088836 2.134396 3.472037 3.965402 3.394968 8 H 2.130183 1.090905 2.188235 3.500128 3.922504 9 C 3.675491 2.441635 1.343439 2.485698 3.779406 10 C 4.221086 3.781942 2.486801 1.343597 2.442063 11 H 3.442186 3.922351 3.499214 2.189171 1.090692 12 H 2.185149 3.393871 3.963087 3.472300 2.134710 13 S 3.643359 3.811165 3.705499 3.365393 3.150852 14 O 4.091104 4.657885 4.740604 4.168518 3.459953 15 O 3.482718 3.318295 3.400339 3.645520 3.778946 16 H 4.920762 4.220419 2.770808 2.140295 3.451976 17 H 4.881107 4.665082 3.486989 2.137423 2.703714 18 H 4.601536 3.452410 2.141244 2.770835 4.219581 19 H 4.042772 2.700437 2.136524 3.486093 4.661897 6 7 8 9 10 6 C 0.000000 7 H 2.184458 0.000000 8 H 3.440944 2.493793 0.000000 9 C 4.217017 4.573630 2.637218 0.000000 10 C 3.676093 5.307709 4.659851 2.941969 0.000000 11 H 2.129426 4.305741 5.013085 4.659198 2.640240 12 H 1.090329 2.459911 4.306743 5.305225 4.574403 13 S 3.304452 4.266971 4.527645 4.555163 4.001462 14 O 3.427206 4.529605 5.447548 5.762875 4.811260 15 O 3.718171 4.007307 3.734493 4.013545 4.420890 16 H 4.600670 6.004268 4.924389 2.698849 1.080087 17 H 4.046464 5.939961 5.615032 4.021456 1.079536 18 H 4.918524 5.561451 3.717339 1.080141 2.699949 19 H 4.875248 4.763435 2.434839 1.080438 4.022359 11 12 13 14 15 11 H 0.000000 12 H 2.490977 0.000000 13 S 3.534479 3.777356 0.000000 14 O 3.548272 3.482466 1.409001 0.000000 15 O 4.457798 4.353798 1.407840 2.620530 0.000000 16 H 3.720280 5.561261 4.635353 5.613628 4.839930 17 H 2.441805 4.767152 4.322692 4.888205 5.021252 18 H 4.926134 6.003396 4.980042 6.212155 4.577995 19 H 5.613722 5.935734 5.180992 6.424784 4.381181 16 17 18 19 16 H 0.000000 17 H 1.799900 0.000000 18 H 2.080288 3.722094 0.000000 19 H 3.722428 5.101818 1.801206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3245009 0.7421499 0.7267220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4064514739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123865730971E-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 0.000232146 -0.000023542 0.000222677 2 6 0.000190827 -0.000011694 0.000173277 3 6 0.000152235 -0.000004273 0.000140948 4 6 0.000161915 -0.000010844 0.000174369 5 6 0.000221968 -0.000023808 0.000241746 6 6 0.000242939 -0.000035380 0.000255441 7 1 0.000022163 -0.000002076 0.000020222 8 1 0.000015879 -0.000000530 0.000013505 9 6 0.000108589 0.000011143 0.000094960 10 6 0.000118558 -0.000007496 0.000137899 11 1 0.000019403 -0.000001995 0.000022726 12 1 0.000022952 -0.000003703 0.000024445 13 16 -0.000936135 0.000067511 -0.000980215 14 8 0.000008214 0.000078364 -0.000023535 15 8 -0.000612796 -0.000033437 -0.000552449 16 1 0.000005038 0.000000107 0.000007734 17 1 0.000010846 -0.000000982 0.000013379 18 1 0.000006435 0.000001093 0.000006410 19 1 0.000008824 0.000001541 0.000006459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980215 RMS 0.000232928 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= -0.0000000010 Current lowest Hessian eigenvalue = 0.0000000286 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 = 0.010972901 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 10.30799 # 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 0.134557 -1.650117 1.394642 2 6 0 1.167919 -1.659958 0.530858 3 6 0 1.807961 -0.419692 0.057083 4 6 0 1.263829 0.865672 0.571494 5 6 0 0.130871 0.786347 1.510182 6 6 0 -0.396948 -0.390338 1.900491 7 1 0 -0.337529 -2.568148 1.740955 8 1 0 1.571016 -2.593594 0.136046 9 6 0 2.834801 -0.479784 -0.807115 10 6 0 1.759211 2.061736 0.211929 11 1 0 -0.254635 1.734230 1.887590 12 1 0 -1.232901 -0.443532 2.598402 13 16 0 -1.647001 0.371785 -1.092915 14 8 0 -2.806289 0.628370 -0.334632 15 8 0 -1.078409 -0.725446 -1.766900 16 1 0 2.588412 2.186308 -0.468860 17 1 0 1.374209 3.000187 0.581364 18 1 0 3.345850 0.389698 -1.193794 19 1 0 3.232144 -1.407894 -1.191892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346869 0.000000 3 C 2.470484 1.473898 0.000000 4 C 2.877850 2.527777 1.487568 0.000000 5 C 2.439204 2.831775 2.525600 1.473439 0.000000 6 C 1.457884 2.436522 2.874133 2.470218 1.347413 7 H 1.088843 2.134366 3.471947 3.965238 3.394892 8 H 2.130170 1.090889 2.188202 3.500071 3.922533 9 C 3.675422 2.441613 1.343447 2.485712 3.779442 10 C 4.220919 3.781844 2.486733 1.343599 2.442041 11 H 3.442132 3.922358 3.499205 2.189117 1.090658 12 H 2.185137 3.393872 3.963043 3.472180 2.134643 13 S 3.667421 3.832544 3.726351 3.389264 3.179435 14 O 4.102495 4.666888 4.747966 4.176511 3.472061 15 O 3.510220 3.346489 3.428051 3.672305 3.806198 16 H 4.920589 4.220307 2.770732 2.140312 3.451956 17 H 4.880931 4.664982 3.486917 2.137390 2.703642 18 H 4.601440 3.452375 2.141240 2.770849 4.219586 19 H 4.042756 2.700450 2.136534 3.486100 4.661951 6 7 8 9 10 6 C 0.000000 7 H 2.184455 0.000000 8 H 3.441001 2.493777 0.000000 9 C 4.217029 4.573576 2.637214 0.000000 10 C 3.675993 5.307548 4.659750 2.941882 0.000000 11 H 2.129368 4.305674 5.013079 4.659174 2.640203 12 H 1.090287 2.459858 4.306728 5.305191 4.574314 13 S 3.332258 4.288210 4.545267 4.570930 4.020053 14 O 3.440707 4.540988 5.455583 5.768288 4.816332 15 O 3.745189 4.031067 3.759073 4.036675 4.442548 16 H 4.600576 6.004104 4.924273 2.698734 1.080077 17 H 4.046326 5.939786 5.614929 4.021368 1.079537 18 H 4.918495 5.561374 3.717330 1.080135 2.699851 19 H 4.875302 4.763438 2.434882 1.080427 4.022260 11 12 13 14 15 11 H 0.000000 12 H 2.490965 0.000000 13 S 3.560667 3.802899 0.000000 14 O 3.559795 3.496744 1.408821 0.000000 15 O 4.481507 4.377123 1.407647 2.621026 0.000000 16 H 3.720234 5.561167 4.649802 5.616759 4.858888 17 H 2.441722 4.767040 4.340439 4.892968 5.040836 18 H 4.926072 6.003331 4.993902 6.216425 4.598485 19 H 5.613713 5.935735 5.194527 6.429926 4.401958 16 17 18 19 16 H 0.000000 17 H 1.799906 0.000000 18 H 2.080156 3.721990 0.000000 19 H 3.722291 5.101719 1.801185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191861 0.7366328 0.7213580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9824656279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125004384491E-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 0.000207714 -0.000017326 0.000198972 2 6 0.000162230 -0.000006870 0.000147232 3 6 0.000137960 -0.000000299 0.000129474 4 6 0.000154568 -0.000006639 0.000168823 5 6 0.000219778 -0.000018827 0.000240695 6 6 0.000233283 -0.000029850 0.000247857 7 1 0.000019183 -0.000001680 0.000017496 8 1 0.000012333 -0.000000057 0.000010224 9 6 0.000101466 0.000012984 0.000090831 10 6 0.000112700 -0.000004013 0.000132077 11 1 0.000020302 -0.000001723 0.000023543 12 1 0.000022738 -0.000003249 0.000024117 13 16 -0.000886834 0.000054451 -0.000926856 14 8 0.000025415 0.000066950 -0.000030249 15 8 -0.000572183 -0.000046506 -0.000507271 16 1 0.000003824 0.000000276 0.000007149 17 1 0.000010853 -0.000000740 0.000013190 18 1 0.000006960 0.000001388 0.000006949 19 1 0.000007710 0.000001730 0.000005746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926856 RMS 0.000219110 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 = 0.012169572 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 10.61117 # 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 0.141975 -1.650690 1.401750 2 6 0 1.173624 -1.660129 0.535951 3 6 0 1.812872 -0.419641 0.061806 4 6 0 1.269522 0.865421 0.577781 5 6 0 0.139108 0.785618 1.519448 6 6 0 -0.388258 -0.391201 1.909746 7 1 0 -0.329545 -2.568895 1.748396 8 1 0 1.576015 -2.593552 0.139957 9 6 0 2.838576 -0.479266 -0.803783 10 6 0 1.763384 2.061696 0.216824 11 1 0 -0.245559 1.733295 1.898132 12 1 0 -1.222856 -0.444818 2.609178 13 16 0 -1.658232 0.372149 -1.106452 14 8 0 -2.807538 0.630731 -0.334096 15 8 0 -1.094056 -0.726906 -1.780808 16 1 0 2.590617 2.186660 -0.466269 17 1 0 1.378970 2.999953 0.587366 18 1 0 3.349162 0.390421 -1.190594 19 1 0 3.235490 -1.407154 -1.189510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.470391 1.473860 0.000000 4 C 2.877690 2.527717 1.487564 0.000000 5 C 2.439151 2.831814 2.525640 1.473412 0.000000 6 C 1.457915 2.436589 2.874137 2.470114 1.347349 7 H 1.088851 2.134337 3.471862 3.965083 3.394821 8 H 2.130161 1.090874 2.188172 3.500018 3.922561 9 C 3.675359 2.441595 1.343453 2.485726 3.779479 10 C 4.220761 3.781751 2.486667 1.343601 2.442024 11 H 3.442082 3.922365 3.499195 