Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8508. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Endo\ E3 Endo Ring IRC PM6.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 -1.052 0.91379 0.35952 C -1.56012 -0.37658 -0.17974 C -0.67975 -1.55407 0.05316 C 0.12149 -1.59841 1.18632 C 0.57184 -0.37531 1.72963 C 0.20504 0.8221 1.13113 C -1.6768 2.0865 0.17589 C -2.7309 -0.51433 -0.81655 H -0.88464 -2.45358 -0.53026 H 0.5152 -2.53869 1.55919 H 1.30588 -0.38701 2.53797 H 0.6227 1.76282 1.49505 H -1.31545 3.02146 0.57608 H -3.08735 -1.45536 -1.21103 S 1.39819 0.37197 -0.78863 O 2.75957 0.48588 -0.36716 O 0.6524 -0.83841 -1.16814 H -2.59803 2.19378 -0.37612 H -3.41782 0.30309 -0.98658 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 -1.052004 0.913793 0.359518 2 6 0 -1.560117 -0.376584 -0.179739 3 6 0 -0.679752 -1.554070 0.053160 4 6 0 0.121487 -1.598412 1.186317 5 6 0 0.571835 -0.375305 1.729626 6 6 0 0.205041 0.822100 1.131134 7 6 0 -1.676799 2.086505 0.175892 8 6 0 -2.730902 -0.514332 -0.816553 9 1 0 -0.884638 -2.453581 -0.530262 10 1 0 0.515199 -2.538691 1.559189 11 1 0 1.305883 -0.387006 2.537974 12 1 0 0.622700 1.762818 1.495050 13 1 0 -1.315454 3.021455 0.576084 14 1 0 -3.087346 -1.455360 -1.211029 15 16 0 1.398188 0.371971 -0.788627 16 8 0 2.759571 0.485880 -0.367162 17 8 0 0.652400 -0.838405 -1.168139 18 1 0 -2.598031 2.193781 -0.376118 19 1 0 -3.417822 0.303085 -0.986575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487968 0.000000 3 C 2.514513 1.488542 0.000000 4 C 2.893415 2.487321 1.388523 0.000000 5 C 2.485120 2.861974 2.401353 1.412087 0.000000 6 C 1.477823 2.504199 2.755190 2.422582 1.387987 7 C 1.341395 2.491364 3.776632 4.222962 3.678444 8 C 2.498276 1.339867 2.458591 3.650047 4.172580 9 H 3.486965 2.212025 1.091549 2.165697 3.398182 10 H 3.976805 3.464897 2.159979 1.085434 2.170828 11 H 3.463723 3.949687 3.388080 2.167320 1.091966 12 H 2.194290 3.485204 3.844109 3.412389 2.151554 13 H 2.135075 3.489670 4.648978 4.876511 4.053455 14 H 3.496015 2.135356 2.721108 4.008035 4.817009 15 S 2.759574 3.111695 2.955685 3.068025 2.753703 16 O 3.903752 4.408931 4.020822 3.703655 3.150293 17 O 2.882521 2.466869 1.943805 2.530404 2.935642 18 H 2.137692 2.778958 4.232075 4.921149 4.591559 19 H 2.789628 2.136353 3.468011 4.567697 4.873943 6 7 8 9 10 6 C 0.000000 7 C 2.460189 0.000000 8 C 3.768195 2.976648 0.000000 9 H 3.831152 4.662462 2.692831 0.000000 10 H 3.402109 5.301962 4.503260 2.516464 0.000000 11 H 2.157079 4.538070 5.250209 4.299208 2.492579 12 H 1.091707 2.670702 4.666430 4.914466 4.303330 13 H 2.730778 1.079285 4.055209 5.602287 5.935740 14 H 4.638142 4.056846 1.080832 2.512332 4.671835 15 S 2.304712 3.650407 4.223233 3.641674 3.842377 16 O 2.980530 4.747451 5.598899 4.684794 4.230374 17 O 2.871248 3.973246 3.416924 2.319087 3.216849 18 H 3.465621 1.079301 2.746910 4.955547 5.986143 19 H 4.228381 2.750105 1.081174 3.771532 5.479531 11 12 13 14 15 11 H 0.000000 12 H 2.485191 0.000000 13 H 4.726312 2.486987 0.000000 14 H 5.873403 5.607493 5.135684 0.000000 15 S 3.413333 2.784065 4.030639 4.861849 0.000000 16 O 3.363771 3.108797 4.891286 6.218277 1.429675 17 O 3.790260 3.722878 4.670469 3.790537 1.471475 18 H 5.512979 3.749681 1.799093 3.775280 4.411227 19 H 5.933975 4.961361 3.775101 1.803253 4.820569 16 17 18 19 16 O 0.000000 17 O 2.614472 0.000000 18 H 5.623247 4.515169 0.000000 19 H 6.211060 4.231155 2.149290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5590827 0.9421309 0.8589134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7623029268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644067554788E-02 A.U. after 20 cycles NFock= 19 Conv=0.91D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.72D-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=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.17074 -1.10938 -1.07008 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74984 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52824 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45720 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01501 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13464 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28580 0.29140 0.32247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.900576 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008028 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877184 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353723 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.996989 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.349583 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.400732 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.327612 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854871 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827422 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853426 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828601 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.838678 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841804 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.810139 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628704 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624159 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838100 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839670 Mulliken charges: 1 1 C 0.099424 2 C -0.008028 3 C 0.122816 4 C -0.353723 5 C 0.003011 6 C -0.349583 7 C -0.400732 8 C -0.327612 9 H 0.145129 10 H 0.172578 11 H 0.146574 12 H 0.171399 13 H 0.161322 14 H 0.158196 15 S 1.189861 16 O -0.628704 17 O -0.624159 18 H 0.161900 19 H 0.160330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099424 2 C -0.008028 3 C 0.267945 4 C -0.181145 5 C 0.149585 6 C -0.178183 7 C -0.077510 8 C -0.009086 15 S 1.189861 16 O -0.628704 17 O -0.624159 APT charges: 1 1 C 0.099424 2 C -0.008028 3 C 0.122816 4 C -0.353723 5 C 0.003011 6 C -0.349583 7 C -0.400732 8 C -0.327612 9 H 0.145129 10 H 0.172578 11 H 0.146574 12 H 0.171399 13 H 0.161322 14 H 0.158196 15 S 1.189861 16 O -0.628704 17 O -0.624159 18 H 0.161900 19 H 0.160330 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.099424 2 C -0.008028 3 C 0.267945 4 C -0.181145 5 C 0.149585 6 C -0.178183 7 C -0.077510 8 C -0.009086 15 S 1.189861 16 O -0.628704 17 O -0.624159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4731 Y= 0.3404 Z= 0.0838 Tot= 2.4978 N-N= 3.477623029268D+02 E-N=-6.237519452255D+02 KE=-3.449016109223D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.267 15.574 98.081 20.912 3.370 65.966 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017614 0.000003143 -0.000013779 2 6 0.000015212 -0.000007135 0.000013933 3 6 -0.000013484 0.000000155 -0.000006127 4 6 -0.000006056 0.000012350 0.000007293 5 6 0.000004866 -0.000060932 0.000033040 6 6 0.000023111 0.000044027 -0.000008920 7 6 0.000001725 -0.000002725 -0.000000715 8 6 -0.000000137 0.000000592 -0.000002673 9 1 0.000006545 0.000008985 -0.000003190 10 1 0.000004364 -0.000000972 -0.000002429 11 1 0.000001007 -0.000001673 0.000000701 12 1 -0.000006698 0.000010225 0.000014703 13 1 0.000000133 0.000000590 0.000000031 14 1 0.000000038 0.000000149 -0.000000082 15 16 -0.000000918 0.000018282 -0.000064755 16 8 -0.000006079 0.000000742 0.000026031 17 8 -0.000005696 -0.000025865 0.000007678 18 1 -0.000000296 0.000000134 -0.000000503 19 1 -0.000000022 -0.000000073 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064755 RMS 0.000016427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3032 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103397 0.917474 0.376559 2 6 0 -1.611379 -0.372391 -0.163856 3 6 0 -0.713165 -1.542262 0.051477 4 6 0 0.073016 -1.592866 1.206112 5 6 0 0.519746 -0.377108 1.746870 6 6 0 0.163404 0.824141 1.132182 7 6 0 -1.729380 2.089630 0.194796 8 6 0 -2.783104 -0.512823 -0.797441 9 1 0 -0.921746 -2.445846 -0.525219 10 1 0 0.450336 -2.537830 1.583271 11 1 0 1.244034 -0.381513 2.564125 12 1 0 0.576564 1.763152 1.505617 13 1 0 -1.366949 3.024675 0.593659 14 1 0 -3.137438 -1.453488 -1.194716 15 16 0 1.341642 0.376796 -0.764918 16 8 0 2.706551 0.486461 -0.348355 17 8 0 0.586387 -0.844379 -1.135935 18 1 0 -2.652574 2.196557 -0.353746 19 1 0 -3.473817 0.303006 -0.961394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487900 0.000000 3 C 2.511625 1.490555 0.000000 4 C 2.893771 2.490694 1.397792 0.000000 5 C 2.487627 2.862270 2.398335 1.403586 0.000000 6 C 1.477993 2.502251 2.745207 2.419826 1.395643 7 C 1.341209 2.490804 3.774106 4.222815 3.681344 8 C 2.499088 1.339437 2.462733 3.652141 4.171421 9 H 3.486850 2.214811 1.092038 2.171320 3.394106 10 H 3.976099 3.462983 2.165937 1.085162 2.168018 11 H 3.461683 3.949095 3.389892 2.163992 1.092026 12 H 2.193676 3.483501 3.834539 3.406776 2.154564 13 H 2.134687 3.489074 4.645246 4.875478 4.057295 14 H 3.496811 2.135486 2.727266 4.011286 4.815238 15 S 2.752003 3.105300 2.927715 3.061689 2.748265 16 O 3.902177 4.406380 3.996254 3.698037 3.149260 17 O 2.871783 2.449058 1.893627 2.511766 2.921189 18 H 2.137603 2.778424 4.231344 4.921556 4.593468 19 H 2.790444 2.135627 3.471616 4.568636 4.872965 6 7 8 9 10 6 C 0.000000 7 C 2.462273 0.000000 8 C 3.767337 2.977857 0.000000 9 H 3.823263 4.662750 2.697283 0.000000 10 H 3.404212 5.300228 4.497063 2.517300 0.000000 11 H 2.161440 4.534475 5.247400 4.300712 2.498346 12 H 1.091740 2.672493 4.665995 4.907636 4.303535 13 H 2.733924 1.079239 4.056420 5.601490 5.934924 14 H 4.636552 4.057962 1.080848 2.518391 4.665312 15 S 2.277576 3.645001 4.219717 3.625974 3.847527 16 O 2.962029 4.747911 5.597907 4.668430 4.238871 17 O 2.847320 3.967623 3.402643 2.283010 3.206302 18 H 3.467166 1.079175 2.748571 4.957526 5.982851 19 H 4.228950 2.751701 1.081453 3.776176 5.472170 11 12 13 14 15 11 H 0.000000 12 H 2.483051 0.000000 13 H 4.722509 2.490051 0.000000 14 H 5.871569 5.606459 5.136815 0.000000 15 S 3.415712 2.768151 4.024110 4.857656 0.000000 16 O 3.372666 3.099032 4.891148 6.215460 1.431268 17 O 3.786449 3.711754 4.666540 3.773771 1.483014 18 H 5.508536 3.751320 1.798941 3.776923 4.408441 19 H 5.929247 4.962233 3.776846 1.803569 4.820030 16 17 18 19 16 O 0.000000 17 O 2.624217 0.000000 18 H 5.625360 4.511095 0.000000 19 H 6.213407 4.222820 2.151560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5653183 0.9462428 0.8608291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0994716515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.098295 0.005087 0.033903 Rot= 1.000000 -0.000015 0.000027 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604023675538E-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=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.64D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.82D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029329 0.000192164 -0.000088832 2 6 -0.000030003 0.000190412 -0.000272787 3 6 0.003614260 0.002008844 -0.004345616 4 6 0.000988080 0.000645843 0.000838135 5 6 0.000079244 -0.001420338 0.000091266 6 6 0.001983351 0.000209307 -0.003540944 7 6 -0.000087888 0.000052332 0.000177443 8 6 -0.000004484 -0.000189322 0.000227735 9 1 0.000145785 0.000032387 -0.000137990 10 1 -0.000267969 0.000021347 0.000084949 11 1 -0.000228497 0.000057323 0.000107608 12 1 0.000050739 -0.000033681 -0.000059521 13 1 0.000006900 0.000009818 -0.000002933 14 1 0.000027455 -0.000006444 -0.000015915 15 16 -0.001917820 0.001769579 0.003052875 16 8 -0.000216423 -0.000489900 0.000301635 17 8 -0.004093651 -0.002998715 0.003426704 18 1 -0.000034222 0.000001606 0.000058574 19 1 -0.000044186 -0.000052559 0.000097614 ------------------------------------------------------------------- Cartesian Forces: Max 0.004345616 RMS 0.001396288 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 = 0.000005735 at pt 43 Maximum DWI gradient std dev = 0.037825362 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.30312 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103283 0.918270 0.376333 2 6 0 -1.611405 -0.371109 -0.165062 3 6 0 -0.694670 -1.532609 0.031352 4 6 0 0.077012 -1.589860 1.208914 5 6 0 0.519817 -0.382468 1.746819 6 6 0 0.173361 0.823769 1.115389 7 6 0 -1.729912 2.089984 0.195534 8 6 0 -2.783393 -0.513739 -0.796505 9 1 0 -0.910816 -2.442196 -0.534446 10 1 0 0.435984 -2.539932 1.589943 11 1 0 1.233165 -0.378330 2.573440 12 1 0 0.580230 1.760706 1.500953 13 1 0 -1.366468 3.025142 0.593123 14 1 0 -3.135995 -1.454039 -1.196213 15 16 0 1.337751 0.379637 -0.759531 16 8 0 2.705982 0.484718 -0.347140 17 8 0 0.571760 -0.854661 -1.123032 18 1 0 -2.654521 2.196713 -0.350420 19 1 0 -3.477043 0.300849 -0.955781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487882 0.000000 3 C 2.508543 1.492670 0.000000 4 C 2.894305 2.494777 1.409051 0.000000 5 C 2.490905 2.863131 2.395961 1.393991 0.000000 6 C 1.478159 2.500535 2.735166 2.417361 1.404900 7 C 1.340994 2.490190 3.771188 4.222933 3.685211 8 C 2.499794 1.338888 2.467024 3.655360 4.170962 9 H 3.487019 2.217357 1.092792 2.177518 3.390186 10 H 3.975092 3.460583 2.173082 1.084750 2.164784 11 H 3.459399 3.948547 3.392805 2.160191 1.091872 12 H 2.192871 3.481882 3.825052 3.400707 2.158077 13 H 2.134285 3.488460 4.641120 4.874533 4.062129 14 H 3.497523 2.135506 2.733707 4.015781 4.814007 15 S 2.745717 3.100731 2.900503 3.056658 2.744378 16 O 3.901522 4.405158 3.972065 3.692785 3.148967 17 O 2.863067 2.432640 1.842841 2.494648 2.908902 18 H 2.137504 2.777797 4.230202 4.922492 4.596412 19 H 2.791143 2.134800 3.475284 4.570776 4.872973 6 7 8 9 10 6 C 0.000000 7 C 2.464119 0.000000 8 C 3.766518 2.978814 0.000000 9 H 3.816271 4.663094 2.700772 0.000000 10 H 3.407148 5.298264 4.490543 2.517231 0.000000 11 H 2.166596 4.530655 5.244769 4.302924 2.505053 12 H 1.091812 2.673817 4.665337 4.902087 4.303977 13 H 2.736764 1.079208 4.057391 5.600966 5.934015 14 H 4.635056 4.058833 1.080860 2.523056 4.658418 15 S 2.251307 3.639780 4.217027 3.615171 3.854490 16 O 2.944166 4.748529 5.597507 4.656515 4.248963 17 O 2.826018 3.963237 3.388200 2.250496 3.196687 18 H 3.468499 1.079054 2.749936 4.959219 5.979300 19 H 4.229497 2.752998 1.081699 3.779860 5.464662 11 12 13 14 15 11 H 0.000000 12 H 2.480329 0.000000 13 H 4.718407 2.492506 0.000000 14 H 5.870008 5.605321 5.137705 0.000000 15 S 3.419672 2.755173 4.017608 4.854633 0.000000 16 O 3.382873 3.092315 4.891083 6.213565 1.432886 17 O 3.785269 3.704797 4.664203 3.756602 1.497454 18 H 5.503990 3.752506 1.798791 3.778250 4.405381 19 H 5.924757 4.962680 3.778281 1.803816 4.819437 16 17 18 19 16 O 0.000000 17 O 2.636446 0.000000 18 H 5.627249 4.507406 0.000000 19 H 6.215630 4.213785 2.153440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705763 0.9498239 0.8624304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3838424327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000147 0.000001 0.000106 Rot= 1.000000 -0.000002 0.000040 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468151744127E-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=7.88D-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 0.000006126 0.000370845 -0.000111505 2 6 -0.000097506 0.000513419 -0.000546743 3 6 0.008478384 0.004532809 -0.009515727 4 6 0.001945045 0.001224736 0.001451769 5 6 0.000179686 -0.002533308 0.000175224 6 6 0.004559316 0.000005318 -0.007841429 7 6 -0.000211404 0.000142161 0.000362660 8 6 -0.000100169 -0.000401830 0.000456504 9 1 0.000369294 0.000124149 -0.000307894 10 1 -0.000606809 -0.000018858 0.000233983 11 1 -0.000488990 0.000136895 0.000313187 12 1 0.000142783 -0.000108559 -0.000187288 13 1 0.000020363 0.000023536 -0.000019946 14 1 0.000059986 -0.000015059 -0.000050955 15 16 -0.004506806 0.003901812 0.006830795 16 8 -0.000354843 -0.001069058 0.000718606 17 8 -0.009198804 -0.006735278 0.007701413 18 1 -0.000080513 0.000003324 0.000124968 19 1 -0.000115140 -0.000097055 0.000212378 ------------------------------------------------------------------- Cartesian Forces: Max 0.009515727 RMS 0.003120078 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 = 0.000004638 at pt 69 Maximum DWI gradient std dev = 0.012324634 at pt 67 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 = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 0.60621 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103333 0.918988 0.376199 2 6 0 -1.611651 -0.369941 -0.166075 3 6 0 -0.676311 -1.522861 0.011137 4 6 0 0.081066 -1.587031 1.211886 5 6 0 0.520056 -0.387805 1.747072 6 6 0 0.183177 0.823512 1.098651 7 6 0 -1.730396 2.090316 0.196258 8 6 0 -2.783710 -0.514584 -0.795602 9 1 0 -0.901529 -2.439027 -0.542208 10 1 0 0.420856 -2.542085 1.596749 11 1 0 1.221744 -0.374803 2.583126 12 1 0 0.583732 1.758243 1.496415 13 1 0 -1.365930 3.025634 0.592502 14 1 0 -3.134614 -1.454533 -1.197641 15 16 0 1.334101 0.382820 -0.754105 16 8 0 2.705584 0.483041 -0.345910 17 8 0 0.556977 -0.865623 -1.110827 18 1 0 -2.656387 2.196841 -0.347268 19 1 0 -3.480121 0.298755 -0.950603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487880 0.000000 3 C 2.505643 1.495156 0.000000 4 C 2.895049 2.499075 1.421104 0.000000 5 C 2.494472 2.864371 2.394393 1.384659 0.000000 6 C 1.478567 2.499054 2.725230 2.415361 1.414647 7 C 1.340744 2.489628 3.768344 4.223242 3.689260 8 C 2.500383 1.338263 2.471555 3.658837 4.170867 9 H 3.487186 2.219655 1.093743 2.183629 3.386624 10 H 3.973906 3.457867 2.181000 1.084300 2.161796 11 H 3.456936 3.947943 3.396436 2.156604 1.091568 12 H 2.192126 3.480336 3.815678 3.394774 2.161574 13 H 2.133940 3.487943 4.637065 4.873820 4.067129 14 H 3.498096 2.135389 2.740268 4.020444 4.813092 15 S 2.739735 3.096753 2.873842 3.052135 2.740879 16 O 3.901197 4.404365 3.948207 3.687821 3.148886 17 O 2.855295 2.416858 1.792139 2.478289 2.897802 18 H 2.137355 2.777170 4.229106 4.923647 4.599613 19 H 2.791812 2.133968 3.479164 4.573248 4.873421 6 7 8 9 10 6 C 0.000000 7 C 2.465941 0.000000 8 C 3.765782 2.979725 0.000000 9 H 3.809616 4.663400 2.703756 0.000000 10 H 3.410549 5.296074 4.483676 2.516836 0.000000 11 H 2.172153 4.526486 5.242042 4.305464 2.512264 12 H 1.091962 2.675045 4.664627 4.896842 4.304581 13 H 2.739573 1.079196 4.058334 5.600514 5.933011 14 H 4.633593 4.059647 1.080867 2.526953 4.651103 15 S 2.225205 3.634539 4.214667 3.606350 3.862072 16 O 2.926638 4.749231 5.597305 4.646318 4.259729 17 O 2.806189 3.959560 3.373838 2.219497 3.187479 18 H 3.469847 1.078994 2.751189 4.960726 5.975454 19 H 4.230197 2.754364 1.081912 3.783038 5.456831 11 12 13 14 15 11 H 0.000000 12 H 2.477476 0.000000 13 H 4.713981 2.494899 0.000000 14 H 5.868379 5.604102 5.138555 0.000000 15 S 3.423993 2.742204 4.010983 4.852010 0.000000 16 O 3.393660 3.085864 4.891076 6.211888 1.434445 17 O 3.785248 3.699067 4.662701 3.739277 1.513202 18 H 5.499133 3.753652 1.798706 3.779466 4.402292 19 H 5.920174 4.963154 3.779795 1.804001 4.818963 16 17 18 19 16 O 0.000000 17 O 2.649623 0.000000 18 H 5.629195 4.504155 0.000000 19 H 6.217922 4.204712 2.155292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5753943 0.9531823 0.8638613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6470334621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000043 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223057772700E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=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=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102558 0.000521488 -0.000126421 2 6 -0.000245742 0.000802305 -0.000715635 3 6 0.013596484 0.007244901 -0.014908256 4 6 0.002887175 0.001752516 0.002076399 5 6 0.000345678 -0.003658879 0.000421682 6 6 0.007316829 -0.000202018 -0.012365665 7 6 -0.000319947 0.000227820 0.000563895 8 6 -0.000226981 -0.000601444 0.000689288 9 1 0.000533770 0.000201119 -0.000428068 10 1 -0.000997928 -0.000071411 0.000394111 11 1 -0.000786940 0.000235917 0.000561814 12 1 0.000225626 -0.000165864 -0.000291488 13 1 0.000037639 0.000039093 -0.000042001 14 1 0.000091959 -0.000022383 -0.000084808 15 16 -0.007043867 0.006680551 0.010779666 16 8 -0.000395372 -0.001670282 0.001241708 17 8 -0.014606948 -0.011171228 0.011720993 18 1 -0.000126113 0.000003788 0.000194108 19 1 -0.000182764 -0.000145987 0.000318680 ------------------------------------------------------------------- Cartesian Forces: Max 0.014908256 RMS 0.004941588 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 = 0.000002562 at pt 17 Maximum DWI gradient std dev = 0.006569126 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.90935 # 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 -1.103490 0.919645 0.376053 2 6 0 -1.612012 -0.368853 -0.166954 3 6 0 -0.657943 -1.513042 -0.008978 4 6 0 0.084959 -1.584491 1.214729 5 6 0 0.520439 -0.392824 1.747614 6 6 0 0.193088 0.823207 1.081922 7 6 0 -1.730826 2.090636 0.197023 8 6 0 -2.784048 -0.515396 -0.794677 9 1 0 -0.893400 -2.436027 -0.548901 10 1 0 0.404848 -2.544262 1.603585 11 1 0 1.209577 -0.370928 2.593290 12 1 0 0.587355 1.755775 1.491725 13 1 0 -1.365287 3.026196 0.591736 14 1 0 -3.133184 -1.454991 -1.199056 15 16 0 1.330529 0.386329 -0.748640 16 8 0 2.705253 0.481340 -0.344599 17 8 0 0.542204 -0.877168 -1.099193 18 1 0 -2.658306 2.196894 -0.344043 19 1 0 -3.483179 0.296589 -0.945589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487843 0.000000 3 C 2.502943 1.498123 0.000000 4 C 2.895943 2.503304 1.433341 0.000000 5 C 2.498179 2.865919 2.393551 1.376111 0.000000 6 C 1.479414 2.497816 2.715212 2.413782 1.424442 7 C 1.340456 2.489113 3.765635 4.223667 3.693251 8 C 2.500845 1.337603 2.476479 3.662223 4.171080 9 H 3.487150 2.221598 1.094924 2.189222 3.383431 10 H 3.972477 3.454698 2.189361 1.083835 2.159350 11 H 3.454272 3.947191 3.400567 2.153586 1.091127 12 H 2.191528 3.478861 3.806316 3.389176 2.164818 13 H 2.133686 3.487527 4.633128 4.873374 4.072065 14 H 3.498502 2.135157 2.747085 4.024869 4.812487 15 S 2.733827 3.093091 2.847583 3.048015 2.737628 16 O 3.901022 4.403767 3.924447 3.683084 3.148798 17 O 2.848367 2.401687 1.741625 2.462441 2.887797 18 H 2.137138 2.776536 4.228161 4.924850 4.602835 19 H 2.792464 2.133155 3.483384 4.575701 4.874176 6 7 8 9 10 6 C 0.000000 7 C 2.467968 0.000000 8 C 3.765213 2.980629 0.000000 9 H 3.802980 4.663514 2.706248 0.000000 10 H 3.414209 5.293562 4.476273 2.516021 0.000000 11 H 2.177944 4.521876 5.239106 4.308192 2.520017 12 H 1.092277 2.676256 4.663927 4.891626 4.305363 13 H 2.742622 1.079208 4.059298 5.599966 5.931882 14 H 4.632185 4.060433 1.080859 2.530171 4.643165 15 S 2.198998 3.629165 4.212479 3.598813 3.870170 16 O 2.909091 4.749946 5.597185 4.637141 4.271013 17 O 2.787547 3.956602 3.359697 2.189480 3.178534 18 H 3.471432 1.079010 2.752344 4.961937 5.971158 19 H 4.231202 2.755886 1.082071 3.785697 5.448438 11 12 13 14 15 11 H 0.000000 12 H 2.474566 0.000000 13 H 4.709204 2.497350 0.000000 14 H 5.866571 5.602832 5.139400 0.000000 15 S 3.428785 2.728906 4.004114 4.849543 0.000000 16 O 3.405085 3.079247 4.891044 6.210219 1.436016 17 O 3.786304 3.694223 4.661975 3.721872 1.529957 18 H 5.493829 3.754856 1.798700 3.780584 4.399165 19 H 5.915336 4.963766 3.781480 1.804099 4.818571 16 17 18 19 16 O 0.000000 17 O 2.663407 0.000000 18 H 5.631243 4.501486 0.000000 19 H 6.220290 4.195832 2.157181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5798759 0.9563991 0.8651709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8970065068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126656555386E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.19D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.14D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-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 -0.000201325 0.000624050 -0.000211342 2 6 -0.000370672 0.001018349 -0.000833714 3 6 0.018013208 0.009592874 -0.019432995 4 6 0.003556470 0.002036404 0.002454193 5 6 0.000555344 -0.004369964 0.000757954 6 6 0.009859769 -0.000448302 -0.016368647 7 6 -0.000382015 0.000305076 0.000800999 8 6 -0.000346933 -0.000788083 0.000942450 9 1 0.000629445 0.000262438 -0.000494279 10 1 -0.001388041 -0.000114088 0.000529156 11 1 -0.001088458 0.000342790 0.000803698 12 1 0.000321486 -0.000215816 -0.000415308 13 1 0.000059682 0.000055887 -0.000069717 14 1 0.000126989 -0.000030366 -0.000115084 15 16 -0.009330309 0.009627797 0.014436014 16 8 -0.000454895 -0.002292246 0.001760644 17 8 -0.019137827 -0.015407100 0.014763515 18 1 -0.000173007 -0.000001269 0.000274227 19 1 -0.000248911 -0.000198431 0.000418237 ------------------------------------------------------------------- Cartesian Forces: Max 0.019432995 RMS 0.006530723 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 = 0.000006726 at pt 27 Maximum DWI gradient std dev = 0.005461921 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 1.21249 # 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 -1.103680 0.920253 0.375795 2 6 0 -1.612388 -0.367821 -0.167772 3 6 0 -0.639549 -1.503218 -0.028809 4 6 0 0.088558 -1.582284 1.217238 5 6 0 0.520946 -0.397317 1.748373 6 6 0 0.203286 0.822726 1.065055 7 6 0 -1.731198 2.090954 0.197889 8 6 0 -2.784410 -0.516223 -0.793672 9 1 0 -0.886162 -2.433040 -0.554763 10 1 0 0.387774 -2.546409 1.610403 11 1 0 1.196466 -0.366616 2.603978 12 1 0 0.591485 1.753288 1.486379 13 1 0 -1.364488 3.026853 0.590788 14 1 0 -3.131608 -1.455453 -1.200502 15 16 0 1.326897 0.390177 -0.743031 16 8 0 2.704908 0.479517 -0.343199 17 8 0 0.527626 -0.889209 -1.088116 18 1 0 -2.660411 2.196836 -0.340459 19 1 0 -3.486367 0.294215 -0.940448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487744 0.000000 3 C 2.500467 1.501617 0.000000 4 C 2.896921 2.507268 1.445346 0.000000 5 C 2.501873 2.867681 2.393354 1.368653 0.000000 6 C 1.480794 2.496785 2.704981 2.412549 1.433992 7 C 1.340138 2.488654 3.763132 4.224129 3.696978 8 C 2.501193 1.336940 2.481855 3.665269 4.171512 9 H 3.486807 2.223128 1.096364 2.194050 3.380614 10 H 3.970697 3.450914 2.197875 1.083350 2.157630 11 H 3.451305 3.946171 3.405053 2.151361 1.090564 12 H 2.191102 3.477409 3.796850 3.383994 2.167653 13 H 2.133544 3.487217 4.629361 4.873185 4.076739 14 H 3.498740 2.134831 2.754179 4.028774 4.812137 15 S 2.727720 3.089478 2.821695 3.044132 2.734373 16 O 3.900839 4.403158 3.900701 3.678488 3.148523 17 O 2.842243 2.387161 1.691578 2.446997 2.878832 18 H 2.136843 2.775903 4.227459 4.925952 4.605853 19 H 2.793137 2.132397 3.488012 4.577876 4.875093 6 7 8 9 10 6 C 0.000000 7 C 2.470346 0.000000 8 C 3.764834 2.981580 0.000000 9 H 3.796145 4.663378 2.708249 0.000000 10 H 3.417969 5.290593 4.468108 2.514698 0.000000 11 H 2.183855 4.516651 5.235817 4.311043 2.528373 12 H 1.092776 2.677514 4.663259 4.886210 4.306307 13 H 2.746092 1.079237 4.060332 5.599243 5.930539 14 H 4.630806 4.061238 1.080838 2.532722 4.634374 15 S 2.172275 3.623522 4.210341 3.592162 3.878678 16 O 2.891208 4.750635 5.597056 4.628556 4.282744 17 O 2.769849 3.954424 3.345953 2.160249 3.169839 18 H 3.473386 1.079105 2.753446 4.962826 5.966211 19 H 4.232600 2.757662 1.082172 3.787841 5.439205 11 12 13 14 15 11 H 0.000000 12 H 2.471644 0.000000 13 H 4.703940 2.499976 0.000000 14 H 5.864457 5.601497 5.140282 0.000000 15 S 3.433981 2.714622 3.996835 4.847050 0.000000 16 O 3.417191 3.071873 4.890934 6.208381 1.437624 17 O 3.788405 3.689837 4.662012 3.704491 1.547497 18 H 5.487850 3.756181 1.798768 3.781655 4.395987 19 H 5.910040 4.964600 3.783433 1.804112 4.818266 16 17 18 19 16 O 0.000000 17 O 2.677475 0.000000 18 H 5.633457 4.499583 0.000000 19 H 6.222775 4.187414 2.159203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5841390 0.9595514 0.8663956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1405900595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000230 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557500314045E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214923 0.000672767 -0.000410873 2 6 -0.000385759 0.001145350 -0.000929549 3 6 0.020906489 0.011092328 -0.022151326 4 6 0.003772085 0.002043779 0.002420873 5 6 0.000742221 -0.004452593 0.001053951 6 6 0.011904276 -0.000787191 -0.019325743 7 6 -0.000383826 0.000364707 0.001079197 8 6 -0.000440689 -0.000966314 0.001214983 9 1 0.000657731 0.000306300 -0.000509283 10 1 -0.001722651 -0.000133105 0.000615471 11 1 -0.001357894 0.000444645 0.000997033 12 1 0.000437431 -0.000251144 -0.000567325 13 1 0.000086408 0.000072277 -0.000100858 14 1 0.000164534 -0.000039886 -0.000139826 15 16 -0.011268346 0.012271314 0.017403732 16 8 -0.000605092 -0.002930584 0.002196882 17 8 -0.021759487 -0.018586587 0.016271067 18 1 -0.000221268 -0.000012899 0.000369519 19 1 -0.000311238 -0.000253166 0.000512076 ------------------------------------------------------------------- Cartesian Forces: Max 0.022151326 RMS 0.007615509 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 = 0.004708473 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 1.51563 # 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 -1.103813 0.920827 0.375337 2 6 0 -1.612687 -0.366822 -0.168594 3 6 0 -0.621249 -1.493503 -0.048151 4 6 0 0.091784 -1.580382 1.219303 5 6 0 0.521535 -0.401181 1.749260 6 6 0 0.213988 0.821966 1.047796 7 6 0 -1.731505 2.091278 0.198929 8 6 0 -2.784797 -0.517119 -0.792521 9 1 0 -0.879658 -2.430003 -0.559956 10 1 0 0.369383 -2.548448 1.617203 11 1 0 1.182132 -0.361747 2.615254 12 1 0 0.596495 1.750760 1.479878 13 1 0 -1.363466 3.027623 0.589622 14 1 0 -3.129793 -1.455969 -1.202015 15 16 0 1.323055 0.394421 -0.737145 16 8 0 2.704458 0.477455 -0.341690 17 8 0 0.513507 -0.901669 -1.077683 18 1 0 -2.662833 2.196635 -0.336186 19 1 0 -3.489838 0.291496 -0.934879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487566 0.000000 3 C 2.498239 1.505612 0.000000 4 C 2.897892 2.510818 1.456847 0.000000 5 C 2.505420 2.869538 2.393702 1.362372 0.000000 6 C 1.482759 2.495910 2.694461 2.411561 1.443165 7 C 1.339803 2.488261 3.760900 4.224527 3.700279 8 C 2.501458 1.336307 2.487641 3.667790 4.172041 9 H 3.486127 2.224233 1.098068 2.198026 3.378156 10 H 3.968426 3.446326 2.206278 1.082837 2.156698 11 H 3.447865 3.944724 3.409806 2.150025 1.089903 12 H 2.190855 3.475931 3.787217 3.379222 2.170031 13 H 2.133524 3.487012 4.625821 4.873188 4.081015 14 H 3.498828 2.134435 2.761450 4.031975 4.811944 15 S 2.721104 3.085664 2.796299 3.040324 2.730866 16 O 3.900466 4.402330 3.877005 3.673890 3.147893 17 O 2.836985 2.373439 1.642521 2.432005 2.870917 18 H 2.136468 2.775285 4.227073 4.926796 4.608464 19 H 2.793893 2.131729 3.493037 4.579568 4.876014 6 7 8 9 10 6 C 0.000000 7 C 2.473191 0.000000 8 C 3.764656 2.982638 0.000000 9 H 3.788963 4.662996 2.709754 0.000000 10 H 3.421705 5.286992 4.458914 2.512797 0.000000 11 H 2.189841 4.510570 5.231978 4.314003 2.537386 12 H 1.093464 2.678874 4.662640 4.880444 4.307392 13 H 2.750129 1.079275 4.061489 5.598329 5.928849 14 H 4.629419 4.062120 1.080809 2.534579 4.624471 15 S 2.144491 3.617443 4.208137 3.586184 3.887534 16 O 2.872595 4.751259 5.596816 4.620265 4.294872 17 O 2.752870 3.953170 3.332868 2.131844 3.161497 18 H 3.475806 1.079269 2.754556 4.963423 5.960359 19 H 4.234469 2.759795 1.082222 3.789480 5.428810 11 12 13 14 15 11 H 0.000000 12 H 2.468752 0.000000 13 H 4.697988 2.502875 0.000000 14 H 5.861874 5.600079 5.141252 0.000000 15 S 3.439511 2.698654 3.988917 4.844368 0.000000 16 O 3.430053 3.063156 4.890676 6.206189 1.439290 17 O 3.791618 3.685564 4.662861 3.687323 1.565625 18 H 5.480883 3.757674 1.798893 3.782754 4.392727 19 H 5.904022 4.965744 3.785756 1.804059 4.818052 16 17 18 19 16 O 0.000000 17 O 2.691456 0.000000 18 H 5.635905 4.498716 0.000000 19 H 6.225412 4.179810 2.161464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5882888 0.9627117 0.8675665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3830033855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103287845640E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-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=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083166 0.000673761 -0.000722718 2 6 -0.000259975 0.001184164 -0.001010685 3 6 0.021693257 0.011417171 -0.022557100 4 6 0.003514121 0.001860181 0.002020021 5 6 0.000837531 -0.003950076 0.001191878 6 6 0.013271119 -0.001206843 -0.021011584 7 6 -0.000323793 0.000396169 0.001393079 8 6 -0.000497698 -0.001140280 0.001497727 9 1 0.000620513 0.000323408 -0.000476647 10 1 -0.001960550 -0.000120839 0.000646555 11 1 -0.001568258 0.000531187 0.001111807 12 1 0.000566563 -0.000268068 -0.000738104 13 1 0.000116978 0.000085703 -0.000131035 14 1 0.000200916 -0.000051558 -0.000155800 15 16 -0.012770977 0.014335517 0.019438744 16 8 -0.000878693 -0.003576572 0.002511373 17 8 -0.021844390 -0.020156725 0.015914990 18 1 -0.000268644 -0.000029618 0.000479857 19 1 -0.000364856 -0.000306682 0.000597640 ------------------------------------------------------------------- Cartesian Forces: Max 0.022557100 RMS 0.008045835 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 = 0.000010595 at pt 19 Maximum DWI gradient std dev = 0.004270239 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 1.81876 # 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 -1.103764 0.921385 0.374572 2 6 0 -1.612825 -0.365836 -0.169473 3 6 0 -0.603341 -1.484101 -0.066723 4 6 0 0.094574 -1.578709 1.220891 5 6 0 0.522151 -0.404377 1.750170 6 6 0 0.225472 0.820837 1.029761 7 6 0 -1.731731 2.091606 0.200244 8 6 0 -2.785213 -0.518154 -0.791135 9 1 0 -0.873880 -2.426969 -0.564541 10 1 0 0.349323 -2.550269 1.624071 11 1 0 1.166170 -0.356141 2.627205 12 1 0 0.602798 1.748161 1.471675 13 1 0 -1.362119 3.028517 0.588191 14 1 0 -3.127646 -1.456606 -1.203612 15 16 0 1.318836 0.399190 -0.730813 16 8 0 2.703799 0.474995 -0.340030 17 8 0 0.500259 -0.914489 -1.068133 18 1 0 -2.665733 2.196250 -0.330781 19 1 0 -3.493754 0.288269 -0.928550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487302 0.000000 3 C 2.496303 1.510011 0.000000 4 C 2.898748 2.513839 1.467646 0.000000 5 C 2.508688 2.871348 2.394501 1.357208 0.000000 6 C 1.485346 2.495134 2.683644 2.410702 1.451949 7 C 1.339459 2.487941 3.759018 4.224728 3.702997 8 C 2.501683 1.335723 2.493670 3.669632 4.172509 9 H 3.485148 2.224947 1.100006 2.201185 3.376044 10 H 3.965488 3.440723 2.214287 1.082304 2.156531 11 H 3.443694 3.942628 3.414779 2.149584 1.089164 12 H 2.190787 3.474382 3.777427 3.374796 2.171976 13 H 2.133632 3.486910 4.622594 4.873274 4.084780 14 H 3.498801 2.133988 2.768644 4.034331 4.811760 15 S 2.713588 3.081397 2.771744 3.036454 2.726849 16 O 3.899674 4.401060 3.853560 3.669091 3.146715 17 O 2.832794 2.360876 1.595372 2.417726 2.864180 18 H 2.136013 2.774693 4.227076 4.927200 4.610448 19 H 2.794819 2.131184 3.498361 4.580590 4.876761 6 7 8 9 10 6 C 0.000000 7 C 2.476610 0.000000 8 C 3.764676 2.983874 0.000000 9 H 3.781351 4.662438 2.710740 0.000000 10 H 3.425332 5.282526 4.448374 2.510270 0.000000 11 H 2.195909 4.503270 5.227306 4.317103 2.547100 12 H 1.094345 2.680395 4.662092 4.874265 4.308593 13 H 2.754865 1.079314 4.062833 5.597276 5.926630 