2.189064 1.090625 12 H 2.185125 3.393872 3.963002 3.472066 2.134579 13 S 3.691030 3.853188 3.747042 3.413459 3.208853 14 O 4.113110 4.674899 4.754809 4.184377 3.484585 15 O 3.536924 3.373522 3.455412 3.699317 3.834073 16 H 4.920426 4.220201 2.770660 2.140328 3.451940 17 H 4.880763 4.664887 3.486848 2.137357 2.703574 18 H 4.601351 3.452344 2.141236 2.770863 4.219592 19 H 4.042744 2.700463 2.136542 3.486108 4.662005 6 7 8 9 10 6 C 0.000000 7 H 2.184452 0.000000 8 H 3.441056 2.493761 0.000000 9 C 4.217043 4.573528 2.637216 0.000000 10 C 3.675901 5.307395 4.659651 2.941796 0.000000 11 H 2.129315 4.305614 5.013075 4.659148 2.640170 12 H 1.090245 2.459808 4.306714 5.305159 4.574232 13 S 3.360504 4.308748 4.561718 4.586699 4.038947 14 O 3.454285 4.551355 5.462258 5.773327 4.821255 15 O 3.772405 4.053725 3.781928 4.059741 4.464505 16 H 4.600490 6.003948 4.924160 2.698622 1.080068 17 H 4.046197 5.939619 5.614828 4.021282 1.079537 18 H 4.918470 5.561304 3.717325 1.080128 2.699755 19 H 4.875356 4.763445 2.434929 1.080417 4.022163 11 12 13 14 15 11 H 0.000000 12 H 2.490958 0.000000 13 S 3.588300 3.829216 0.000000 14 O 3.572426 3.511536 1.408652 0.000000 15 O 4.506345 4.400925 1.407471 2.621483 0.000000 16 H 3.720192 5.561081 4.664226 5.619471 4.877878 17 H 2.441644 4.766935 4.358781 4.897872 5.060987 18 H 4.926009 6.003269 5.008135 6.220634 4.619411 19 H 5.613703 5.935736 5.207815 6.434508 4.422368 16 17 18 19 16 H 0.000000 17 H 1.799911 0.000000 18 H 2.080027 3.721889 0.000000 19 H 3.722155 5.101622 1.801166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139322 0.7312146 0.7160358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5643669341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126073528461E-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 0.000185355 -0.000011427 0.000177494 2 6 0.000136424 -0.000002485 0.000124078 3 6 0.000124850 0.000003234 0.000119094 4 6 0.000147408 -0.000002842 0.000163396 5 6 0.000217022 -0.000014361 0.000238630 6 6 0.000223997 -0.000025024 0.000240029 7 1 0.000016483 -0.000001219 0.000015048 8 1 0.000009079 0.000000610 0.000007443 9 6 0.000094915 0.000014662 0.000086990 10 6 0.000107092 -0.000000857 0.000126511 11 1 0.000021122 -0.000001663 0.000024061 12 1 0.000022553 -0.000002885 0.000023637 13 16 -0.000838569 0.000040830 -0.000873780 14 8 0.000041016 0.000057207 -0.000036609 15 8 -0.000536283 -0.000057159 -0.000468244 16 1 0.000002634 0.000000421 0.000006717 17 1 0.000010843 -0.000000561 0.000012940 18 1 0.000007355 0.000001564 0.000007432 19 1 0.000006702 0.000001954 0.000005133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873780 RMS 0.000206184 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 = 0.013386277 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 10.91435 # 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 0.148987 -1.651095 1.408498 2 6 0 1.178736 -1.660140 0.540465 3 6 0 1.817607 -0.419463 0.066414 4 6 0 1.275305 0.865297 0.584234 5 6 0 0.147725 0.785017 1.529214 6 6 0 -0.379402 -0.391921 1.919273 7 1 0 -0.322244 -2.569449 1.755164 8 1 0 1.579962 -2.593324 0.142771 9 6 0 2.842327 -0.478649 -0.800379 10 6 0 1.767599 2.061778 0.221813 11 1 0 -0.235697 1.732470 1.909624 12 1 0 -1.212418 -0.445957 2.620493 13 16 0 -1.669428 0.372318 -1.120081 14 8 0 -2.808467 0.632993 -0.333638 15 8 0 -1.109674 -0.728749 -1.794505 16 1 0 2.592619 2.187132 -0.463865 17 1 0 1.383966 2.999836 0.593667 18 1 0 3.352794 0.391215 -1.186933 19 1 0 3.238613 -1.406310 -1.187267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.470303 1.473825 0.000000 4 C 2.877539 2.527662 1.487561 0.000000 5 C 2.439101 2.831854 2.525680 1.473387 0.000000 6 C 1.457945 2.436654 2.874142 2.470017 1.347291 7 H 1.088858 2.134310 3.471784 3.964937 3.394755 8 H 2.130153 1.090860 2.188145 3.499967 3.922591 9 C 3.675302 2.441581 1.343460 2.485740 3.779515 10 C 4.220610 3.781662 2.486605 1.343603 2.442009 11 H 3.442037 3.922374 3.499185 2.189012 1.090593 12 H 2.185112 3.393873 3.962962 3.471959 2.134519 13 S 3.714101 3.873027 3.767506 3.437902 3.239002 14 O 4.122940 4.681912 4.761120 4.192093 3.497485 15 O 3.562890 3.399470 3.482478 3.726595 3.862596 16 H 4.920271 4.220100 2.770591 2.140344 3.451927 17 H 4.880603 4.664797 3.486782 2.137324 2.703510 18 H 4.601268 3.452316 2.141232 2.770875 4.219598 19 H 4.042735 2.700478 2.136549 3.486115 4.662057 6 7 8 9 10 6 C 0.000000 7 H 2.184451 0.000000 8 H 3.441111 2.493746 0.000000 9 C 4.217057 4.573484 2.637224 0.000000 10 C 3.675816 5.307247 4.659553 2.941715 0.000000 11 H 2.129269 4.305561 5.013072 4.659120 2.640141 12 H 1.090204 2.459761 4.306702 5.305128 4.574155 13 S 3.389086 4.328502 4.576939 4.602422 4.058092 14 O 3.467912 4.560705 5.467577 5.777981 4.826006 15 O 3.799856 4.075337 3.803134 4.082787 4.486789 16 H 4.600410 6.003797 4.924048 2.698515 1.080058 17 H 4.046075 5.939459 5.614728 4.021199 1.079538 18 H 4.918446 5.561238 3.717327 1.080122 2.699665 19 H 4.875409 4.763455 2.434980 1.080407 4.022067 11 12 13 14 15 11 H 0.000000 12 H 2.490956 0.000000 13 S 3.617279 3.856206 0.000000 14 O 3.586115 3.526811 1.408493 0.000000 15 O 4.532330 4.425239 1.407311 2.621902 0.000000 16 H 3.720153 5.561000 4.678591 5.621746 4.896931 17 H 2.441571 4.766836 4.377670 4.902890 5.081728 18 H 4.925942 6.003208 5.022703 6.224766 4.640806 19 H 5.613689 5.935739 5.220815 6.438526 4.442458 16 17 18 19 16 H 0.000000 17 H 1.799917 0.000000 18 H 2.079907 3.721791 0.000000 19 H 3.722021 5.101526 1.801147 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087475 0.7258996 0.7107650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1524330416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127078695959E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-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 0.000164873 -0.000005834 0.000157965 2 6 0.000113271 0.000001509 0.000103563 3 6 0.000112806 0.000006330 0.000109629 4 6 0.000140327 0.000000548 0.000157890 5 6 0.000213419 -0.000010406 0.000235233 6 6 0.000214807 -0.000020870 0.000231610 7 1 0.000014049 -0.000000688 0.000012855 8 1 0.000006118 0.000001459 0.000005132 9 6 0.000088920 0.000016166 0.000083384 10 6 0.000101747 0.000001991 0.000121170 11 1 0.000021820 -0.000001805 0.000024248 12 1 0.000022365 -0.000002608 0.000022978 13 16 -0.000790631 0.000026881 -0.000820322 14 8 0.000054880 0.000048960 -0.000042596 15 8 -0.000504502 -0.000065563 -0.000434274 16 1 0.000001499 0.000000543 0.000006430 17 1 0.000010810 -0.000000439 0.000012629 18 1 0.000007624 0.000001617 0.000007863 19 1 0.000005799 0.000002209 0.000004613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820322 RMS 0.000193895 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 = 0.014620915 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 11.21753 # 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 0.155591 -1.651330 1.414883 2 6 0 1.183262 -1.659986 0.544414 3 6 0 1.822167 -0.419155 0.070910 4 6 0 1.281169 0.865302 0.590839 5 6 0 0.156697 0.784542 1.539440 6 6 0 -0.370403 -0.392498 1.929042 7 1 0 -0.315624 -2.569807 1.761268 8 1 0 1.582884 -2.592908 0.144531 9 6 0 2.846056 -0.477931 -0.796901 10 6 0 1.771852 2.061984 0.226895 11 1 0 -0.225088 1.731754 1.922005 12 1 0 -1.201617 -0.446950 2.632302 13 16 0 -1.680548 0.372270 -1.133735 14 8 0 -2.809071 0.635174 -0.333267 15 8 0 -1.125310 -0.730960 -1.808058 16 1 0 2.594429 2.187728 -0.461625 17 1 0 1.389185 2.999840 0.600254 18 1 0 3.356743 0.392079 -1.182819 19 1 0 3.241526 -1.405360 -1.185149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.470222 1.473793 0.000000 4 C 2.877396 2.527611 1.487560 0.000000 5 C 2.439055 2.831895 2.525719 1.473365 0.000000 6 C 1.457973 2.436718 2.874148 2.469927 1.347237 7 H 1.088865 2.134284 3.471709 3.964798 3.394695 8 H 2.130147 1.090847 2.188122 3.499919 3.922620 9 C 3.675249 2.441570 1.343465 2.485753 3.779547 10 C 4.220464 3.781575 2.486546 1.343604 2.441999 11 H 3.441997 3.922385 3.499174 2.188961 1.090562 12 H 2.185098 3.393874 3.962925 3.471858 2.134464 13 S 3.736552 3.891999 3.787682 3.462515 3.269756 14 O 4.131991 4.687943 4.766900 4.199643 3.510716 15 O 3.588194 3.424430 3.509325 3.754184 3.891790 16 H 4.920120 4.220001 2.770527 2.140361 3.451917 17 H 4.880446 4.664708 3.486719 2.137291 2.703450 18 