14 H 4.627970 4.063152 1.080782 2.535641 4.613156 15 S 2.114912 3.610693 4.205755 3.580897 3.896761 16 O 2.852725 4.751764 5.596346 4.612113 4.307374 17 O 2.736425 3.953121 3.320863 2.104627 3.153811 18 H 3.478780 1.079490 2.755756 4.963823 5.953273 19 H 4.236892 2.762413 1.082235 3.790615 5.416865 11 12 13 14 15 11 H 0.000000 12 H 2.465912 0.000000 13 H 4.691027 2.506143 0.000000 14 H 5.858587 5.598563 5.142371 0.000000 15 S 3.445304 2.680184 3.980032 4.841356 0.000000 16 O 3.443774 3.052447 4.890170 6.203435 1.441034 17 O 3.796145 3.681147 4.664671 3.670687 1.584174 18 H 5.472464 3.759379 1.799052 3.783987 4.389333 19 H 5.896910 4.967303 3.788579 1.803963 4.817928 16 17 18 19 16 O 0.000000 17 O 2.704882 0.000000 18 H 5.638678 4.499321 0.000000 19 H 6.228233 4.173518 2.164102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5924075 0.9659507 0.8687074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6271029256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151072963914E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226120 0.000638950 -0.001121956 2 6 -0.000011933 0.001143538 -0.001070930 3 6 0.020094104 0.010419335 -0.020570568 4 6 0.002856371 0.001600016 0.001429141 5 6 0.000793741 -0.003041271 0.001100538 6 6 0.013849641 -0.001637112 -0.021384561 7 6 -0.000204845 0.000388575 0.001733361 8 6 -0.000514866 -0.001307766 0.001778026 9 1 0.000520780 0.000302298 -0.000400617 10 1 -0.002071833 -0.000074603 0.000629786 11 1 -0.001698248 0.000594584 0.001128757 12 1 0.000692652 -0.000264616 -0.000904114 13 1 0.000150232 0.000093268 -0.000154904 14 1 0.000230304 -0.000065611 -0.000157857 15 16 -0.013730884 0.015717968 0.020378005 16 8 -0.001270372 -0.004217293 0.002699623 17 8 -0.019197043 -0.019887520 0.013619311 18 1 -0.000311021 -0.000048845 0.000601470 19 1 -0.000402900 -0.000353894 0.000667489 ------------------------------------------------------------------- Cartesian Forces: Max 0.021384561 RMS 0.007794657 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= -0.0014218347 Current lowest Hessian eigenvalue = 0.0001626311 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010717 at pt 19 Maximum DWI gradient std dev = 0.004575571 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30306 NET REACTION COORDINATE UP TO THIS POINT = 2.12182 # 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 -1.103349 0.921949 0.373343 2 6 0 -1.612706 -0.364844 -0.170470 3 6 0 -0.586400 -1.475384 -0.084072 4 6 0 0.096823 -1.577155 1.222031 5 6 0 0.522709 -0.406862 1.750959 6 6 0 0.238084 0.819242 1.010440 7 6 0 -1.731838 2.091931 0.201994 8 6 0 -2.785664 -0.519423 -0.789380 9 1 0 -0.868998 -2.424121 -0.568455 10 1 0 0.327162 -2.551700 1.631221 11 1 0 1.148036 -0.349518 2.639899 12 1 0 0.610907 1.745467 1.461108 13 1 0 -1.360272 3.029548 0.586450 14 1 0 -3.125065 -1.457464 -1.205256 15 16 0 1.314034 0.404722 -0.723825 16 8 0 2.702784 0.471887 -0.338136 17 8 0 0.488566 -0.927601 -1.059940 18 1 0 -2.669337 2.195624 -0.323576 19 1 0 -3.498305 0.284318 -0.921061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486947 0.000000 3 C 2.494729 1.514618 0.000000 4 C 2.899345 2.516197 1.477517 0.000000 5 C 2.511499 2.872916 2.395663 1.353044 0.000000 6 C 1.488584 2.494399 2.672647 2.409864 1.460381 7 C 1.339111 2.487703 3.757606 4.224532 3.704895 8 C 2.501931 1.335206 2.499616 3.670599 4.172687 9 H 3.483976 2.225335 1.102084 2.203634 3.374294 10 H 3.961673 3.433878 2.221549 1.081771 2.157059 11 H 3.438406 3.939556 3.419921 2.149997 1.088364 12 H 2.190911 3.472738 3.767627 3.370646 2.173549 13 H 2.133869 3.486910 4.619837 4.873274 4.087862 14 H 3.498702 2.133502 2.775283 4.035668 4.811364 15 S 2.704634 3.076401 2.748770 3.032458 2.722025 16 O 3.898129 4.399055 3.830816 3.663841 3.144717 17 O 2.830076 2.350148 1.551753 2.404741 2.858931 18 H 2.135477 2.774150 4.227563 4.926906 4.611484 19 H 2.796046 2.130794 3.503754 4.580707 4.877087 6 7 8 9 10 6 C 0.000000 7 C 2.480709 0.000000 8 C 3.764894 2.985388 0.000000 9 H 3.773320 4.661847 2.711142 0.000000 10 H 3.428783 5.276882 4.436118 2.507120 0.000000 11 H 2.202079 4.494189 5.221380 4.320409 2.557512 12 H 1.095441 2.682138 4.661665 4.867721 4.309883 13 H 2.760427 1.079348 4.064461 5.596218 5.923622 14 H 4.626388 4.064436 1.080771 2.535701 4.600090 15 S 2.082588 3.602937 4.203078 3.576608 3.906480 16 O 2.830912 4.752069 5.595479 4.604079 4.320188 17 O 2.720418 3.954776 3.310649 2.079450 3.147395 18 H 3.482401 1.079759 2.757170 4.964195 5.944520 19 H 4.239982 2.765705 1.082219 3.791205 5.402901 11 12 13 14 15 11 H 0.000000 12 H 2.463131 0.000000 13 H 4.682558 2.509869 0.000000 14 H 5.854242 5.596941 5.143732 0.000000 15 S 3.451242 2.658180 3.969691 4.837883 0.000000 16 O 3.458416 3.038953 4.889265 6.199848 1.442877 17 O 3.802353 3.676404 4.667744 3.655161 1.602952 18 H 5.461892 3.761348 1.799229 3.785512 4.385747 19 H 5.888181 4.969438 3.792105 1.803851 4.817885 16 17 18 19 16 O 0.000000 17 O 2.717044 0.000000 18 H 5.641912 4.502124 0.000000 19 H 6.231252 4.169314 2.167319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5965424 0.9693400 0.8698347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8723408761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 0.000042 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195103210301E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-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=5.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.96D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000709633 0.000580372 -0.001576678 2 6 0.000311624 0.001028666 -0.001100969 3 6 0.016261531 0.008182745 -0.016537898 4 6 0.001893027 0.001346224 0.000862011 5 6 0.000590739 -0.001925706 0.000759952 6 6 0.013540824 -0.001969203 -0.020436434 7 6 -0.000030769 0.000332319 0.002088237 8 6 -0.000496445 -0.001456253 0.002040249 9 1 0.000368522 0.000237383 -0.000289091 10 1 -0.002032458 0.000004019 0.000580736 11 1 -0.001725783 0.000627685 0.001034665 12 1 0.000791151 -0.000239313 -0.001029763 13 1 0.000184312 0.000091942 -0.000166144 14 1 0.000244824 -0.000081975 -0.000138458 15 16 -0.013999208 0.016386120 0.020039997 16 8 -0.001739692 -0.004832489 0.002777154 17 8 -0.014113099 -0.017856952 0.009656495 18 1 -0.000341969 -0.000067546 0.000726958 19 1 -0.000416762 -0.000388039 0.000708983 ------------------------------------------------------------------- Cartesian Forces: Max 0.020436434 RMS 0.006960141 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 = 0.000009797 at pt 29 Maximum DWI gradient std dev = 0.005446215 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30289 NET REACTION COORDINATE UP TO THIS POINT = 2.42471 # 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 -1.102266 0.922541 0.371384 2 6 0 -1.612191 -0.363847 -0.171662 3 6 0 -0.571418 -1.468005 -0.099434 4 6 0 0.098281 -1.575592 1.222822 5 6 0 0.523061 -0.408521 1.751393 6 6 0 0.252127 0.817112 0.989372 7 6 0 -1.731746 2.092224 0.204449 8 6 0 -2.786163 -0.521064 -0.787041 9 1 0 -0.865396 -2.421827 -0.571475 10 1 0 0.302610 -2.552423 1.639027 11 1 0 1.127227 -0.341515 2.653176 12 1 0 0.621395 1.742707 1.447481 13 1 0 -1.357645 3.030702 0.584392 14 1 0 -3.121979 -1.458709 -1.206755 15 16 0 1.308418 0.411373 -0.716010 16 8 0 2.701203 0.467736 -0.335871 17 8 0 0.479588 -0.940843 -1.053910 18 1 0 -2.673948 2.194676 -0.313535 19 1 0 -3.503675 0.279367 -0.911962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486511 0.000000 3 C 2.493627 1.519075 0.000000 4 C 2.899469 2.517663 1.486079 0.000000 5 C 2.513530 2.873924 2.397071 1.349770 0.000000 6 C 1.492449 2.493661 2.661857 2.408983 1.468419 7 C 1.338757 2.487576 3.756851 4.223618 3.705524 8 C 2.502289 1.334772 2.504914 3.670367 4.172203 9 H 3.482798 2.225497 1.104094 2.205513 3.372971 10 H 3.956762 3.425628 2.227585 1.081284 2.158134 11 H 3.431479 3.935050 3.425089 2.151183 1.087529 12 H 2.191270 3.471038 3.758247 3.366783 2.174813 13 H 2.134230 3.487029 4.617806 4.872911 4.089890 14 H 3.498588 2.132980 2.780577 4.035664 4.810390 15 S 2.693532 3.070381 2.728738 3.028453 2.716079 16 O 3.895308 4.395891 3.809599 3.657856 3.141463 17 O 2.829474 2.342398 1.514443 2.394119 2.855692 18 H 2.134860 2.773715 4.228676 4.925501 4.611011 19 H 2.797752 2.130605 3.508795 4.579548 4.876603 6 7 8 9 10 6 C 0.000000 7 C 2.485511 0.000000 8 C 3.765310 2.987326 0.000000 9 H 3.765080 4.661466 2.710851 0.000000 10 H 3.431962 5.269664 4.421849 2.503521 0.000000 11 H 2.208271 4.482529 5.213631 4.323959 2.568385 12 H 1.096790 2.684132 4.661459 4.861078 4.311201 13 H 2.766832 1.079375 4.066513 5.595392 5.919458 14 H 4.624601 4.066125 1.080793 2.534431 4.585030 15 S 2.046632 3.593759 4.200009 3.573987 3.916878 16 O 2.806475 4.752046 5.593966 4.596271 4.332992 17 O 2.705022 3.958908 3.303417 2.057921 3.143313 18 H 3.486712 1.080069 2.758993 4.964825 5.933578 19 H 4.243853 2.769938 1.082182 3.791160 5.386500 11 12 13 14 15 11 H 0.000000 12 H 2.460396 0.000000 13 H 4.671863 2.514052 0.000000 14 H 5.848328 5.595256 5.145474 0.000000 15 S 3.457034 2.631567 3.957250 4.833887 0.000000 16 O 3.473714 3.021836 4.887732 6.195085 1.444829 17 O 3.810658 3.671308 4.672540 3.641818 1.621611 18 H 5.448171 3.763607 1.799407 3.787585 4.381940 19 H 5.877156 4.972378 3.796626 1.803747 4.817890 16 17 18 19 16 O 0.000000 17 O 2.726765 0.000000 18 H 5.645800 4.508261 0.000000 19 H 6.234410 4.168387 2.171399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6006676 0.9729415 0.8709570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1126677050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 0.000034 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232443512152E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=7.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.24D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001303326 0.000506682 -0.002040472 2 6 0.000656023 0.000833182 -0.001103313 3 6 0.011070808 0.005182006 -0.011403795 4 6 0.000724343 0.001140291 0.000497693 5 6 0.000239128 -0.000790190 0.000211445 6 6 0.012230156 -0.002058522 -0.018121960 7 6 0.000187847 0.000225022 0.002435213 8 6 -0.000452212 -0.001561291 0.002263205 9 1 0.000194310 0.000140168 -0.000161881 10 1 -0.001828367 0.000105542 0.000517509 11 1 -0.001624853 0.000621787 0.000825681 12 1 0.000826698 -0.000190472 -0.001065119 13 1 0.000215165 0.000078742 -0.000156243 14 1 0.000234419 -0.000100028 -0.000088173 15 16 -0.013383161 0.016269347 0.018171148 16 8 -0.002205499 -0.005384768 0.002764746 17 8 -0.007640440 -0.014535660 0.004906725 18 1 -0.000351050 -0.000081654 0.000841582 19 1 -0.000396641 -0.000400185 0.000706009 ------------------------------------------------------------------- Cartesian Forces: Max 0.018171148 RMS 0.005784169 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 = 0.000007795 at pt 33 Maximum DWI gradient std dev = 0.006711474 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30251 NET REACTION COORDINATE UP TO THIS POINT = 2.72721 # 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 -1.100104 0.923173 0.368316 2 6 0 -1.611077 -0.362916 -0.173169 3 6 0 -0.559635 -1.462823 -0.111862 4 6 0 0.098437 -1.573878 1.223463 5 6 0 0.522945 -0.409115 1.751113 6 6 0 0.267382 0.814562 0.966826 7 6 0 -1.731312 2.092422 0.207999 8 6 0 -2.786723 -0.523236 -0.783824 9 1 0 -0.863482 -2.420584 -0.573342 10 1 0 0.276171 -2.551916 1.647948 11 1 0 1.103995 -0.331900 2.666171 12 1 0 0.634388 1.740089 1.430735 13 1 0 -1.353873 3.031883 0.582239 14 1 0 -3.118526 -1.460598 -1.207525 15 16 0 1.301890 0.419485 -0.707533 16 8 0 2.698789 0.461978 -0.333057 17 8 0 0.474867 -0.953842 -1.050954 18 1 0 -2.679825 