H 4.601190 3.452292 2.141228 2.770886 4.219599 19 H 4.042730 2.700495 2.136554 3.486121 4.662106 6 7 8 9 10 6 C 0.000000 7 H 2.184451 0.000000 8 H 3.441164 2.493733 0.000000 9 C 4.217069 4.573445 2.637239 0.000000 10 C 3.675737 5.307103 4.659454 2.941638 0.000000 11 H 2.129228 4.305515 5.013070 4.659086 2.640117 12 H 1.090163 2.459717 4.306690 5.305097 4.574084 13 S 3.417888 4.347399 4.590886 4.618057 4.077440 14 O 3.481559 4.569054 5.471569 5.782251 4.830572 15 O 3.827579 4.095978 3.822796 4.105876 4.509447 16 H 4.600335 6.003649 4.923934 2.698418 1.080048 17 H 4.045959 5.939301 5.614627 4.021120 1.079540 18 H 4.918420 5.561178 3.717336 1.080116 2.699583 19 H 4.875460 4.763468 2.435039 1.080398 4.021975 11 12 13 14 15 11 H 0.000000 12 H 2.490960 0.000000 13 S 3.647480 3.883752 0.000000 14 O 3.600793 3.542527 1.408344 0.000000 15 O 4.559466 4.450087 1.407166 2.622285 0.000000 16 H 3.720118 5.560924 4.692873 5.623586 4.916104 17 H 2.441504 4.766742 4.397057 4.908000 5.103089 18 H 4.925867 6.003146 5.037569 6.228812 4.662718 19 H 5.613671 5.935739 5.233491 6.441988 4.462296 16 17 18 19 16 H 0.000000 17 H 1.799924 0.000000 18 H 2.079807 3.721700 0.000000 19 H 3.721895 5.101434 1.801130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036432 0.7206895 0.7055518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7468259662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000471 0.000009 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128023958355E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-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 0.000146075 -0.000000552 0.000140122 2 6 0.000092638 0.000005148 0.000085457 3 6 0.000101760 0.000009002 0.000100937 4 6 0.000133254 0.000003533 0.000152161 5 6 0.000208780 -0.000006944 0.000230314 6 6 0.000205477 -0.000017344 0.000222348 7 1 0.000011862 -0.000000095 0.000010892 8 1 0.000003448 0.000002466 0.000003257 9 6 0.000083431 0.000017486 0.000079950 10 6 0.000096657 0.000004550 0.000116007 11 1 0.000022362 -0.000002127 0.000024094 12 1 0.000022138 -0.000002408 0.000022123 13 16 -0.000742433 0.000012834 -0.000766052 14 8 0.000066874 0.000042023 -0.000048191 15 8 -0.000476292 -0.000071889 -0.000404375 16 1 0.000000448 0.000000648 0.000006275 17 1 0.000010750 -0.000000369 0.000012258 18 1 0.000007768 0.000001550 0.000008242 19 1 0.000005002 0.000002488 0.000004180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766052 RMS 0.000182031 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 = 0.015878512 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 11.52071 # 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 0.161788 -1.651393 1.420905 2 6 0 1.187220 -1.659663 0.547819 3 6 0 1.826557 -0.418716 0.075296 4 6 0 1.287107 0.865435 0.597583 5 6 0 0.165994 0.784192 1.550079 6 6 0 -0.361284 -0.392932 1.939014 7 1 0 -0.309676 -2.569966 1.766720 8 1 0 1.584818 -2.592297 0.145289 9 6 0 2.849773 -0.477110 -0.793343 10 6 0 1.776147 2.062314 0.232075 11 1 0 -0.213779 1.731143 1.935202 12 1 0 -1.190492 -0.447800 2.644546 13 16 0 -1.691552 0.371984 -1.147348 14 8 0 -2.809351 0.637295 -0.332994 15 8 0 -1.141024 -0.733522 -1.821534 16 1 0 2.596071 2.188450 -0.459516 17 1 0 1.394620 2.999965 0.607120 18 1 0 3.361006 0.393015 -1.178259 19 1 0 3.244246 -1.404304 -1.183138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346796 0.000000 3 C 2.470144 1.473764 0.000000 4 C 2.877260 2.527563 1.487560 0.000000 5 C 2.439012 2.831935 2.525756 1.473345 0.000000 6 C 1.458001 2.436780 2.874154 2.469842 1.347188 7 H 1.088872 2.134260 3.471640 3.964666 3.394639 8 H 2.130144 1.090835 2.188102 3.499873 3.922649 9 C 3.675200 2.441563 1.343470 2.485764 3.779574 10 C 4.220319 3.781488 2.486490 1.343606 2.441992 11 H 3.441962 3.922397 3.499160 2.188912 1.090534 12 H 2.185084 3.393875 3.962888 3.471763 2.134413 13 S 3.758304 3.910053 3.807513 3.487218 3.300985 14 O 4.140280 4.693019 4.772159 4.207016 3.524233 15 O 3.612924 3.448521 3.536044 3.782144 3.921674 16 H 4.919971 4.219901 2.770468 2.140377 3.451910 17 H 4.880292 4.664619 3.486659 2.137258 2.703395 18 H 4.601115 3.452272 2.141224 2.770894 4.219591 19 H 4.042728 2.700515 2.136558 3.486126 4.662149 6 7 8 9 10 6 C 0.000000 7 H 2.184451 0.000000 8 H 3.441217 2.493721 0.000000 9 C 4.217078 4.573410 2.637262 0.000000 10 C 3.675662 5.306959 4.659350 2.941569 0.000000 11 H 2.129194 4.305476 5.013071 4.659044 2.640099 12 H 1.090124 2.459676 4.306681 5.305061 4.574018 13 S 3.446787 4.365369 4.603528 4.633564 4.096945 14 O 3.495199 4.576428 5.474279 5.786147 4.834953 15 O 3.855609 4.115731 3.841048 4.129090 4.532538 16 H 4.600264 6.003500 4.923816 2.698336 1.080038 17 H 4.045849 5.939144 5.614522 4.021047 1.079542 18 H 4.918389 5.561121 3.717352 1.080110 2.699515 19 H 4.875506 4.763485 2.435107 1.080388 4.021889 11 12 13 14 15 11 H 0.000000 12 H 2.490970 0.000000 13 S 3.678756 3.911722 0.000000 14 O 3.616381 3.558635 1.408204 0.000000 15 O 4.587748 4.475485 1.407037 2.622634 0.000000 16 H 3.720089 5.560852 4.707055 5.625004 4.935473 17 H 2.441446 4.766654 4.416888 4.913186 5.125113 18 H 4.925781 6.003078 5.052696 6.232772 4.685207 19 H 5.613646 5.935737 5.245816 6.444914 4.481974 16 17 18 19 16 H 0.000000 17 H 1.799932 0.000000 18 H 2.079737 3.721619 0.000000 19 H 3.721780 5.101346 1.801114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986320 0.7155839 0.7004005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3475964719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128912193875E-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=9.45D-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 0.000128786 0.000004407 0.000123747 2 6 0.000074399 0.000008458 0.000069541 3 6 0.000091644 0.000011271 0.000092901 4 6 0.000126151 0.000006120 0.000146118 5 6 0.000203013 -0.000003955 0.000223812 6 6 0.000195837 -0.000014383 0.000212093 7 1 0.000009904 0.000000552 0.000009129 8 1 0.000001073 0.000003595 0.000001779 9 6 0.000078396 0.000018614 0.000076629 10 6 0.000091811 0.000006837 0.000110979 11 1 0.000022724 -0.000002599 0.000023607 12 1 0.000021830 -0.000002276 0.000021066 13 16 -0.000693547 -0.000001078 -0.000710828 14 8 0.000076852 0.000036219 -0.000053329 15 8 -0.000451139 -0.000076332 -0.000377692 16 1 -0.000000493 0.000000740 0.000006232 17 1 0.000010658 -0.000000344 0.000011830 18 1 0.000007794 0.000001376 0.000008563 19 1 0.000004305 0.000002778 0.000003822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710828 RMS 0.000170441 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 = 0.017166470 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 11.82390 # 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 0.167581 -1.651282 1.426563 2 6 0 1.190631 -1.659169 0.550704 3 6 0 1.830788 -0.418145 0.079578 4 6 0 1.293112 0.865697 0.604451 5 6 0 0.175582 0.783965 1.561079 6 6 0 -0.352074 -0.393225 1.949146 7 1 0 -0.304385 -2.569923 1.771534 8 1 0 1.585814 -2.591485 0.145102 9 6 0 2.853487 -0.476187 -0.789699 10 6 0 1.780490 2.062771 0.237359 11 1 0 -0.201824 1.730633 1.949137 12 1 0 -1.179084 -0.448513 2.657160 13 16 0 -1.702397 0.371441 -1.160854 14 8 0 -2.809312 0.639376 -0.332832 15 8 0 -1.156886 -0.736425 -1.835004 16 1 0 2.597571 2.189302 -0.457501 17 1 0 1.400265 3.000212 0.614258 18 1 0 3.365583 0.394020 -1.173264 19 1 0 3.246798 -1.403141 -1.181213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346782 0.000000 3 C 2.470071 1.473737 0.000000 4 C 2.877129 2.527517 1.487561 0.000000 5 C 2.438972 2.831975 2.525790 1.473326 0.000000 6 C 1.458027 2.436841 2.874159 2.469763 1.347142 7 H 1.088880 2.134238 3.471574 3.964539 3.394588 8 H 2.130142 1.090823 2.188084 3.499826 3.922678 9 C 3.675153 2.441560 1.343475 2.485775 3.779591 10 C 4.220174 3.781397 2.486437 1.343607 2.441989 11 H 3.441932 3.922411 3.499144 2.188865 1.090507 12 H 2.185070 3.393876 3.962850 3.471674 2.134366 13 S 3.779279 3.927139 3.826946 3.511932 3.332551 14 O 4.147828 4.697179 4.776920 4.214215 3.537993 15 O 3.637168 3.471872 3.562741 3.810541 3.952269 16 H 4.919820 4.219797 2.770413 2.140393 3.451907 17 H 4.880137 4.664527 3.486602 2.137225 2.703344 18 H 4.601041 3.452256 2.141220 2.770900 4.219573 19 H 4.042727 2.700539 2.136562 3.486131 4.662184 6 7 8 9 10 6 C 0.000000 7 H 2.184453 0.000000 8 H 3.441268 2.493711 0.000000 9 C 4.217081 4.573379 2.637296 0.000000 10 C 3.675590 5.306812 4.659240 2.941510 0.000000 11 H 2.129166 4.305444 5.013072 4.658991 2.640088 12 H 1.090086 2.459637 4.306672 5.305019 4.573955 13 S 3.475656 4.382346 4.614844 4.648904 4.116564 14 O 3.508805 4.582861 5.475766 5.789689 4.839158 15 O 3.883980 4.134681 3.858039 4.152526 4.556135 16 H 4.600195 6.003346 4.923688 2.698274 1.080029 17 H 4.045742 5.938983 5.614411 4.020982 1.079545 18 H 4.918350 5.561066 3.717379 1.080105 2.699465 19 H 4.875547 4.763507 2.435189 1.080379 4.021810 11 12 13 14 15 11 H 0.000000 12 H 2.490987 0.000000 13 S 3.710952 3.939976 0.000000 14 O 3.632798 3.575080 1.408073 0.000000 15 O 4.617168 4.501436 1.406922 2.622949 0.000000 16 H 3.720066 5.560783 4.721128 5.626028 4.955132 17 H 2.441397 4.766571 4.437113 4.918441 5.147850 18 H 4.925679 6.003000 5.068046 6.236654 4.708347 19 H 5.613611 5.935727 5.257765 6.447332 4.501598 16 17 18 19 16 H 0.000000 17 H 1.799940 0.000000 18 H 2.079711 3.721551 0.000000 19 H 3.721680 5.101266 1.801099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937286 0.7105806 0.6953141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9547066461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129745403107E-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 0.000112853 0.000009027 0.000108653 2 6 0.000058418 0.000011463 0.000055604 3 6 0.000082394 0.000013155 0.000085420 4 6 0.000119012 0.000008327 0.000139727 5 6 0.000196101 -0.000001411 0.000215770 6 6 0.000185786 -0.000011924 0.000200797 7 1 0.000008157 0.000001237 0.000007546 8 1 -0.000001008 0.000004806 0.000000657 9 6 0.000073761 0.000019554 0.000073374 10 6 0.000087209 0.000008863 0.000106057 11 1 0.000022892 -0.000003190 0.000022812 12 1 0.000021420 -0.000002201 0.000019820 13 16 -0.000643771 -0.000014722 -0.000654808 14 8 0.000084761 0.000031366 -0.000057970 15 8 -0.000428614 -0.000078994 -0.000353435 16 1 -0.000001311 0.000000823 0.000006271 17 1 0.000010531 -0.000000356 0.000011350 18 1 0.000007706 0.000001104 0.000008826 19 1 0.000003703 0.000003072 0.000003529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654808 RMS 0.000159040 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 = 0.018503716 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 12.12709 # 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 0.172977 -1.650994 1.431853 2 6 0 1.193522 -1.658498 0.553093 3 6 0 1.834872 -0.417438 0.083763 4 6 0 1.299182 0.866090 0.611431 5 6 0 0.185430 0.783856 1.572388 6 6 0 -0.342799 -0.393380 1.959391 7 1 0 -0.299738 -2.569675 1.775719 8 1 0 1.585925 -2.590464 0.144032 9 6 0 2.857211 -0.475161 -0.785963 10 6 0 1.784891 2.063357 0.242758 11 1 0 -0.189277 1.730219 1.963726 12 1 0 -1.167443 -0.449094 2.670069 13 16 0 -1.713042 0.370623 -1.174185 14 8 0 -2.808966 0.641437 -0.332796 15 8 0 -1.172973 -0.739659 -1.848531 16 1 0 2.598965 2.190287 -0.455536 17 1 0 1.406120 3.000580 0.621664 18 1 0 3.370474 0.395095 -1.167842 19 1 0 3.249208 -1.401867 -1.179353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.470001 1.473713 0.000000 4 C 2.877003 2.527472 1.487562 0.000000 5 C 2.438935 2.832015 2.525821 1.473311 0.000000 6 C 1.458052 2.436899 2.874162 2.469688 1.347101 7 H 1.088888 2.134217 3.471512 3.964416 3.394540 8 H 2.130143 1.090812 2.188070 3.499779 3.922706 9 C 3.675106 2.441561 1.343478 2.485783 3.779598 10 C 4.220026 3.781300 2.486387 1.343608 2.441990 11 H 3.441906 3.922425 3.499124 2.188819 1.090483 12 H 2.185056 3.393877 3.962812 3.471590 2.134323 13 S 3.799400 3.943214 3.845929 3.536581 3.364316 14 O 4.154662 4.700469 4.781210 4.221246 3.551960 15 O 3.661016 3.494619 3.589529 3.839453 3.983597 16 H 4.919664 4.219686 2.770363 2.140409 3.451908 17 H 4.879979 4.664431 3.486548 2.137192 2.703299 18 H 4.600966 3.452243 2.141215 2.770902 4.219538 19 H 4.042729 2.700569 2.136564 3.486135 4.662209 6 7 8 9 10 6 C 0.000000 7 H 2.184456 0.000000 8 H 3.441320 2.493704 0.000000 9 C 4.217075 4.573350 2.637342 0.000000 10 C 3.675520 5.306659 4.659118 2.941463 0.000000 11 H 2.129145 4.305419 5.013076 4.658924 2.640086 12 H 1.090049 2.459601 4.306665 5.304967 4.573896 13 S 3.504363 4.398262 4.624815 4.664042 4.136256 14 O 3.522349 4.588387 5.476095 5.792902 4.843206 15 O 3.912719 4.152913 3.873926 4.176290 4.580322 16 H 4.600128 6.003183 4.923547 2.698237 1.080019 17 H 4.045639 5.938816 5.614289 4.020927 1.079549 18 H 4.918300 5.561013 3.717418 1.080099 2.699438 19 H 4.875578 4.763532 2.435287 1.080371 4.021741 11 12 13 14 15 11 H 0.000000 12 H 2.491010 0.000000 13 S 3.743908 3.968362 0.000000 14 O 3.649963 3.591803 1.407950 0.000000 15 O 4.647715 4.527936 1.406821 2.623233 0.000000 16 H 3.720051 5.560716 4.735086 5.626697 4.975192 17 H 2.441360 4.766491 4.457681 4.923769 5.171361 18 H 4.925556 6.002908 5.083579 6.240470 4.732221 19 H 5.613562 5.935708 5.269314 6.449280 4.521283 16 17 18 19 16 H 0.000000 17 H 1.799948 0.000000 18 H 2.079741 3.721502 0.000000 19 H 3.721599 5.101194 1.801086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889482 0.7056759 0.6902942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5680664205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130525037300E-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 0.000098146 0.000013297 0.000094697 2 6 0.000044553 0.000014179 0.000043448 3 6 0.000073959 0.000014679 0.000078425 4 6 0.000111862 0.000010159 0.000132997 5 6 0.000188105 0.000000717 0.000206328 6 6 0.000175298 -0.000009901 0.000188509 7 1 0.000006602 0.000001950 0.000006122 8 1 -0.000002798 0.000006062 -0.000000153 9 6 0.000069471 0.000020307 0.000070142 10 6 0.000082836 0.000010646 0.000101214 11 1 0.000022863 -0.000003871 0.000021744 12 1 0.000020892 -0.000002170 0.000018409 13 16 -0.000593061 -0.000028023 -0.000598486 14 8 0.000090552 0.000027295 -0.000062025 15 8 -0.000408359 -0.000079935 -0.000330888 16 1 -0.000001991 0.000000899 0.000006372 17 1 0.000010370 -0.000000399 0.000010826 18 1 0.000007513 0.000000745 0.000009029 19 1 0.000003188 0.000003364 0.000003290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598486 RMS 0.000147801 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 = 0.019897542 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 12.43028 # 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 0.177979 -1.650527 1.436770 2 6 0 1.195918 -1.657645 0.555007 3 6 0 1.838823 -0.416593 0.087856 4 6 0 1.305316 0.866614 0.618513 5 6 0 0.195506 0.783865 1.583954 6 6 0 -0.333490 -0.393398 1.969697 7 1 0 -0.295726 -2.569215 1.779278 8 1 0 1.585206 -2.589226 0.142138 9 6 0 2.860961 -0.474028 -0.782129 10 6 0 1.789366 2.064072 0.248283 11 1 0 -0.176192 1.729894 1.978889 12 1 0 -1.155620 -0.449547 2.683193 13 16 0 -1.723441 0.369514 -1.187276 14 8 0 -2.808328 0.643496 -0.332900 15 8 0 -1.189369 -0.743218 -1.862176 16 1 0 2.600292 2.191410 -0.453574 17 1 0 1.412187 3.001072 0.629337 18 1 0 3.375683 0.396239 -1.162001 19 1 0 3.251502 -1.400481 -1.177537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346758 0.000000 3 C 2.469932 1.473691 0.000000 4 C 2.876879 2.527426 1.487564 0.000000 5 C 2.438900 2.832053 2.525847 1.473297 0.000000 6 C 1.458076 2.436956 2.874162 2.469618 1.347064 7 H 1.088896 2.134198 3.471453 3.964294 3.394496 8 H 2.130145 1.090802 2.188058 3.499729 3.922734 9 C 3.675059 2.441567 1.343480 2.485790 3.779590 10 C 4.219872 3.781195 2.486339 1.343607 2.441995 11 H 3.441885 3.922441 3.499100 2.188776 1.090460 12 H 2.185042 3.393878 3.962771 3.471511 2.134285 13 S 3.818584 3.958229 3.864409 3.561088 3.396139 14 O 4.160805 4.702936 4.785064 4.228124 3.566097 15 O 3.684548 3.516893 3.616526 3.868957 4.015678 16 H 4.919500 4.219564 2.770318 2.140424 3.451913 17 H 4.879815 4.664326 3.486497 2.137160 2.703260 18 H 4.600888 3.452235 2.141209 2.770903 4.219484 19 H 4.042731 2.700605 2.136566 3.486138 4.662222 6 7 8 9 10 6 C 0.000000 7 H 2.184460 0.000000 8 H 3.441370 2.493699 0.000000 9 C 4.217057 4.573324 2.637400 0.000000 10 C 3.675451 5.306496 4.658984 2.941431 0.000000 11 H 2.129130 4.305400 5.013080 4.658841 2.640093 12 H 1.090013 2.459568 4.306660 5.304902 4.573840 13 S 3.532772 4.413042 4.633425 4.678937 4.155980 14 O 3.535807 4.593036 5.475335 5.795818 4.847123 15 O 3.941847 4.170497 3.888866 4.200493 