2.193357 -0.299360 19 1 0 -3.509865 0.273216 -0.900971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486043 0.000000 3 C 2.493122 1.522854 0.000000 4 C 2.898800 2.517827 1.492811 0.000000 5 C 2.514241 2.873856 2.398533 1.347329 0.000000 6 C 1.496673 2.492920 2.652170 2.408122 1.475738 7 C 1.338383 2.487655 3.756981 4.221482 3.704128 8 C 2.502840 1.334446 2.508840 3.668406 4.170472 9 H 3.481870 2.225541 1.105709 2.206969 3.372133 10 H 3.950675 3.416122 2.231955 1.080895 2.159430 11 H 3.422484 3.928668 3.429886 2.152919 1.086697 12 H 2.191928 3.469474 3.750193 3.363419 2.175808 13 H 2.134671 3.487328 4.616815 4.871695 4.090132 14 H 3.498523 2.132417 2.783596 4.033781 4.808271 15 S 2.679688 3.063180 2.713519 3.024986 2.708925 16 O 3.890529 4.391009 3.790926 3.650931 3.136378 17 O 2.831616 2.338988 1.486994 2.387283 2.854930 18 H 2.134168 2.773567 4.230604 4.922376 4.608148 19 H 2.800085 2.130670 3.512888 4.576551 4.874698 6 7 8 9 10 6 C 0.000000 7 C 2.490687 0.000000 8 C 3.765904 2.989862 0.000000 9 H 3.757278 4.661635 2.709813 0.000000 10 H 3.434701 5.260543 4.405720 2.500037 0.000000 11 H 2.214061 4.467540 5.203533 4.327587 2.578865 12 H 1.098411 2.686216 4.661643 4.855012 4.312402 13 H 2.773605 1.079400 4.069160 5.595109 5.913678 14 H 4.622610 4.068417 1.080862 2.531597 4.568223 15 S 2.007429 3.582908 4.196582 3.573911 3.928054 16 O 2.779524 4.751515 5.591484 4.588756 4.344769 17 O 2.691049 3.966348 3.300720 2.042211 3.142832 18 H 3.491465 1.080406 2.761523 4.966147 5.920095 19 H 4.248448 2.775351 1.082124 3.790414 5.367720 11 12 13 14 15 11 H 0.000000 12 H 2.457635 0.000000 13 H 4.658210 2.518304 0.000000 14 H 5.840305 5.593673 5.147780 0.000000 15 S 3.462025 2.600335 3.942234 4.829574 0.000000 16 O 3.488406 3.001047 4.885310 6.188873 1.446847 17 O 3.820947 3.666265 4.679489 3.632326 1.639492 18 H 5.430339 3.765991 1.799581 3.790595 4.378045 19 H 5.863307 4.976284 3.802428 1.803672 4.817862 16 17 18 19 16 O 0.000000 17 O 2.732353 0.000000 18 H 5.650513 4.519053 0.000000 19 H 6.237431 4.172080 2.176659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6046058 0.9767573 0.8720781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3357206882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000423 -0.000005 0.000279 Rot= 1.000000 0.000075 0.000017 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262055812109E-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=2.84D-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=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001824509 0.000422462 -0.002418282 2 6 0.000970622 0.000556944 -0.001112903 3 6 0.006261421 0.002377639 -0.006770718 4 6 -0.000482186 0.001005627 0.000397710 5 6 -0.000205792 0.000170072 -0.000400467 6 6 0.009890997 -0.001750107 -0.014487690 7 6 0.000410715 0.000088412 0.002721572 8 6 -0.000390199 -0.001594514 0.002419226 9 1 0.000059367 0.000045129 -0.000060333 10 1 -0.001485294 0.000202494 0.000452233 11 1 -0.001379766 0.000567221 0.000534175 12 1 0.000757603 -0.000119646 -0.000956212 13 1 0.000233508 0.000052347 -0.000114223 14 1 0.000190270 -0.000118374 -0.000001831 15 16 -0.011731446 0.015220352 0.014589781 16 8 -0.002541160 -0.005807341 0.002669907 17 8 -0.001722655 -0.010853171 0.000973151 18 1 -0.000323358 -0.000084440 0.000915812 19 1 -0.000337156 -0.000381107 0.000649093 ------------------------------------------------------------------- Cartesian Forces: Max 0.015220352 RMS 0.004570097 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 = 0.000005159 at pt 33 Maximum DWI gradient std dev = 0.007474943 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30205 NET REACTION COORDINATE UP TO THIS POINT = 3.02927 # 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 -1.096599 0.923826 0.363806 2 6 0 -1.609087 -0.362215 -0.175225 3 6 0 -0.551298 -1.460214 -0.121257 4 6 0 0.096622 -1.571839 1.224231 5 6 0 0.521991 -0.408405 1.749790 6 6 0 0.282548 0.812170 0.944551 7 6 0 -1.730397 2.092469 0.213074 8 6 0 -2.787340 -0.526093 -0.779393 9 1 0 -0.862890 -2.420656 -0.574318 10 1 0 0.249344 -2.549630 1.658218 11 1 0 1.080078 -0.320996 2.677223 12 1 0 0.648614 1.738119 1.412627 13 1 0 -1.348730 3.032828 0.580802 14 1 0 -3.115277 -1.463460 -1.206378 15 16 0 1.294731 0.429112 -0.699300 16 8 0 2.695343 0.453959 -0.329547 17 8 0 0.475317 -0.966229 -1.051087 18 1 0 -2.686863 2.191838 -0.280164 19 1 0 -3.516481 0.265953 -0.888193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485631 0.000000 3 C 2.493249 1.525593 0.000000 4 C 2.896973 2.516170 1.497531 0.000000 5 C 2.513091 2.872162 2.399806 1.345633 0.000000 6 C 1.500593 2.492261 2.644802 2.407548 1.481738 7 C 1.337963 2.488166 3.758139 4.217534 3.699882 8 C 2.503552 1.334224 2.511097 3.664059 4.166808 9 H 3.481416 2.225592 1.106707 2.208151 3.371724 10 H 3.943598 3.405887 2.234812 1.080622 2.160455 11 H 3.411658 3.920430 3.433759 2.154757 1.085925 12 H 2.192913 3.468414 3.744586 3.360953 2.176528 13 H 2.135075 3.487933 4.616948 4.868880 4.087568 14 H 3.498524 2.131813 2.784149 4.029380 4.804351 15 S 2.663343 3.054998 2.703981 3.023118 2.701223 16 O 3.883341 4.383842 3.774668 3.642998 3.129021 17 O 2.836397 2.340236 1.470558 2.384794 2.856266 18 H 2.133422 2.774130 4.233601 4.916935 4.602035 19 H 2.802879 2.130979 3.515701 4.571032 4.870624 6 7 8 9 10 6 C 0.000000 7 C 2.495230 0.000000 8 C 3.766582 2.993156 0.000000 9 H 3.751020 4.662708 2.708308 0.000000 10 H 3.436877 5.249467 4.388405 2.497582 0.000000 11 H 2.218620 4.449227 5.191068 4.330844 2.587527 12 H 1.100218 2.687785 4.662337 4.850567 4.313295 13 H 2.779335 1.079429 4.072548 5.595607 5.905802 14 H 4.620628 4.071532 1.080980 2.527641 4.550423 15 S 1.968120 3.570796 4.193106 3.576608 3.940004 16 O 2.751948 4.750403 5.587725 4.580867 4.353811 17 O 2.680006 3.977299 3.303402 2.033092 3.146197 18 H 3.495828 1.080733 2.765225 4.968752 5.904248 19 H 4.253226 2.781915 1.082045 3.789186 5.347257 11 12 13 14 15 11 H 0.000000 12 H 2.454652 0.000000 13 H 4.641360 2.521426 0.000000 14 H 5.829973 5.592510 5.150855 0.000000 15 S 3.465494 2.567333 3.925033 4.825674 0.000000 16 O 3.500043 2.978814 4.881990 6.181313 1.448809 17 O 3.831756 3.662433 4.688567 3.628184 1.655950 18 H 5.408357 3.767866 1.799757 3.795078 4.374468 19 H 5.846800 4.980870 3.809552 1.803629 4.817683 16 17 18 19 16 O 0.000000 17 O 2.732410 0.000000 18 H 5.656041 4.535095 0.000000 19 H 6.239727 4.180820 2.183346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6080336 0.9807018 0.8732208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5321908387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000442 -0.000007 0.000363 Rot= 1.000000 0.000084 -0.000010 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284549768146E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-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 0.001984257 0.000336319 -0.002549025 2 6 0.001210849 0.000259021 -0.001189672 3 6 0.003329177 0.000643122 -0.003890927 4 6 -0.001446946 0.000953925 0.000429714 5 6 -0.000640558 0.000787299 -0.000821245 6 6 0.006846979 -0.001022806 -0.010014355 7 6 0.000542309 -0.000018592 0.002859235 8 6 -0.000312376 -0.001550767 0.002480921 9 1 0.000018097 -0.000013022 -0.000026178 10 1 -0.001097437 0.000257050 0.000378161 11 1 -0.001026559 0.000461863 0.000252882 12 1 0.000571409 -0.000040278 -0.000699594 13 1 0.000224689 0.000017014 -0.000031958 14 1 0.000116294 -0.000134886 0.000107607 15 16 -0.009153624 0.013160580 0.009656107 16 8 -0.002624140 -0.006013909 0.002460412 17 8 0.001956909 -0.007684341 -0.000862384 18 1 -0.000249566 -0.000066930 0.000906247 19 1 -0.000249761 -0.000330664 0.000554051 ------------------------------------------------------------------- Cartesian Forces: Max 0.013160580 RMS 0.003449769 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 = 0.000003181 at pt 33 Maximum DWI gradient std dev = 0.007825108 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30196 NET REACTION COORDINATE UP TO THIS POINT = 3.33123 # 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 -1.092026 0.924481 0.357804 2 6 0 -1.605872 -0.361883 -0.178330 3 6 0 -0.544847 -1.459510 -0.129002 4 6 0 0.092336 -1.569188 1.225265 5 6 0 0.519775 -0.406303 1.747477 6 6 0 0.295656 0.810953 0.925136 7 6 0 -1.729060 2.092422 0.220103 8 6 0 -2.788015 -0.529847 -0.773325 9 1 0 -0.861938 -2.421734 -0.575644 10 1 0 0.223137 -2.545332 1.669554 11 1 0 1.057724 -0.309760 2.685098 12 1 0 0.661405 1.737473 1.396472 13 1 0 -1.342475 3.033132 0.581881 14 1 0 -3.113163 -1.467742 -1.201635 15 16 0 1.287554 0.439987 -0.692802 16 8 0 2.690793 0.442842 -0.325278 17 8 0 0.480634 -0.977956 -1.052908 18 1 0 -2.694458 2.190782 -0.256197 19 1 0 -3.523005 0.257783 -0.873592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485331 0.000000 3 C 2.493952 1.527414 0.000000 4 C 2.893715 2.512285 1.500690 0.000000 5 C 2.509996 2.868638 2.400800 1.344512 0.000000 6 C 1.503468 2.491785 2.640579 2.407590 1.485997 7 C 1.337483 2.489486 3.760380 4.211321 3.692392 8 C 2.504177 1.334051 2.512215 3.656639 4.160671 9 H 3.481583 2.225822 1.107208 2.209241 3.371644 10 H 3.935727 3.395203 2.236876 1.080444 2.160905 11 H 3.400158 3.911097 3.436469 2.156211 1.085285 12 H 2.194153 3.468118 3.742033 3.359636 2.176933 13 H 2.135262 3.489043 4.617943 4.863535 4.081213 14 H 3.498511 2.131197 2.783317 4.021860 4.798141 15 S 2.645923 3.046243 2.698825 3.023957 2.694560 16 O 3.874054 4.373844 3.758568 3.633790 3.119404 17 O 2.842997 2.344769 1.461886 2.385457 2.858404 18 H 2.132676 2.776181 4.238117 4.909005 4.592478 19 H 2.805438 2.131379 3.517519 4.562205 4.863650 6 7 8 9 10 6 C 0.000000 7 C 2.497741 0.000000 8 C 3.767166 2.997429 0.000000 9 H 3.747349 4.665053 2.707043 0.000000 10 H 3.438614 5.236483 4.369997 2.496713 0.000000 11 H 2.221309 4.428639 5.176759 4.333356 2.593386 12 H 1.101984 2.687779 4.663395 4.848588 4.313823 13 H 2.781973 1.079475 4.076885 5.596993 5.895205 14 H 4.619053 4.075764 1.081119 2.523882 4.531647 15 S 1.933702 3.558638 4.190147 3.580990 3.952953 16 O 2.726853 4.749069 5.582491 4.570599 4.358654 17 O 2.673401 3.991307 3.311048 2.028491 3.151948 18 H 3.498608 1.080986 2.770920 4.973477 5.886566 19 H 4.257181 2.789320 1.081955 3.788121 5.325282 11 12 13 14 15 11 H 0.000000 12 H 2.451283 0.000000 13 H 4.621623 2.521473 0.000000 14 H 5.817552 5.592041 5.155010 0.000000 15 S 3.467730 2.537833 3.907207 4.823345 0.000000 16 O 3.506521 2.959545 4.878503 6.172863 1.450572 17 O 3.840861 3.661378 4.699477 3.630067 1.670736 18 H 5.383568 3.768106 1.799941 3.801837 4.371765 19 H 5.828333 4.985174 3.817810 1.803613 4.817403 16 17 18 19 16 O 0.000000 17 O 2.726337 0.000000 18 H 5.662243 4.555970 0.000000 19 H 6.240688 4.193845 2.191838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6106257 0.9846375 0.8744276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7041367424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 -0.000045 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300965906184E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-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=9.06D-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=9.23D-07 Max=9.45D-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=8.31D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001613583 0.000280721 -0.002290335 2 6 0.001316864 0.000051146 -0.001336472 3 6 0.002105435 -0.000002415 -0.002520446 4 6 -0.001911152 0.000948290 0.000393075 5 6 -0.000965252 0.001027337 -0.000851698 6 6 0.003815343 -0.000146411 -0.005697042 7 6 0.000462205 -0.000041977 0.002768471 8 6 -0.000232685 -0.001454768 0.002421052 9 1 0.000053970 -0.000028861 -0.000050939 10 1 -0.000761749 0.000259590 0.000278468 11 1 -0.000664504 0.000323257 0.000072684 12 1 0.000326017 0.000023342 -0.000390049 13 1 0.000176349 -0.000016585 0.000084695 14 1 0.000036302 -0.000145573 0.000205695 15 16 -0.006114603 0.010272165 0.004553998 16 8 -0.002411339 -0.005916533 0.002069060 17 8 0.003461520 -0.005140274 -0.000945366 18 1 -0.000144357 -0.000026455 0.000780109 19 1 -0.000161946 -0.000265996 0.000455039 ------------------------------------------------------------------- Cartesian Forces: Max 0.010272165 RMS 0.002453872 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 = 0.000002013 at pt 33 Maximum DWI gradient std dev = 0.009023396 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 = 0.30169 NET REACTION COORDINATE UP TO THIS POINT = 3.63292 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087487 0.925228 0.350919 2 6 0 -1.601226 -0.361828 -0.183131 3 6 0 -0.538462 -1.459507 -0.136533 4 6 0 0.085695 -1.565615 1.226351 5 6 0 0.515879 -0.402883 1.744857 6 6 0 0.304804 0.811818 0.910847 7 6 0 -1.727942 2.092518 0.229297 8 6 0 -2.788830 -0.534786 -0.765260 9 1 0 -0.858539 -2.423018 -0.578896 10 1 0 0.198074 -2.539274 1.680707 11 1 0 1.038350 -0.299557 2.689962 12 1 0 0.669941 1.738675 1.385202 13 1 0 -1.336555 3.032374 0.588360 14 1 0 -3.113030 -1.473932 -1.191854 15 16 0 1.281281 0.451311 -0.689514 16 8 0 2.685405 0.427862 -0.320519 17 8 0 0.490204 -0.988526 -1.054731 18 1 0 -2.701575 2.191360 -0.230019 19 1 0 -3.529242 0.248733 -0.856723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485143 0.000000 3 C 2.495195 1.528574 0.000000 4 C 2.889124 2.506281 1.502758 0.000000 5 C 2.505540 2.863732 2.401607 1.343820 0.000000 6 C 1.504945 2.491422 2.639511 2.408265 1.488497 7 C 1.336989 2.491980 3.763718 4.203015 3.682212 8 C 2.504409 1.333864 2.512879 3.645822 4.152010 9 H 3.482488 2.226369 1.107469 2.210346 3.371913 10 H 3.927312 3.384175 2.238468 1.080315 2.160852 11 H 3.389750 3.902039 3.438153 2.156992 1.084839 12 H 2.195448 3.468426 3.742230 3.359302 2.177007 13 H 2.135059 3.490824 4.619461 4.855031 4.070625 14 H 3.498420 2.130692 2.782500 4.010980 4.789614 15 S 2.630240 3.037509 2.696011 3.027863 2.691031 16 O 3.864313 4.360928 3.740232 3.622879 3.108497 17 O 2.850863 2.350855 1.457074 2.387465 2.860302 18 H 2.132101 2.780599 4.244599 4.899464 4.580638 19 H 2.806815 2.131609 3.518739 4.549596 4.853435 6 7 8 9 10 6 C 0.000000 7 C 2.497351 0.000000 8 C 3.767393 3.002891 0.000000 9 H 3.746580 4.668951 2.706691 0.000000 10 H 3.440042 5.222032 4.349979 2.497148 0.000000 11 H 2.222272 4.407864 5.161511 4.335056 2.596342 12 H 1.103359 2.685361 4.664355 4.849084 4.314027 13 H 2.780095 1.079555 4.082403 5.599311 5.881459 14 H 4.618181 4.081385 1.081242 2.521748 4.511093 15 S 1.909090 3.548689 4.188547 3.585084 3.966721 16 O 2.707571 4.748789 5.575996 4.555635 4.358396 17 O 2.671911 4.007709 3.322912 2.025658 3.157970 18 H 3.499004 1.081066 2.779562 4.981062 5.868367 19 H 4.259258 2.797082 1.081886 3.787888 5.301360 11 12 13 14 15 11 H 0.000000 12 H 2.447961 0.000000 13 H 4.599855 2.516871 0.000000 14 H 5.803586 5.592221 5.160603 0.000000 15 S 3.470400 2.517040 3.892032 4.823782 0.000000 16 O 3.507838 2.947848 4.877058 6.164243 1.451989 17 O 3.846800 3.663769 4.712158 3.638367 1.682949 18 H 5.358917 3.765764 1.800091 3.811664 4.370589 19 H 5.808829 4.987915 3.826852 1.803641 4.817689 16 17 18 19 16 O 0.000000 17 O 2.713693 0.000000 18 H 5.669009 4.580314 0.000000 19 H 6.240307 4.210221 2.202632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6121751 0.9882105 0.8756288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8489591856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000432 0.000005 0.000633 Rot= 1.000000 0.000041 -0.000080 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312586547295E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000898619 0.000298291 -0.001698922 2 6 0.001196270 0.000006148 -0.001423742 3 6 0.001621791 -0.000010786 -0.001822888 4 6 -0.001811078 0.000916527 0.000233307 5 6 -0.001127662 0.000994571 -0.000563040 6 6 0.001607250 0.000447883 -0.002672923 7 6 0.000138014 -0.000003794 0.002446810 8 6 -0.000178280 -0.001324960 0.002215415 9 1 0.000099840 -0.000016074 -0.000084075 10 1 -0.000504603 0.000222095 0.000165540 11 1 -0.000398589 0.000196748 0.000013129 12 1 0.000127187 0.000051860 -0.000166609 13 1 0.000092515 -0.000036159 0.000198596 14 1 -0.000014524 -0.000143113 0.000253072 15 16 -0.003322034 0.007091515 0.000935227 16 8 -0.001934229 -0.005438258 0.001491736 17 8 0.003671060 -0.003057617 -0.000452572 18 1 -0.000060907 0.000017682 0.000558845 19 1 -0.000100641 -0.000212560 0.000373093 ------------------------------------------------------------------- Cartesian Forces: Max 0.007091515 RMS 0.001699256 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 = 0.000000949 at pt 33 Maximum DWI gradient std dev = 0.009968465 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30114 NET REACTION COORDINATE UP TO THIS POINT = 3.93406 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084453 0.926374 0.344372 2 6 0 -1.595696 -0.361604 -0.189620 3 6 0 -0.531483 -1.458926 -0.144283 4 6 0 0.077948 -1.561100 1.226973 5 6 0 0.510202 -0.398414 1.742863 6 6 0 0.309508 0.814656 0.901699 7 6 0 -1.728405 2.092953 0.240161 8 6 0 -2.789980 -0.540971 -0.755444 9 1 0 -0.852060 -2.423423 -0.584599 10 1 0 0.175593 -2.532276 1.689691 11 1 0 1.021385 -0.290992 2.693378 12 1 0 0.673614 1.741561 1.378584 13 1 0 -1.333834 3.030535 0.602077 14 1 0 -3.114619 -1.482086 -1.177559 15 16 0 1.276941 0.461621 -0.689463 16 8 0 2.680145 0.409400 -0.316080 17 8 0 0.502798 -0.996718 -1.055784 18 1 0 -2.707763 2.193955 -0.206082 19 1 0 -3.535677 0.238523 -0.837554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485061 0.000000 3 C 2.496842 1.529287 0.000000 4 C 2.884041 2.499322 1.504058 0.000000 5 C 2.500753 2.858435 2.402314 1.343437 0.000000 6 C 1.505398 2.490857 2.640175 2.409075 1.489757 7 C 1.336578 2.495430 3.767793 4.193902 3.671020 8 C 2.504300 1.333658 2.513357 3.632582 4.141625 9 H 3.483983 2.227128 1.107656 2.211404 3.372462 10 H 3.919166 3.373587 2.239531 1.080196 2.160591 11 H 3.381474 3.894326 3.439156 2.157219 1.084586 12 H 2.196571 3.468765 3.743595 3.359371 2.176901 13 H 2.134501 3.493131 4.621264 4.844248 4.057038 14 H 3.498361 2.130407 2.782227 3.997563 4.779387 15 S 2.619350 3.029783 2.693719 3.033432 2.691423 16 O 3.856897 4.346637 3.719505 3.610445 3.098462 17 O 2.859735 2.357389 1.454032 2.389562 2.861896 18 H 2.131876 2.787086 4.252477 4.890223 4.568814 19 H 2.806883 2.131549 3.519537 4.534226 4.840804 6 7 8 9 10 6 C 0.000000 7 C 2.494948 0.000000 8 C 3.767051 3.009273 0.000000 9 H 3.747463 4.673955 2.707091 0.000000 10 H 3.441049 5.207599 4.328811 2.498062 0.000000 11 H 2.222463 4.388942 5.146199 4.336150 2.597326 12 H 1.104149 2.681264 4.664816 4.850656 4.313988 13 H 2.774971 1.079690 4.088873 5.602318 5.865675 14 H 4.617682 4.088083 1.081328 2.521287 4.488822 15 S 1.895351 3.543664 4.189199 3.587077 3.979542 16 O 2.695762 4.751744 5.569426 4.535798 4.353086 17 O 2.673981 4.025395 3.337708 2.023152 3.162694 18 H 3.497652 1.080960 2.790767 4.990700 5.851919 19 H 4.259388 2.804748 1.081859 3.788370 5.276156 11 12 13 14 15 11 H 0.000000 12 H 2.445588 0.000000 13 H 4.577460 2.508837 0.000000 14 H 5.788730 5.592538 5.167403 0.000000 15 S 3.474961 2.505807 3.883754 4.827219 0.000000 16 O 3.506975 2.944946 4.881125 6.156230 1.452970 17 O 3.850091 3.667900 4.726572 3.651865 1.691224 18 H 5.337450 3.761587 1.800186 3.823949 4.371786 19 H 5.789187 4.988840 3.836142 1.803715 4.820062 16 17 18 19 16 O 0.000000 17 O 2.695398 0.000000 18 H 5.676820 4.605441 0.000000 19 H 6.239999 4.228797 2.215382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6130699 0.9908545 0.8765534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9570866847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000443 0.000010 0.000738 Rot= 1.000000 -0.000001 -0.000102 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320910543068E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277120 0.000363859 -0.001094256 2 6 0.000858167 0.000074128 -0.001300804 3 6 0.001281480 0.000185924 -0.001362251 4 6 -0.001362116 0.000823786 0.000031468 5 6 -0.001122253 0.000870222 -0.000258641 6 6 0.000501135 0.000613648 -0.001256810 7 6 -0.000281173 0.000012060 0.002007263 8 6 -0.000148903 -0.001159071 0.001891231 9 1 0.000110217 0.000006186 -0.000091154 10 1 -0.000316331 0.000164194 0.000075791 11 1 -0.000262589 0.000123313 0.000014133 12 1 0.000030011 0.000054044 -0.000075148 13 1 0.000002126 -0.000043640 0.000247467 14 1 -0.000020756 -0.000125183 0.000239759 15 16 -0.001279814 0.004361005 -0.000456887 16 8 -0.001296893 -0.004626462 0.000893533 17 8 0.003145709 -0.001549075 -0.000155712 18 1 -0.000045220 0.000032814 0.000345530 19 1 -0.000069918 -0.000181753 0.000305490 ------------------------------------------------------------------- Cartesian Forces: Max 0.004626462 RMS 0.001191756 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 = 0.000000323 at pt 26 Maximum DWI gradient std dev = 0.010264707 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 = 0.30157 NET REACTION COORDINATE UP TO THIS POINT = 4.23562 # 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 -1.083415 0.928251 0.338695 2 6 0 -1.590329 -0.360783 -0.196886 3 6 0 -0.524233 -1.457028 -0.152235 4 6 0 0.070612 -1.555792 1.226647 5 6 0 0.503009 -0.393006 1.741642 6 6 0 0.311165 0.818734 0.895210 7 6 0 -1.731807 2.093484 0.252031 8 6 0 -2.791651 -0.548251 -0.744441 9 1 0 -0.843803 -2.422321 -0.591966 10 1 0 0.156885 -2.524987 1.695489 11 1 0 1.004509 -0.282932 2.696834 12 1 0 0.674244 1.745681 1.373642 13 1 0 -1.336614 3.028103 0.621343 14 1 0 -3.116583 -1.491892 -1.160795 15 16 0 1.275154 0.469941 -0.690906 16 8 0 2.676296 0.388575 -0.312551 17 8 0 0.516328 -1.001966 -1.056579 18 1 0 -2.714652 2.196883 -0.185558 19 1 0 -3.543203 0.226594 -0.816559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485066 0.000000 3 C 2.498650 1.529807 0.000000 4 C 2.879358 2.492633 1.504961 0.000000 5 C 2.496141 2.853243 2.402943 1.343227 0.000000 6 C 1.505508 2.489903 2.640857 2.409583 1.490492 7 C 1.336298 2.498994 3.771976 4.185189 3.660051 8 C 2.504259 1.333467 2.513518 3.618408 4.130314 9 H 3.485668 2.227853 1.107827 2.212325 3.373092 10 H 3.912043 3.364167 2.240210 1.080090 2.160387 11 H 3.374494 3.887527 3.439876 2.157264 1.084441 12 H 2.197423 3.468723 3.744595 3.359420 2.176862 13 H 2.133864 3.495486 4.623287 4.833091 4.042681 14 H 3.498476 2.130253 2.781850 3.982734 4.767927 15 S 2.613996 3.024096 2.690942 3.038342 2.694100 16 O 3.853673 4.333475 3.698018 3.597121 3.090915 17 O 2.869094 2.363936 1.451788 2.391339 2.863747 18 H 2.131948 2.793902 4.260295 4.882068 4.557956 19 H 2.806687 2.131366 3.519956 4.517881 4.827020 6 7 8 9 10 6 C 0.000000 7 C 2.492469 0.000000 8 C 3.766241 3.015791 0.000000 9 H 3.748344 4.679037 2.707305 0.000000 10 H 3.441616 5.194324 4.307506 2.498873 0.000000 11 H 2.222667 4.371709 5.130653 4.336987 2.597685 12 H 1.104515 2.677323 4.664850 4.851837 4.313914 13 H 2.769745 1.079852 4.095462 5.605542 5.849883 14 H 4.616883 4.094949 1.081383 2.520871 4.465560 15 S 1.888569 3.544974 4.192671 3.586774 3.989361 16 O 2.690273 4.759920 5.564406 4.513348 4.343789 17 O 2.677035 4.043313 3.353508 2.020701 3.165860 18 H 3.496130 1.080815 2.802506 5.000229 5.837818 19 H 4.258748 2.812173 1.081857 3.788661 5.250926 11 12 13 14 15 11 H 0.000000 12 H 2.444420 0.000000 13 H 4.555379 2.500821 0.000000 14 H 5.772892 5.592461 5.174424 0.000000 15 S 3.480927 2.500193 