4.605190 16 H 4.600060 6.003007 4.923388 2.698232 1.080009 17 H 4.045538 5.938639 5.614155 4.020884 1.079554 18 H 4.918233 5.560960 3.717470 1.080095 2.699439 19 H 4.875599 4.763562 2.435405 1.080363 4.021683 11 12 13 14 15 11 H 0.000000 12 H 2.491041 0.000000 13 S 3.777461 3.996725 0.000000 14 O 3.667802 3.608740 1.407836 0.000000 15 O 4.679379 4.554971 1.406733 2.623488 0.000000 16 H 3.720045 5.560651 4.748925 5.627057 4.995771 17 H 2.441338 4.766417 4.478542 4.929179 5.195714 18 H 4.925408 6.002797 5.099257 6.244240 4.756921 19 H 5.613498 5.935675 5.280439 6.450797 4.541151 16 17 18 19 16 H 0.000000 17 H 1.799957 0.000000 18 H 2.079841 3.721474 0.000000 19 H 3.721542 5.101132 1.801073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843074 0.7008655 0.6853428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1875804638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131252302583E-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 0.000084568 0.000017208 0.000081783 2 6 0.000032654 0.000016622 0.000032873 3 6 0.000066288 0.000015864 0.000071866 4 6 0.000104745 0.000011631 0.000125978 5 6 0.000179144 0.000002450 0.000195701 6 6 0.000164414 -0.000008244 0.000175359 7 1 0.000005225 0.000002681 0.000004840 8 1 -0.000004304 0.000007329 -0.000000694 9 6 0.000065479 0.000020879 0.000066910 10 6 0.000078695 0.000012196 0.000096449 11 1 0.000022644 -0.000004619 0.000020445 12 1 0.000020237 -0.000002175 0.000016865 13 16 -0.000541588 -0.000040981 -0.000542586 14 8 0.000094250 0.000023849 -0.000065411 15 8 -0.000390072 -0.000079154 -0.000309419 16 1 -0.000002529 0.000000972 0.000006507 17 1 0.000010174 -0.000000468 0.000010265 18 1 0.000007222 0.000000311 0.000009174 19 1 0.000002753 0.000003648 0.000003096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542586 RMS 0.000136750 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 = 0.021362450 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 12.73346 # 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 0.182586 -1.649875 1.441302 2 6 0 1.197845 -1.656601 0.556465 3 6 0 1.842657 -0.415606 0.091864 4 6 0 1.311513 0.867272 0.625685 5 6 0 0.205777 0.783989 1.595726 6 6 0 -0.324179 -0.393279 1.980013 7 1 0 -0.292341 -2.568537 1.782211 8 1 0 1.583713 -2.587758 0.139475 9 6 0 2.864752 -0.472787 -0.778190 10 6 0 1.793931 2.064920 0.253948 11 1 0 -0.162623 1.729654 1.994547 12 1 0 -1.143672 -0.449876 2.696450 13 16 0 -1.733547 0.368098 -1.200062 14 8 0 -2.807417 0.645568 -0.333161 15 8 0 -1.206158 -0.747102 -1.875988 16 1 0 2.601595 2.192675 -0.451570 17 1 0 1.418471 3.001689 0.637280 18 1 0 3.381212 0.397451 -1.155747 19 1 0 3.253707 -1.398979 -1.175748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346748 0.000000 3 C 2.469866 1.473671 0.000000 4 C 2.876757 2.527379 1.487567 0.000000 5 C 2.438868 2.832091 2.525867 1.473285 0.000000 6 C 1.458100 2.437012 2.874158 2.469551 1.347030 7 H 1.088905 2.134181 3.471397 3.964174 3.394455 8 H 2.130149 1.090793 2.188050 3.499675 3.922761 9 C 3.675010 2.441578 1.343482 2.485795 3.779566 10 C 4.219709 3.781079 2.486294 1.343606 2.442004 11 H 3.441869 3.922458 3.499070 2.188736 1.090440 12 H 2.185029 3.393879 3.962726 3.471437 2.134251 13 S 3.836741 3.972135 3.882332 3.585375 3.427882 14 O 4.166280 4.704629 4.788520 4.234869 3.580378 15 O 3.707832 3.538820 3.643844 3.899132 4.048530 16 H 4.919325 4.219428 2.770277 2.140440 3.451921 17 H 4.879643 4.664212 3.486448 2.137127 2.703228 18 H 4.600806 3.452231 2.141203 2.770900 4.219408 19 H 4.042732 2.700649 2.136568 3.486140 4.662220 6 7 8 9 10 6 C 0.000000 7 H 2.184465 0.000000 8 H 3.441420 2.493698 0.000000 9 C 4.217025 4.573298 2.637475 0.000000 10 C 3.675382 5.306321 4.658832 2.941416 0.000000 11 H 2.129121 4.305387 5.013086 4.658736 2.640112 12 H 1.089978 2.459537 4.306656 5.304820 4.573786 13 S 3.560743 4.426607 4.640653 4.693552 4.175698 14 O 3.549148 4.596833 5.473555 5.798472 4.850944 15 O 3.971375 4.187494 3.903010 4.225248 4.630835 16 H 4.599990 6.002814 4.923206 2.698263 1.079999 17 H 4.045438 5.938448 5.614004 4.020855 1.079559 18 H 4.918147 5.560906 3.717537 1.080090 2.699473 19 H 4.875606 4.763595 2.435547 1.080356 4.021639 11 12 13 14 15 11 H 0.000000 12 H 2.491079 0.000000 13 S 3.811451 4.024902 0.000000 14 O 3.686245 3.625822 1.407729 0.000000 15 O 4.712146 4.582514 1.406658 2.623714 0.000000 16 H 3.720051 5.560586 4.762644 5.627163 5.016995 17 H 2.441333 4.766346 4.499649 4.934692 5.220979 18 H 4.925229 6.002662 5.115036 6.247987 4.782543 19 H 5.613415 5.935626 5.291111 6.451926 4.561324 16 17 18 19 16 H 0.000000 17 H 1.799967 0.000000 18 H 2.080023 3.721472 0.000000 19 H 3.721513 5.101082 1.801061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798236 0.6961452 0.6804618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8131853741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000449 0.000071 0.000503 Rot= 1.000000 -0.000051 -0.000024 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131928414492E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072030 0.000020755 0.000069841 2 6 0.000022584 0.000018807 0.000023697 3 6 0.000059332 0.000016726 0.000065704 4 6 0.000097711 0.000012755 0.000118740 5 6 0.000169387 0.000003813 0.000184151 6 6 0.000153234 -0.000006893 0.000161540 7 1 0.000004015 0.000003424 0.000003688 8 1 -0.000005541 0.000008578 -0.000001010 9 6 0.000061747 0.000021280 0.000063670 10 6 0.000074792 0.000013535 0.000091768 11 1 0.000022251 -0.000005413 0.000018965 12 1 0.000019459 -0.000002206 0.000015228 13 16 -0.000489697 -0.000053675 -0.000488024 14 8 0.000095924 0.000020912 -0.000068021 15 8 -0.000373482 -0.000076612 -0.000288474 16 1 -0.000002922 0.000001042 0.000006661 17 1 0.000009950 -0.000000560 0.000009677 18 1 0.000006841 -0.000000188 0.000009264 19 1 0.000002386 0.000003920 0.000002935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489697 RMS 0.000125960 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 = 0.022918980 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 13.03665 # 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 0.186797 -1.649033 1.445432 2 6 0 1.199326 -1.655360 0.557485 3 6 0 1.846387 -0.414473 0.095790 4 6 0 1.317775 0.868065 0.632938 5 6 0 0.216213 0.784226 1.607653 6 6 0 -0.314903 -0.393024 1.990283 7 1 0 -0.289581 -2.567634 1.784505 8 1 0 1.581498 -2.586051 0.136093 9 6 0 2.868600 -0.471436 -0.774142 10 6 0 1.798606 2.065904 0.259770 11 1 0 -0.148623 1.729493 2.010622 12 1 0 -1.131659 -0.450086 2.709749 13 16 0 -1.743313 0.366358 -1.212480 14 8 0 -2.806254 0.647666 -0.333593 15 8 0 -1.223422 -0.751312 -1.890005 16 1 0 2.602921 2.194087 -0.449471 17 1 0 1.424982 3.002432 0.645497 18 1 0 3.387069 0.398733 -1.149085 19 1 0 3.255850 -1.397357 -1.173968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346739 0.000000 3 C 2.469800 1.473652 0.000000 4 C 2.876636 2.527330 1.487569 0.000000 5 C 2.438837 2.832127 2.525882 1.473275 0.000000 6 C 1.458123 2.437067 2.874150 2.469487 1.346999 7 H 1.088914 2.134167 3.471343 3.964054 3.394417 8 H 2.130155 1.090784 2.188045 3.499616 3.922786 9 C 3.674957 2.441594 1.343482 2.485798 3.779523 10 C 4.219535 3.780950 2.486251 1.343604 2.442019 11 H 3.441858 3.922475 3.499035 2.188698 1.090422 12 H 2.185017 3.393880 3.962678 3.471368 2.134221 13 S 3.853780 3.984877 3.899643 3.609368 3.459408 14 O 4.171104 4.705595 4.791616 4.241506 3.594773 15 O 3.730919 3.560508 3.671589 3.930051 4.082160 16 H 4.919135 4.219275 2.770242 2.140455 3.451934 17 H 4.879459 4.664086 3.486402 2.137095 2.703203 18 H 4.600718 3.452231 2.141195 2.770894 4.219305 19 H 4.042732 2.700701 2.136570 3.486141 4.662201 6 7 8 9 10 6 C 0.000000 7 H 2.184471 0.000000 8 H 3.441471 2.493700 0.000000 9 C 4.216976 4.573273 2.637566 0.000000 10 C 3.675313 5.306130 4.658660 2.941421 0.000000 11 H 2.129118 4.305381 5.013093 4.658609 2.640143 12 H 1.089944 2.459509 4.306655 5.304717 4.573735 13 S 3.588134 4.438870 4.646475 4.707842 4.195374 14 O 3.562340 4.599798 5.470822 5.800900 4.854711 15 O 4.001300 4.203940 3.916493 4.250662 4.657348 16 H 4.599918 6.002600 4.922998 2.698334 1.079990 17 H 4.045340 5.938241 5.613833 4.020841 1.079566 18 H 4.918039 5.560849 3.717621 1.080087 2.699546 19 H 4.875597 4.763632 2.435715 1.080349 4.021610 11 12 13 14 15 11 H 0.000000 12 H 2.491125 0.000000 13 S 3.845720 4.052726 0.000000 14 O 3.705226 3.642974 1.407630 0.000000 15 O 4.745996 4.610520 1.406596 2.623912 0.000000 16 H 3.720068 5.560523 4.776245 5.627079 5.038989 17 H 2.441347 4.766281 4.520957 4.940334 5.247228 18 H 4.925017 6.002499 5.130875 6.251739 4.809178 19 H 5.613310 5.935556 5.301302 6.452709 4.581917 16 17 18 19 16 H 0.000000 17 H 1.799977 0.000000 18 H 2.080298 3.721499 0.000000 19 H 3.721516 5.101046 1.801049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755153 0.6915115 0.6756540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4449004038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132554784197E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060479 0.000023941 0.000058854 2 6 0.000014189 0.000020752 0.000015745 3 6 0.000053044 0.000017282 0.000059909 4 6 0.000090854 0.000013548 0.000111385 5 6 0.000159004 0.000004812 0.000171973 6 6 0.000141895 -0.000005788 0.000147274 7 1 0.000002959 0.000004174 0.000002648 8 1 -0.000006524 0.000009788 -0.000001143 9 6 0.000058241 0.000021521 0.000060419 10 6 0.000071119 0.000014663 0.000087183 11 1 0.000021708 -0.000006235 0.000017355 12 1 0.000018567 -0.000002252 0.000013542 13 16 -0.000437925 -0.000066213 -0.000435799 14 8 0.000095739 0.000018354 -0.000069785 15 8 -0.000358341 -0.000072220 -0.000267550 16 1 -0.000003177 0.000001113 0.000006802 17 1 0.000009709 -0.000000673 0.000009079 18 1 0.000006385 -0.000000747 0.000009313 19 1 0.000002074 0.000004180 0.000002797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437925 RMS 0.000115532 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 = 0.024617700 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 13.33983 # 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 0.190605 -1.647994 1.449139 2 6 0 1.200384 -1.653914 0.558075 3 6 0 1.850029 -0.413189 0.099637 4 6 0 1.324105 0.868995 0.640263 5 6 0 0.226781 0.784575 1.619685 6 6 0 -0.305700 -0.392633 2.000446 7 1 0 -0.287451 -2.566497 1.786144 8 1 0 1.578610 -2.584090 0.132036 9 6 0 2.872519 -0.469971 -0.769979 10 6 0 1.803414 2.067026 0.265765 11 1 0 -0.134244 1.729407 2.027042 12 1 0 -1.119648 -0.450177 2.723001 13 16 0 -1.752689 0.364281 -1.224472 14 8 0 -2.804864 0.649800 -0.334209 15 8 0 -1.241234 -0.755849 -1.904247 16 1 0 2.604319 2.195651 -0.447231 17 1 0 1.431735 3.003302 0.653995 18 1 0 3.393258 0.400084 -1.142021 19 1 0 3.257955 -1.395612 -1.172185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346732 0.000000 3 C 2.469735 1.473636 0.000000 4 C 2.876515 2.527277 1.487571 0.000000 5 C 2.438808 2.832163 2.525890 1.473267 0.000000 6 C 1.458146 2.437120 2.874137 2.469426 1.346972 7 H 1.088925 2.134155 3.471291 3.963933 3.394381 8 H 2.130164 1.090776 2.188043 3.499552 3.922811 9 C 3.674900 2.441615 1.343481 2.485800 3.779459 10 C 4.219349 3.780805 2.486210 1.343601 2.442038 11 H 3.441851 3.922494 3.498992 2.188663 1.090407 12 H 2.185005 3.393881 3.962624 3.471302 2.134195 13 S 3.869605 3.996402 3.916287 3.632993 3.490584 14 O 4.175287 4.705878 4.794393 4.248062 3.609257 15 O 3.753836 3.582046 3.699848 3.961769 4.116560 16 H 4.918927 4.219102 2.770210 2.140469 3.451951 17 H 4.879264 4.663945 3.486359 2.137063 2.703187 18 H 4.600623 3.452236 2.141187 2.770886 4.219174 19 H 4.042731 2.700762 2.136572 3.486142 4.662163 6 7 8 9 10 6 C 0.000000 7 H 2.184478 0.000000 8 H 3.441521 2.493706 0.000000 9 C 4.216908 4.573248 2.637676 0.000000 10 C 3.675241 5.305922 4.658466 2.941447 0.000000 11 H 2.129121 4.305380 5.013101 4.658456 2.640189 12 H 1.089912 2.459483 4.306655 5.304592 4.573687 13 S 3.614802 4.449741 4.650867 4.721768 4.214975 14 O 3.575347 4.601938 5.467201 5.803143 4.858469 15 O 4.031597 4.219850 3.929432 4.276828 4.684811 16 H 4.599842 6.002362 4.922759 2.698451 1.079980 17 H 4.045242 5.938015 5.613641 4.020845 1.079574 18 H 4.917905 5.560789 3.717723 1.080083 2.699660 19 H 4.875570 4.763673 2.435913 1.080343 4.021598 11 12 13 14 15 11 H 0.000000 12 H 2.491178 0.000000 13 S 3.880113 4.080028 0.000000 14 O 3.724684 3.660114 1.407537 0.000000 15 O 4.780895 4.638927 1.406546 2.624083 0.000000 16 H 3.720099 5.560459 4.789733 5.626873 5.061870 17 H 2.441383 4.766220 4.542426 4.946139 5.274522 18 H 4.924767 6.002304 5.146733 6.255529 4.836909 19 H 5.613181 5.935463 5.310980 6.453192 4.603033 16 17 18 19 16 H 0.000000 17 H 1.799987 0.000000 18 H 2.080678 3.721558 0.000000 19 H 3.721554 5.101025 1.801039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2714022 0.6869620 0.6709228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0828599669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133133128535E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000049866 0.000026765 0.000048776 2 6 0.000007317 0.000022469 0.000008860 3 6 0.000047388 0.000017551 0.000054471 4 6 0.000084209 0.000014025 0.000104001 5 6 0.000148223 0.000005461 0.000159465 6 6 0.000130561 -0.000004861 0.000132819 7 1 0.000002053 0.000004931 0.000001718 8 1 -0.000007271 0.000010937 -0.000001130 9 6 0.000054933 0.000021613 0.000057171 10 6 0.000067712 0.000015600 0.000082735 11 1 0.000021033 -0.000007080 0.000015659 12 1 0.000017572 -0.000002310 0.000011850 13 16 -0.000386906 -0.000078749 -0.000386850 14 8 0.000093906 0.000016120 -0.000070664 15 8 -0.000344418 -0.000065919 -0.000246279 16 1 -0.000003293 0.000001183 0.000006929 17 1 0.000009447 -0.000000805 0.000008470 18 1 0.000005848 -0.000001356 0.000009318 19 1 0.000001820 0.000004425 0.000002681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386906 RMS 0.000105583 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 = 0.026543083 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 13.64301 # 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 0.194001 -1.646752 1.452398 2 6 0 1.201039 -1.652253 0.558244 3 6 0 1.853597 -0.411750 0.103406 4 6 0 1.330506 0.870066 0.647650 5 6 0 0.237448 0.785036 1.631769 6 6 0 -0.296610 -0.392103 2.010441 7 1 0 -0.285958 -2.565116 1.787104 8 1 0 1.575100 -2.581865 0.127344 9 6 0 2.876525 -0.468390 -0.765701 10 6 0 1.808380 2.068289 0.271951 11 1 0 -0.119538 1.729391 2.043730 12 1 0 -1.107707 -0.450153 2.736107 13 16 0 -1.761633 0.361851 -1.235984 14 8 0 -2.803271 0.651980 -0.335019 15 8 0 -1.259655 -0.760716 -1.918717 16 1 0 2.605845 2.197371 -0.444795 17 1 0 1.438745 3.004301 0.662786 18 1 0 3.399787 0.401503 -1.134561 19 1 0 3.260045 -1.393738 -1.170387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346725 0.000000 3 C 2.469670 1.473621 0.000000 4 C 2.876392 2.527221 1.487574 0.000000 5 C 2.438781 2.832197 2.525891 1.473260 0.000000 6 C 1.458168 2.437172 2.874118 2.469367 1.346947 7 H 1.088936 2.134144 3.471241 3.963809 3.394348 8 H 2.130174 1.090768 2.188044 3.499482 3.922835 9 C 3.674838 2.441642 1.343479 2.485799 3.779374 10 C 4.219147 3.780643 2.486170 1.343597 2.442063 11 H 3.441848 3.922513 3.498943 2.188631 1.090393 12 H 2.184995 3.393883 3.962564 3.471241 2.134173 13 S 3.884119 4.006656 3.932214 3.656184 3.521280 14 O 4.178835 4.705519 4.796890 4.254564 3.623801 15 O 3.776585 3.603497 3.728686 3.994324 4.151701 16 H 4.918701 4.218907 2.770183 2.140483 3.451973 17 H 4.879054 4.663789 3.486317 2.137032 2.703180 18 H 4.600518 3.452245 2.141179 2.770875 4.219012 19 H 4.042727 2.700833 2.136573 3.486142 4.662105 6 7 8 9 10 6 C 0.000000 7 H 2.184486 0.000000 8 H 3.441571 2.493716 0.000000 9 C 4.216820 4.573223 2.637805 0.000000 10 C 3.675168 5.305693 4.658247 2.941495 0.000000 11 H 2.129131 4.305385 5.013109 4.658276 2.640250 12 H 1.089881 2.459461 4.306657 5.304441 4.573640 13 S 3.640606 4.459127 4.653807 4.735290 4.234476 14 O 3.588126 4.603257 5.462753 5.805239 4.862270 15 O 4.062218 4.235216 3.941927 4.303822 4.713294 16 H 4.599761 6.002098 4.922488 2.698617 1.079971 17 H 4.045144 5.937768 5.613425 4.020866 1.079584 18 H 4.917743 5.560725 3.717845 1.080081 2.699819 19 H 4.875524 4.763718 2.436142 1.080337 4.021604 11 12 13 14 15 11 H 0.000000 12 H 2.491240 0.000000 13 S 3.914480 4.106638 0.000000 14 O 3.744554 3.677153 1.407452 0.000000 15 O 4.816792 4.667647 1.406508 2.624226 0.000000 16 H 3.720145 5.560395 4.803122 5.626618 5.085747 17 H 2.441444 4.766165 4.564020 4.952144 5.302912 18 H 4.924476 6.002074 5.162568 6.259388 4.865804 19 H 5.613026 5.935344 5.320117 