3.884266 4.832902 0.000000 16 O 3.507448 2.948423 4.893129 6.149237 1.453606 17 O 3.852718 3.671576 4.742390 3.667278 1.695890 18 H 5.318818 3.757566 1.800279 3.836626 4.376786 19 H 5.769336 4.989134 3.845133 1.803801 4.826134 16 17 18 19 16 O 0.000000 17 O 2.674442 0.000000 18 H 5.687568 4.629314 0.000000 19 H 6.241989 4.248147 2.228609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6143188 0.9922255 0.8768806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0272180553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000496 0.000007 0.000770 Rot= 1.000000 -0.000026 -0.000111 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326970188810E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.51D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062919 0.000405404 -0.000693546 2 6 0.000461786 0.000133709 -0.001003630 3 6 0.000925814 0.000316140 -0.001008405 4 6 -0.000867636 0.000702412 -0.000130020 5 6 -0.000980119 0.000756762 -0.000117466 6 6 0.000088581 0.000576902 -0.000746122 7 6 -0.000611108 -0.000044726 0.001563458 8 6 -0.000123711 -0.000953634 0.001520395 9 1 0.000089440 0.000021022 -0.000076226 10 1 -0.000185050 0.000113053 0.000021898 11 1 -0.000199202 0.000091260 0.000013104 12 1 -0.000001914 0.000050891 -0.000051831 13 1 -0.000064132 -0.000048750 0.000217203 14 1 -0.000006923 -0.000100476 0.000194613 15 16 0.000072088 0.002412234 -0.000492203 16 8 -0.000661343 -0.003661715 0.000476722 17 8 0.002238718 -0.000622709 -0.000147485 18 1 -0.000063405 0.000013129 0.000218682 19 1 -0.000048965 -0.000160908 0.000240859 ------------------------------------------------------------------- Cartesian Forces: Max 0.003661715 RMS 0.000832889 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 = 0.012473316 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 = 0.30200 NET REACTION COORDINATE UP TO THIS POINT = 4.53762 # 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 -1.084051 0.930867 0.333606 2 6 0 -1.586008 -0.359395 -0.203839 3 6 0 -0.517425 -1.453856 -0.160243 4 6 0 0.064566 -1.549696 1.225101 5 6 0 0.494900 -0.386488 1.740558 6 6 0 0.311232 0.823790 0.889208 7 6 0 -1.738923 2.093460 0.264508 8 6 0 -2.793996 -0.556359 -0.732695 9 1 0 -0.835426 -2.419881 -0.599891 10 1 0 0.142413 -2.517404 1.698275 11 1 0 0.986754 -0.274076 2.700353 12 1 0 0.673289 1.751067 1.368140 13 1 0 -1.345572 3.025487 0.642570 14 1 0 -3.118175 -1.502941 -1.143035 15 16 0 1.276391 0.475988 -0.692242 16 8 0 2.674885 0.366374 -0.309592 17 8 0 0.528478 -1.004244 -1.058132 18 1 0 -2.724656 2.197577 -0.166128 19 1 0 -3.552093 0.212950 -0.794690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485121 0.000000 3 C 2.500371 1.530234 0.000000 4 C 2.875287 2.486580 1.505681 0.000000 5 C 2.491591 2.848086 2.403564 1.343107 0.000000 6 C 1.505647 2.488814 2.641153 2.409793 1.491075 7 C 1.336134 2.501845 3.775701 4.177067 3.649498 8 C 2.504546 1.333311 2.513161 3.604311 4.118577 9 H 3.487226 2.228415 1.107981 2.213099 3.373746 10 H 3.906035 3.355962 2.240671 1.080006 2.160286 11 H 3.367731 3.880814 3.440559 2.157315 1.084326 12 H 2.198006 3.468369 3.745034 3.359470 2.177076 13 H 2.133374 3.497377 4.625457 4.822876 4.029205 14 H 3.498793 2.130099 2.780682 3.967379 4.755617 15 S 2.613612 3.021544 2.687954 3.041072 2.696871 16 O 3.855121 4.323555 3.677823 3.583346 3.085814 17 O 2.877819 2.369957 1.449920 2.392882 2.866255 18 H 2.132105 2.799294 4.266716 4.874149 4.547350 19 H 2.807078 2.131238 3.519940 4.501855 4.813000 6 7 8 9 10 6 C 0.000000 7 C 2.491073 0.000000 8 C 3.765345 3.021446 0.000000 9 H 3.748819 4.683347 2.706722 0.000000 10 H 3.441899 5.182198 4.286934 2.499450 0.000000 11 H 2.223036 4.355213 5.114643 4.337792 2.597998 12 H 1.104673 2.674696 4.664738 4.852440 4.314007 13 H 2.766460 1.079968 4.101086 5.608564 5.835431 14 H 4.615682 4.100928 1.081429 2.519271 4.442253 15 S 1.885069 3.552985 4.199456 3.585298 3.995107 16 O 2.689462 4.774319 5.562293 4.491077 4.331410 17 O 2.679746 4.060327 3.368285 2.018477 3.168040 18 H 3.495374 1.080721 2.812468 5.007820 5.824700 19 H 4.258394 2.818830 1.081846 3.788142 5.226765 11 12 13 14 15 11 H 0.000000 12 H 2.444229 0.000000 13 H 4.534461 2.495275 0.000000 14 H 5.756057 5.591937 5.180460 0.000000 15 S 3.486573 2.496945 3.893117 4.840619 0.000000 16 O 3.509947 2.956103 4.913407 6.143982 1.454036 17 O 3.856083 3.674168 4.758486 3.681574 1.698334 18 H 5.300976 3.754914 1.800361 3.847472 4.387373 19 H 5.749231 4.989738 3.852898 1.803859 4.836729 16 17 18 19 16 O 0.000000 17 O 2.654424 0.000000 18 H 5.703414 4.650830 0.000000 19 H 6.247728 4.266383 2.240199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168682 0.9921802 0.8763653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0617443021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000585 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331340775606E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207367 0.000388693 -0.000461635 2 6 0.000132191 0.000127361 -0.000673807 3 6 0.000583148 0.000328101 -0.000708870 4 6 -0.000476635 0.000584260 -0.000208182 5 6 -0.000738373 0.000651271 -0.000108112 6 6 -0.000032422 0.000499503 -0.000556136 7 6 -0.000757388 -0.000156628 0.001160784 8 6 -0.000104835 -0.000725056 0.001157764 9 1 0.000060607 0.000023704 -0.000054549 10 1 -0.000098141 0.000077545 -0.000002962 11 1 -0.000149373 0.000073418 -0.000001010 12 1 -0.000010981 0.000047092 -0.000047098 13 1 -0.000092667 -0.000048312 0.000154151 14 1 0.000002276 -0.000073970 0.000146437 15 16 0.000886282 0.001161601 -0.000198872 16 8 -0.000190864 -0.002723251 0.000324734 17 8 0.001296957 -0.000081101 -0.000256782 18 1 -0.000074916 -0.000019139 0.000156873 19 1 -0.000027500 -0.000135090 0.000177271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002723251 RMS 0.000584977 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 = 0.017207967 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30181 NET REACTION COORDINATE UP TO THIS POINT = 4.83943 # 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 -1.085958 0.933771 0.328851 2 6 0 -1.583389 -0.357901 -0.209610 3 6 0 -0.511791 -1.449870 -0.167845 4 6 0 0.060348 -1.542845 1.222413 5 6 0 0.487151 -0.378813 1.738787 6 6 0 0.310581 0.829744 0.882568 7 6 0 -1.749566 2.092202 0.277054 8 6 0 -2.797189 -0.564759 -0.720777 9 1 0 -0.827923 -2.416715 -0.607337 10 1 0 0.132519 -2.509360 1.698785 11 1 0 0.969897 -0.263940 2.702778 12 1 0 0.671330 1.757847 1.361024 13 1 0 -1.359856 3.022718 0.662652 14 1 0 -3.119807 -1.514447 -1.125227 15 16 0 1.280856 0.479732 -0.692932 16 8 0 2.676145 0.343855 -0.305784 17 8 0 0.537219 -1.003390 -1.061241 18 1 0 -2.738712 2.194359 -0.146095 19 1 0 -3.561835 0.198685 -0.773460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485192 0.000000 3 C 2.501623 1.530511 0.000000 4 C 2.871602 2.481260 1.506255 0.000000 5 C 2.487060 2.843206 2.404224 1.343046 0.000000 6 C 1.505903 2.488066 2.641269 2.409832 1.491609 7 C 1.336047 2.503490 3.778399 4.169300 3.639434 8 C 2.505119 1.333189 2.512408 3.591400 4.107422 9 H 3.488379 2.228819 1.108098 2.213743 3.374427 10 H 3.900840 3.348893 2.240973 1.079949 2.160230 11 H 3.361039 3.874287 3.441265 2.157396 1.084213 12 H 2.198305 3.468002 3.745219 3.359624 2.177600 13 H 2.133107 3.498485 4.627417 4.814009 4.017451 14 H 3.499237 2.129914 2.778938 3.952924 4.743668 15 S 2.617633 3.023099 2.685641 3.041217 2.698208 16 O 3.860593 4.318025 3.660521 3.568952 3.081269 17 O 2.884381 2.374639 1.448422 2.394471 2.869279 18 H 2.132193 2.802291 4.270837 4.865618 4.536538 19 H 2.808097 2.131189 3.519556 4.487388 4.799914 6 7 8 9 10 6 C 0.000000 7 C 2.490914 0.000000 8 C 3.764782 3.025330 0.000000 9 H 3.749067 4.686354 2.705664 0.000000 10 H 3.442024 5.170874 4.268365 2.499846 0.000000 11 H 2.223513 4.339473 5.099230 4.338601 2.598290 12 H 1.104733 2.673485 4.664656 4.852749 4.314331 13 H 2.765476 1.080009 4.104850 5.610995 5.822769 14 H 4.614545 4.105103 1.081467 2.516949 4.420692 15 S 1.883120 3.567127 4.209773 3.583808 3.996706 16 O 2.691498 4.794094 5.563738 4.471037 4.316152 17 O 2.681443 4.074692 3.380324 2.016713 3.170090 18 H 3.495498 1.080694 2.818937 5.012570 5.811412 19 H 4.258670 2.823704 1.081807 3.787109 5.205166 11 12 13 14 15 11 H 0.000000 12 H 2.444804 0.000000 13 H 4.515749 2.492658 0.000000 14 H 5.739605 5.591250 5.184574 0.000000 15 S 3.490070 2.494762 3.908676 4.850718 0.000000 16 O 3.511715 2.965958 4.939988 6.141484 1.454364 17 O 3.860290 3.675566 4.772866 3.693117 1.699499 18 H 5.283284 3.753710 1.800415 3.854759 4.404078 19 H 5.730170 4.990661 3.858276 1.803871 4.851508 16 17 18 19 16 O 0.000000 17 O 2.638330 0.000000 18 H 5.724555 4.668491 0.000000 19 H 6.257171 4.281361 2.248073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212865 0.9907503 0.8749689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0680339157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000656 -0.000008 0.000693 Rot= 1.000000 -0.000020 -0.000125 -0.000138 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334476412282E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 -0.000254671 0.000328535 -0.000315381 2 6 -0.000074723 0.000077181 -0.000403115 3 6 0.000319021 0.000276943 -0.000463211 4 6 -0.000204386 0.000472178 -0.000211367 5 6 -0.000454720 0.000538738 -0.000147475 6 6 -0.000053192 0.000411461 -0.000463793 7 6 -0.000719070 -0.000254078 0.000817650 8 6 -0.000100941 -0.000511147 0.000837662 9 1 0.000038241 0.000019543 -0.000035083 10 1 -0.000043635 0.000053720 -0.000009773 11 1 -0.000096558 0.000058897 -0.000015605 12 1 -0.000012882 0.000041010 -0.000045691 13 1 -0.000089891 -0.000041929 0.000097737 14 1 0.000002810 -0.000049061 0.000105492 15 16 0.001213136 0.000447745 -0.000025082 16 8 0.000031062 -0.001939830 0.000384423 17 8 0.000577518 0.000214404 -0.000349241 18 1 -0.000064887 -0.000042123 0.000119926 19 1 -0.000012231 -0.000102186 0.000121926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939830 RMS 0.000428537 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 = 0.023006058 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30162 NET REACTION COORDINATE UP TO THIS POINT = 5.14104 # 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 -1.088775 0.936391 0.324449 2 6 0 -1.582688 -0.356813 -0.213735 3 6 0 -0.507629 -1.445590 -0.174536 4 6 0 0.058450 -1.535502 1.218874 5 6 0 0.481351 -0.370294 1.735756 6 6 0 0.309664 0.836301 0.874923 7 6 0 -1.762367 2.089599 0.288876 8 6 0 -2.801252 -0.572823 -0.709313 9 1 0 -0.821547 -2.413451 -0.613550 10 1 0 0.127557 -2.500963 1.697764 11 1 0 0.956926 -0.252764 2.702858 12 1 0 0.668715 1.765790 1.352009 13 1 0 -1.377120 3.019741 0.679785 14 1 0 -3.122130 -1.525443 -1.108270 15 16 0 1.287873 0.481472 -0.693251 16 8 0 2.679059 0.321964 -0.299219 17 8 0 0.541667 -0.999566 -1.066183 18 1 0 -2.755536 2.187522 -0.125816 19 1 0 -3.571685 0.185210 -0.754123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485250 0.000000 3 C 2.502110 1.530596 0.000000 4 C 2.868166 2.476895 1.506692 0.000000 5 C 2.482843 2.839182 2.404903 1.343027 0.000000 6 C 1.506211 2.487910 2.641280 2.409743 1.492107 7 C 1.335994 2.503964 3.779773 4.161926 3.630263 8 C 2.505787 1.333100 2.511656 3.580859 4.098154 9 H 3.488939 2.229114 1.108166 2.214265 3.375095 10 H 3.896262 3.343074 2.241155 1.079919 2.160176 11 H 3.354969 3.868718 3.441969 2.157518 1.084099 12 H 2.198308 3.467826 3.745276 3.359863 2.178353 13 H 2.133015 3.498822 4.628722 4.806425 4.007659 14 H 3.499691 2.129734 2.777381 3.941039 4.733701 15 S 2.625095 3.028660 2.684486 3.039061 2.697417 16 O 3.868211 4.316311 3.646201 3.552799 3.074128 17 O 2.887928 2.377537 1.447410 2.396291 2.872365 18 H 