6.453418 4.624759 16 17 18 19 16 H 0.000000 17 H 1.799998 0.000000 18 H 2.081169 3.721652 0.000000 19 H 3.721630 5.101020 1.801029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675051 0.6824953 0.6662721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7273201045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.chk" B after Tr= 0.000440 0.000110 0.000496 Rot= 1.000000 -0.000064 -0.000020 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133665505485E-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 0.000040176 0.000029231 0.000039633 2 6 0.000001830 0.000023973 0.000002896 3 6 0.000042314 0.000017554 0.000049379 4 6 0.000077872 0.000014200 0.000096693 5 6 0.000137204 0.000005771 0.000146900 6 6 0.000119398 -0.000004067 0.000118420 7 1 0.000001288 0.000005694 0.000000882 8 1 -0.000007807 0.000012010 -0.000001016 9 6 0.000051805 0.000021571 0.000053939 10 6 0.000064558 0.000016343 0.000078450 11 1 0.000020250 -0.000007926 0.000013924 12 1 0.000016495 -0.000002370 0.000010193 13 16 -0.000337389 -0.000091383 -0.000342040 14 8 0.000090702 0.000014125 -0.000070646 15 8 -0.000331454 -0.000057668 -0.000224363 16 1 -0.000003282 0.000001257 0.000007007 17 1 0.000009184 -0.000000956 0.000007878 18 1 0.000005252 -0.000002015 0.000009295 19 1 0.000001604 0.000004658 0.000002576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342040 RMS 0.000096238 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 = 0.028851728 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 13.94618 # 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 0.196974 -1.645299 1.455178 2 6 0 1.201308 -1.650370 0.557995 3 6 0 1.857103 -0.410151 0.107096 4 6 0 1.336982 0.871277 0.655090 5 6 0 0.248182 0.785607 1.643856 6 6 0 -0.287676 -0.391433 2.020205 7 1 0 -0.285111 -2.563481 1.787354 8 1 0 1.571012 -2.579364 0.122049 9 6 0 2.880629 -0.466691 -0.761308 10 6 0 1.813534 2.069693 0.278348 11 1 0 -0.104562 1.729438 2.060613 12 1 0 -1.095910 -0.450013 2.748972 13 16 0 -1.770105 0.359057 -1.246969 14 8 0 -2.801500 0.654210 -0.336029 15 8 0 -1.278727 -0.765913 -1.933395 16 1 0 2.607556 2.199251 -0.442112 17 1 0 1.446034 3.005428 0.671881 18 1 0 3.406659 0.402989 -1.126711 19 1 0 3.262140 -1.391734 -1.168568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.469604 1.473607 0.000000 4 C 2.876267 2.527160 1.487576 0.000000 5 C 2.438754 2.832230 2.525885 1.473256 0.000000 6 C 1.458191 2.437223 2.874093 2.469310 1.346924 7 H 1.088948 2.134137 3.471193 3.963682 3.394317 8 H 2.130186 1.090761 2.188049 3.499404 3.922857 9 C 3.674770 2.441675 1.343476 2.485797 3.779265 10 C 4.218929 3.780462 2.486132 1.343591 2.442093 11 H 3.441849 3.922533 3.498885 2.188603 1.090382 12 H 2.184985 3.393884 3.962497 3.471183 2.134155 13 S 3.897235 4.015593 3.947380 3.678883 3.551379 14 O 4.181747 4.704555 4.799146 4.261040 3.638374 15 O 3.799137 3.624895 3.758138 4.027726 4.187528 16 H 4.918452 4.218687 2.770160 2.140496 3.451999 17 H 4.878828 4.663616 3.486279 2.137001 2.703181 18 H 4.600404 3.452259 2.141169 2.770862 4.218817 19 H 4.042720 2.700915 2.136575 3.486142 4.662026 6 7 8 9 10 6 C 0.000000 7 H 2.184496 0.000000 8 H 3.441622 2.493730 0.000000 9 C 4.216709 4.573196 2.637955 0.000000 10 C 3.675091 5.305442 4.658002 2.941567 0.000000 11 H 2.129145 4.305395 5.013119 4.658066 2.640328 12 H 1.089851 2.459442 4.306662 5.304263 4.573594 13 S 3.665413 4.466940 4.655275 4.748374 4.253861 14 O 3.600627 4.603749 5.457536 5.807226 4.866168 15 O 4.093089 4.250001 3.954045 4.331694 4.742842 16 H 4.599675 6.001805 4.922180 2.698833 1.079962 17 H 4.045045 5.937499 5.613184 4.020908 1.079594 18 H 4.917550 5.560656 3.717988 1.080079 2.700026 19 H 4.875456 4.763765 2.436406 1.080332 4.021629 11 12 13 14 15 11 H 0.000000 12 H 2.491308 0.000000 13 S 3.948680 4.132394 0.000000 14 O 3.764769 3.693992 1.407374 0.000000 15 O 4.853612 4.696571 1.406482 2.624341 0.000000 16 H 3.720206 5.560330 4.816432 5.626392 5.110706 17 H 2.441530 4.766115 4.585718 4.958392 5.332429 18 H 4.924142 6.001805 5.178347 6.263348 4.895908 19 H 5.612843 5.935197 5.328687 6.453428 4.647159 16 17 18 19 16 H 0.000000 17 H 1.800010 0.000000 18 H 2.081778 3.721784 0.000000 19 H 3.721746 5.101032 1.801019 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638455 0.6781113 0.6617064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3786719523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134154282431E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031373 0.000031343 0.000031393 2 6 -0.000002415 0.000025288 -0.000002263 3 6 0.000037791 0.000017297 0.000044624 4 6 0.000071880 0.000014096 0.000089543 5 6 0.000126151 0.000005738 0.000134534 6 6 0.000108563 -0.000003346 0.000104297 7 1 0.000000661 0.000006460 0.000000136 8 1 -0.000008145 0.000012995 -0.000000822 9 6 0.000048828 0.000021405 0.000050739 10 6 0.000061680 0.000016905 0.000074372 11 1 0.000019381 -0.000008766 0.000012196 12 1 0.000015349 -0.000002424 0.000008608 13 16 -0.000290198 -0.000104184 -0.000301959 14 8 0.000086485 0.000012340 -0.000069820 15 8 -0.000319174 -0.000047516 -0.000201643 16 1 -0.000003145 0.000001332 0.000007042 17 1 0.000008915 -0.000001126 0.000007297 18 1 0.000004594 -0.000002715 0.000009248 19 1 0.000001425 0.000004877 0.000002479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319174 RMS 0.000087614 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 = 0.031797779 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 14.24935 # 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 0.199513 -1.643629 1.457449 2 6 0 1.201211 -1.648258 0.557329 3 6 0 1.860560 -0.408391 0.110705 4 6 0 1.343536 0.872631 0.662572 5 6 0 0.258946 0.786286 1.655892 6 6 0 -0.278944 -0.390622 2.029672 7 1 0 -0.284922 -2.561584 1.786866 8 1 0 1.566394 -2.576576 0.116182 9 6 0 2.884844 -0.464873 -0.756802 10 6 0 1.818906 2.071239 0.284977 11 1 0 -0.089370 1.729544 2.077617 12 1 0 -1.084333 -0.449757 2.761496 13 16 0 -1.778079 0.355886 -1.257392 14 8 0 -2.799575 0.656498 -0.337239 15 8 0 -1.298472 -0.771436 -1.948238 16 1 0 2.609515 2.201290 -0.439126 17 1 0 1.453627 3.006681 0.681298 18 1 0 3.413878 0.404539 -1.118483 19 1 0 3.264258 -1.389596 -1.166727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 2.469537 1.473596 0.000000 4 C 2.876140 2.527095 1.487578 0.000000 5 C 2.438729 2.832262 2.525871 1.473254 0.000000 6 C 1.458213 2.437273 2.874062 2.469253 1.346904 7 H 1.088960 2.134131 3.471146 3.963552 3.394287 8 H 2.130200 1.090754 2.188057 3.499319 3.922878 9 C 3.674694 2.441713 1.343472 2.485794 3.779132 10 C 4.218693 3.780262 2.486095 1.343584 2.442128 11 H 3.441854 3.922553 3.498819 2.188578 1.090372 12 H 2.184977 3.393886 3.962423 3.471128 2.134141 13 S 3.908874 4.023180 3.961756 3.701050 3.580774 14 O 4.184019 4.703024 4.801198 4.267517 3.652939 15 O 3.821437 3.646244 3.788210 4.061956 4.223956 16 H 4.918181 4.218442 2.770140 2.140508 3.452030 17 H 4.878585 4.663425 3.486242 2.136970 2.703193 18 H 4.600279 3.452277 2.141157 2.770846 4.218589 19 H 4.042709 2.701007 2.136578 3.486141 4.661925 6 7 8 9 10 6 C 0.000000 7 H 2.184506 0.000000 8 H 3.441673 2.493748 0.000000 9 C 4.216576 4.573168 2.638125 0.000000 10 C 3.675010 5.305169 4.657729 2.941665 0.000000 11 H 2.129165 4.305411 5.013129 4.657827 2.640423 12 H 1.089822 2.459425 4.306668 5.304056 4.573551 13 S 3.689102 4.473104 4.655270 4.760997 4.273130 14 O 3.612798 4.603407 5.451609 5.809142 4.870217 15 O 4.124103 4.264143 3.965831 4.360463 4.773479 16 H 4.599583 6.001481 4.921836 2.699101 1.079953 17 H 4.044946 5.937206 5.612916 4.020969 1.079606 18 H 4.917327 5.560581 3.718151 1.080077 2.700282 19 H 4.875367 4.763816 2.436703 1.080327 4.021675 11 12 13 14 15 11 H 0.000000 12 H 2.491385 0.000000 13 S 3.982582 4.157139 0.000000 14 O 3.785256 3.710527 1.407304 0.000000 15 O 4.891251 4.725560 1.406466 2.624429 0.000000 16 H 3.720284 5.560264 4.829706 5.626279 5.136816 17 H 2.441644 4.766071 4.607511 4.964927 5.363084 18 H 4.923763 6.001496 5.194043 6.267442 4.927236 19 H 5.612631 5.935021 5.336674 6.453264 4.670266 16 17 18 19 16 H 0.000000 17 H 1.800022 0.000000 18 H 2.082508 3.721953 0.000000 19 H 3.721902 5.101061 1.801009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604455 0.6738106 0.6572296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0374123267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo irc extension.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134602054876E-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=7.10D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023446 0.000033106 0.000024061 2 6 -0.000005543 0.000026426 -0.000006723 3 6 0.000033767 0.000016809 0.000040197 4 6 0.000066293 0.000013736 0.000082623 5 6 0.000115192 0.000005372 0.000122566 6 6 0.000098198 -0.000002651 0.000090649 7 1 0.000000169 0.000007231 -0.000000527 8 1 -0.000008307 0.000013879 -0.000000585 9 6 0.000045989 0.000021126 0.000047589 10 6 0.000059068 0.000017282 0.000070530 11 1 0.000018444 -0.000009585 0.000010509 12 1 0.000014154 -0.000002465 0.000007127 13 16 -0.000246153 -0.000117010 -0.000266903 14 8 0.000081618 0.000010713 -0.000068312 15 8 -0.000307254 -0.000035698 -0.000178133 16 1 -0.000002890 0.000001411 0.000007018 17 1 0.000008649 -0.000001316 0.000006743 18 1 0.000003889 -0.000003451 0.000009184 19 1 0.000001273 0.000005084 0.000002386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307254 RMS 0.000079806 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 = 0.035687181 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 14.55252 # 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 -14.55252 2 -0.01986 -14.24935 3 -0.01981 -13.94618 4 -0.01975 -13.64301 5 -0.01970 -13.33983 6 -0.01963 -13.03665 7 -0.01957 -12.73346 8 -0.01949 -12.43028 9 -0.01942 -12.12709 10 -0.01933 -11.82390 11 -0.01924 -11.52071 12 -0.01915 -11.21753 13 -0.01905 -10.91435 14 -0.01894 -10.61117 15 -0.01883 -10.30799 16 -0.01871 -10.00481 17 -0.01858 -9.70163 18 -0.01844 -9.39845 19 -0.01829 -9.09526 20 -0.01812 -8.79207 21 -0.01795 -8.48888 22 -0.01775 -8.18568 23 -0.01755 -7.88249 24 -0.01732 -7.57929 25 -0.01707 -7.27610 26 -0.01680 -6.97291 27 -0.01650 -6.66972 28 -0.01618 -6.36654 29 -0.01582 -6.06337 30 -0.01544 -5.76019 31 -0.01501 -5.45703 32 -0.01455 -5.15386 33 -0.01405 -4.85068 34 -0.01349 -4.54751 35 -0.01289 -4.24433 36 -0.01222 -3.94114 37 -0.01150 -3.63794 38 -0.01071 -3.33474 39 -0.00985 -3.03154 40 -0.00892 -2.72834 41 -0.00791 -2.42514 42 -0.00684 -2.12195 43 -0.00570 -1.81876 44 -0.00451 -1.51559 45 -0.00331 -1.21244 46 -0.00214 -0.90930 47 -0.00109 -0.60619 48 -0.00032 -0.30310 49 0.00000 0.00000 50 -0.00040 0.30316 51 -0.00175 0.60629 52 -0.00420 0.90945 53 -0.00770 1.21263 54 -0.01200 1.51580 55 -0.01676 1.81896 56 -0.02153 2.12205 57 -0.02594 2.42497 58 -0.02967 2.72751 59 -0.03264 3.02959 60 -0.03489 3.33159 61 -0.03653 3.63331 62 -0.03769 3.93448 63 -0.03853 4.23607 64 -0.03913 4.53810 65 -0.03957 4.83994 66 -0.03989 5.14159 67 -0.04011 5.44345 68 -0.04028 5.74573 69 -0.04040 6.04840 70 -0.04048 6.35099 71 -0.04052 6.64993 -------------------------------------------------------------------------- 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 0.199513 -1.643629 1.457449 2 6 0 1.201211 -1.648258 0.557329 3 6 0 1.860560 -0.408391 0.110705 4 6 0 1.343536 0.872631 0.662572 5 6 0 0.258946 0.786286 1.655892 6 6 0 -0.278944 -0.390622 2.029672 7 1 0 -0.284922 -2.561584 1.786866 8 1 0 1.566394 -2.576576 0.116182 9 6 0 2.884844 -0.464873 -0.756802 10 6 0 1.818906 2.071239 0.284977 11 1 0 -0.089370 1.729544 2.077617 12 1 0 -1.084333 -0.449757 2.761496 13 16 0 -1.778079 0.355886 -1.257392 14 8 0 -2.799575 0.656498 -0.337239 15 8 0 -1.298472 -0.771436 -1.948238 16 1 0 2.609515 2.201290 -0.439126 17 1 0 1.453627 3.006681 0.681298 18 1 0 3.413878 0.404539 -1.118483 19 1 0 3.264258 -1.389596 -1.166727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 2.469537 1.473596 0.000000 4 C 2.876140 2.527095 1.487578 0.000000 5 C 2.438729 2.832262 2.525871 1.473254 0.000000 6 C 1.458213 2.437273 2.874062 2.469253 1.346904 7 H 1.088960 2.134131 3.471146 3.963552 3.394287 8 H 2.130200 1.090754 2.188057 3.499319 3.922878 9 C 3.674694 2.441713 1.343472 2.485794 3.779132 10 C 4.218693 3.780262 2.486095 1.343584 2.442128 11 H 3.441854 3.922553 3.498819 2.188578 1.090372 12 H 2.184977 3.393886 3.962423 3.471128 2.134141 13 S 3.908874 4.023180 3.961756 3.701050 3.580774 14 O 4.184019 4.703024 4.801198 4.267517 3.652939 15 O 3.821437 3.646244 3.788210 4.061956 4.223956 16 H 4.918181 4.218442 2.770140 2.140508 3.452030 17 H 4.878585 4.663425 3.486242 2.136970 2.703193 18 H 4.600279 3.452277 2.141157 2.770846 4.218589 19 H 4.042709 2.701007 2.136578 3.486141 4.661925 6 7 8 9 10 6 C 0.000000 7 H 2.184506 0.000000 8 H 3.441673 2.493748 0.000000 9 C 4.216576 4.573168 2.638125 0.000000 10 C 3.675010 5.305169 4.657729 2.941665 0.000000 11 H 2.129165 4.305411 5.013129 4.657827 2.640423 12 H 1.089822 2.459425 4.306668 5.304056 4.573551 13 S 3.689102 4.473104 4.655270 4.760997 4.273130 14 O 3.612798 4.603407 5.451609 5.809142 4.870217 15 O 4.124103 4.264143 3.965831 4.360463 4.773479 16 H 4.599583 6.001481 4.921836 2.699101 1.079953 17 H 4.044946 5.937206 5.612916 4.020969 1.079606 18 H 4.917327 5.560581 3.718151 1.080077 2.700282 19 H 4.875367 4.763816 2.436703 1.080327 4.021675 11 12 13 14 15 11 H 0.000000 12 H 2.491385 0.000000 13 S 3.982582 4.157139 0.000000 14 O 3.785256 3.710527 1.407304 0.000000 15 O 4.891251 4.725560 1.406466 2.624429 0.000000 16 H 3.720284 5.560264 4.829706 5.626279 5.136816 17 H 2.441644 4.766071 4.607511 4.964927 5.363084 18 H 4.923763 6.001496 5.194043 6.267442 4.927236 19 H 5.612631 5.935021 5.336674 6.453264 4.670266 16 17 18 19 16 H 0.000000 17 H 1.800022 0.000000 18 H 2.082508 3.721953 0.000000 19 H 3.721902 5.101061 1.801009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604455 0.6738106 0.6572296 ********************************************************************** 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 4.157369 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150288 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.954157 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.939050 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.195170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122169 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848653 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846344 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.349391 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.374984 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844237 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849237 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.855458 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.576790 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.568623 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840902 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842380 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843013 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841784 Mulliken charges: 1 1 C -0.157369 2 C -0.150288 3 C 0.045843 4 C 0.060950 5 C -0.195170 6 C -0.122169 7 H 0.151347 8 H 0.153656 9 C -0.349391 10 C -0.374984 11 H 0.155763 12 H 0.150763 13 S 1.144542 14 O -0.576790 15 O -0.568623 16 H 0.159098 17 H 0.157620 18 H 0.156987 19 H 0.158216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006022 2 C 0.003367 3 C 0.045843 4 C 0.060950 5 C -0.039407 6 C 0.028594 9 C -0.034189 10 C -0.058265 13 S 1.144542 14 O -0.576790 15 O -0.568623 APT charges: 1 1 C -0.157369 2 C -0.150288 3 C 0.045843 4 C 0.060950 5 C -0.195170 6 C -0.122169 7 H 0.151347 8 H 0.153656 9 C -0.349391 10 C -0.374984 11 H 0.155763 12 H 0.150763 13 S 1.144542 14 O -0.576790 15 O -0.568623 16 H 0.159098 17 H 0.157620 18 H 0.156987 19 H 0.158216 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006022 2 C 0.003367 3 C 0.045843 4 C 0.060950 5 C -0.039407 6 C 0.028594 9 C -0.034189 10 C -0.058265 13 S 1.144542 14 O -0.576790 15 O -0.568623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0532 Y= 0.8424 Z= -0.3461 Tot= 1.3923 N-N= 3.270374123267D+02 E-N=-5.827068461389D+02 KE=-3.416342193855D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.874 -4.321 93.101 -49.895 11.140 61.119 This type of calculation cannot be archived. MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 34 minutes 1.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 14:18:10 2017.