2.132172 2.803024 4.272583 4.856709 4.526070 19 H 2.809347 2.131177 3.519072 4.475650 4.789069 6 7 8 9 10 6 C 0.000000 7 C 2.491489 0.000000 8 C 3.764736 3.027236 0.000000 9 H 3.749144 4.687960 2.704869 0.000000 10 H 3.442029 5.160430 4.253195 2.500125 0.000000 11 H 2.224041 4.325336 5.086183 4.339366 2.598551 12 H 1.104753 2.673063 4.664637 4.852871 4.314809 13 H 2.765995 1.079995 4.106612 5.612571 5.811928 14 H 4.613903 4.107250 1.081487 2.515151 4.402945 15 S 1.882012 3.585333 4.222883 3.582818 3.994772 16 O 2.693917 4.816291 5.568001 4.453711 4.297327 17 O 2.681814 4.085058 3.388890 2.015514 3.172551 18 H 3.496102 1.080714 2.821713 5.014693 5.798238 19 H 4.259411 2.826336 1.081752 3.786299 5.187645 11 12 13 14 15 11 H 0.000000 12 H 2.445898 0.000000 13 H 4.499987 2.491931 0.000000 14 H 5.725653 5.590679 5.186607 0.000000 15 S 3.490299 2.493175 3.928133 4.862928 0.000000 16 O 3.508350 2.975344 4.968807 6.141764 1.454683 17 O 3.864689 3.675730 4.783825 3.701584 1.699816 18 H 5.266761 3.753308 1.800448 3.858201 4.425127 19 H 5.714093 4.991495 3.860929 1.803844 4.868961 16 17 18 19 16 O 0.000000 17 O 2.627379 0.000000 18 H 5.748496 4.681172 0.000000 19 H 6.268767 4.291939 2.251694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275131 0.9883617 0.8729742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0631477760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000650 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336755332423E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 -0.000248347 0.000256140 -0.000212504 2 6 -0.000154395 0.000027322 -0.000215469 3 6 0.000159215 0.000211587 -0.000291080 4 6 -0.000026306 0.000363887 -0.000185068 5 6 -0.000211386 0.000421698 -0.000177092 6 6 -0.000048218 0.000324444 -0.000389507 7 6 -0.000571011 -0.000277522 0.000541440 8 6 -0.000098098 -0.000345488 0.000584914 9 1 0.000024155 0.000014409 -0.000020913 10 1 -0.000010417 0.000036993 -0.000009956 11 1 -0.000049111 0.000045630 -0.000020515 12 1 -0.000012196 0.000032625 -0.000042520 13 1 -0.000071328 -0.000032589 0.000057715 14 1 0.000000435 -0.000030584 0.000073452 15 16 0.001161108 0.000098624 0.000013825 16 8 0.000043368 -0.001357608 0.000498292 17 8 0.000158424 0.000328800 -0.000376573 18 1 -0.000039991 -0.000048045 0.000090944 19 1 -0.000005902 -0.000070323 0.000080616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357608 RMS 0.000325058 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 = 0.027905050 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30182 NET REACTION COORDINATE UP TO THIS POINT = 5.44286 # 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 -1.092149 0.938518 0.320494 2 6 0 -1.583491 -0.356313 -0.216225 3 6 0 -0.504642 -1.441369 -0.180239 4 6 0 0.059166 -1.528077 1.214650 5 6 0 0.478311 -0.361452 1.731416 6 6 0 0.308621 0.843112 0.866556 7 6 0 -1.775557 2.086242 0.299201 8 6 0 -2.805882 -0.580286 -0.698529 9 1 0 -0.816137 -2.410418 -0.618405 10 1 0 0.127712 -2.492615 1.695459 11 1 0 0.949384 -0.241190 2.700271 12 1 0 0.665728 1.774404 1.341594 13 1 0 -1.394671 3.016804 0.693267 14 1 0 -3.125165 -1.535489 -1.092564 15 16 0 1.296093 0.481816 -0.693558 16 8 0 2.682006 0.301036 -0.288893 17 8 0 0.542376 -0.993520 -1.072777 18 1 0 -2.772898 2.178819 -0.106684 19 1 0 -3.581144 0.173094 -0.736854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485285 0.000000 3 C 2.501952 1.530542 0.000000 4 C 2.865159 2.473612 1.507022 0.000000 5 C 2.479308 2.836258 2.405585 1.343035 0.000000 6 C 1.506467 2.488197 2.641218 2.409551 1.492566 7 C 1.335952 2.503723 3.780096 4.155425 3.622481 8 C 2.506402 1.333049 2.511134 3.573103 4.091264 9 H 3.488995 2.229334 1.108185 2.214671 3.375724 10 H 3.892463 3.338643 2.241257 1.079911 2.160108 11 H 3.350062 3.864539 3.442668 2.157693 1.083999 12 H 2.198064 3.467815 3.745256 3.360122 2.179213 13 H 2.133014 3.498677 4.629305 4.800149 3.999804 14 H 3.500086 2.129597 2.776389 3.932335 4.726337 15 S 2.634498 3.036826 2.684173 3.034949 2.694507 16 O 3.875821 4.316464 3.633525 3.533495 3.062158 17 O 2.888884 2.378871 1.446872 2.398242 2.875258 18 H 2.132075 2.802424 4.272723 4.848463 4.516852 19 H 2.810508 2.131183 3.518690 4.467014 4.780928 6 7 8 9 10 6 C 0.000000 7 C 2.492200 0.000000 8 C 3.765061 3.027773 0.000000 9 H 3.749086 4.688543 2.704605 0.000000 10 H 3.441930 5.151495 4.241952 2.500314 0.000000 11 H 2.224590 4.313628 5.076303 4.340072 2.598790 12 H 1.104758 2.672769 4.664627 4.852861 4.315337 13 H 2.766978 1.079957 4.107026 5.613370 5.803079 14 H 4.613760 4.107967 1.081490 2.514346 4.389803 15 S 1.881380 3.604828 4.237250 3.582204 3.989957 16 O 2.694785 4.837632 5.573279 4.438194 4.273939 17 O 2.681207 4.091463 3.394357 2.014848 3.175273 18 H 3.496722 1.080741 2.822061 5.015164 5.786498 19 H 4.260296 2.827312 1.081703 3.786004 5.174724 11 12 13 14 15 11 H 0.000000 12 H 2.447261 0.000000 13 H 4.487447 2.491812 0.000000 14 H 5.715135 5.590294 5.187212 0.000000 15 S 3.487266 2.491985 3.948374 4.876090 0.000000 16 O 3.497298 2.982395 4.995931 6.143448 1.455057 17 O 3.868792 3.675025 4.791008 3.707423 1.699563 18 H 5.252697 3.753026 1.800457 3.859034 4.447576 19 H 5.701855 4.992000 3.861683 1.803803 4.887190 16 17 18 19 16 O 0.000000 17 O 2.620757 0.000000 18 H 5.771936 4.689149 0.000000 19 H 6.280453 4.298518 2.252401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6349210 0.9857117 0.8708235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0660715077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 -0.000144 -0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338426132458E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207275 0.000186622 -0.000138200 2 6 -0.000153494 -0.000002644 -0.000101865 3 6 0.000081078 0.000153358 -0.000186082 4 6 0.000072531 0.000263082 -0.000155801 5 6 -0.000059711 0.000306607 -0.000172015 6 6 -0.000039706 0.000243491 -0.000304215 7 6 -0.000397853 -0.000231793 0.000326492 8 6 -0.000080478 -0.000231383 0.000405499 9 1 0.000015847 0.000010739 -0.000012260 10 1 0.000007837 0.000024746 -0.000009591 11 1 -0.000017797 0.000033029 -0.000018133 12 1 -0.000010659 0.000023314 -0.000035562 13 1 -0.000049718 -0.000022282 0.000030967 14 1 -0.000000584 -0.000018901 0.000050406 15 16 0.000929374 -0.000040447 0.000020757 16 8 -0.000043399 -0.000939000 0.000523889 17 8 -0.000026860 0.000329302 -0.000341952 18 1 -0.000016084 -0.000041167 0.000064461 19 1 -0.000003049 -0.000046674 0.000053207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939000 RMS 0.000243900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032136006 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30225 NET REACTION COORDINATE UP TO THIS POINT = 5.74511 # 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 -1.095758 0.940261 0.316949 2 6 0 -1.585153 -0.356323 -0.217358 3 6 0 -0.502279 -1.437321 -0.185306 4 6 0 0.062290 -1.520953 1.209741 5 6 0 0.477671 -0.352801 1.726159 6 6 0 0.307421 0.849901 0.858092 7 6 0 -1.787901 2.082861 0.307370 8 6 0 -2.810748 -0.587348 -0.688004 9 1 0 -0.811316 -2.407612 -0.622420 10 1 0 0.132475 -2.484780 1.691758 11 1 0 0.946511 -0.229947 2.695684 12 1 0 0.662468 1.783168 1.330784 13 1 0 -1.410821 3.014320 0.702852 14 1 0 -3.128593 -1.544847 -1.077589 15 16 0 1.304420 0.481465 -0.693850 16 8 0 2.683924 0.280842 -0.275318 17 8 0 0.540549 -0.985975 -1.080655 18 1 0 -2.789101 2.169911 -0.090195 19 1 0 -3.590167 0.161945 -0.720696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485302 0.000000 3 C 2.501474 1.530425 0.000000 4 C 2.862818 2.471244 1.507279 0.000000 5 C 2.476602 2.834169 2.406280 1.343060 0.000000 6 C 1.506623 2.488656 2.641151 2.409294 1.492988 7 C 1.335922 2.503211 3.779846 4.150296 3.616383 8 C 2.506932 1.333028 2.510814 3.567549 4.086183 9 H 3.488778 2.229504 1.108169 2.214986 3.376323 10 H 3.889674 3.335461 2.241306 1.079920 2.160018 11 H 3.346436 3.861491 3.443378 2.157909 1.083921 12 H 2.197661 3.467848 3.745226 3.360370 2.180100 13 H 2.133051 3.498344 4.629404 4.795383 3.993878 14 H 3.500416 2.129505 2.775834 3.926090 4.720923 15 S 2.644440 3.046074 2.684124 3.029229 2.689973 16 O 3.882217 4.316753 3.621060 3.510674 3.045483 17 O 2.888110 2.379149 1.446669 2.400176 2.878031 18 H 2.131951 2.801342 4.272086 4.841771 4.509436 19 H 2.811504 2.131204 3.518429 4.460849 4.774868 6 7 8 9 10 6 C 0.000000 7 C 2.492762 0.000000 8 C 3.765512 3.027706 0.000000 9 H 3.748984 4.688558 2.704698 0.000000 10 H 3.441758 5.144679 4.233920 2.500423 0.000000 11 H 2.225141 4.304665 5.068933 4.340737 2.598999 12 H 1.104755 2.672359 4.664556 4.852802 4.315852 13 H 2.767882 1.079913 4.106859 5.613653 5.796533 14 H 4.613878 4.108020 1.081483 2.514223 4.380334 15 S 1.881031 3.623446 4.251707 3.581649 3.982862 16 O 2.693736 4.856338 5.578126 4.423230 4.245933 17 O 2.680211 4.094636 3.397686 2.014588 3.177926 18 H 3.497159 1.080757 2.821404 5.014839 5.777292 19 H 4.261109 2.827543 1.081667 3.786066 5.165573 11 12 13 14 15 11 H 0.000000 12 H 2.448728 0.000000 13 H 4.478132 2.491699 0.000000 14 H 5.707279 5.589999 5.187168 0.000000 15 S 3.481831 2.491120 3.967199 4.889254 0.000000 16 O 3.479421 2.987111 5.019528 6.145090 1.455489 17 O 3.872612 3.673970 4.794904 3.711461 1.698970 18 H 5.241683 3.752610 1.800446 3.858708 4.469023 19 H 5.692686 4.992178 3.861616 1.803763 4.905079 16 17 18 19 16 O 0.000000 17 O 2.616764 0.000000 18 H 5.792828 4.693314 0.000000 19 H 6.291002 4.302337 2.251924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6428298 0.9833200 0.8688223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0866468418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000449 0.000019 0.000332 Rot= 1.000000 0.000038 -0.000149 -0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339616062260E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148845 0.000123285 -0.000086413 2 6 -0.000126195 -0.000017330 -0.000042731 3 6 0.000045839 0.000106148 -0.000122934 4 6 0.000100202 0.000171722 -0.000123498 5 6 0.000003812 0.000196508 -0.000134828 6 6 -0.000029549 0.000164945 -0.000207803 7 6 -0.000241460 -0.000157769 0.000160868 8 6 -0.000048928 -0.000151661 0.000285434 9 1 0.000010954 0.000008428 -0.000007882 10 1 0.000013812 0.000016008 -0.000009500 11 1 -0.000003497 0.000021022 -0.000013509 12 1 -0.000008660 0.000014210 -0.000025499 13 1 -0.000030703 -0.000013129 0.000012868 14 1 0.000000172 -0.000011009 0.000034867 15 16 0.000672780 -0.000069137 0.000044043 16 8 -0.000133976 -0.000616145 0.000424041 17 8 -0.000076205 0.000274488 -0.000263301 18 1 -0.000000215 -0.000029049 0.000039686 19 1 0.000000662 -0.000031534 0.000036093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672780 RMS 0.000172039 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 = 0.038860602 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30263 NET REACTION COORDINATE UP TO THIS POINT = 6.04774 # 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 -1.099304 0.941741 0.313557 2 6 0 -1.587249 -0.356779 -0.217392 3 6 0 -0.500087 -1.433407 -0.190333 4 6 0 0.067126 -1.514528 1.204023 5 6 0 0.478409 -0.344911 1.720494 6 6 0 0.305990 0.856360 0.850214 7 6 0 -1.798623 2.079981 0.312405 8 6 0 -2.815926 -0.594529 -0.676509 9 1 0 -0.806595 -2.404818 -0.626645 10 1 0 0.140536 -2.477966 1.686378 11 1 0 0.946301 -0.219892 2.690131 12 1 0 0.658807 1.791514 1.320804 13 1 0 -1.424684 3.012701 0.707781 14 1 0 -3.132505 -1.554206 -1.061716 15 16 0 1.312417 0.481131 -0.693790 16 8 0 2.684633 0.261065 -0.259781 17 8 0 0.537273 -0.977136 -1.089490 18 1 0 -2.803015 2.161816 -0.078169 19 1 0 -3.599254 0.150868 -0.703511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485311 0.000000 3 C 2.500859 1.530288 0.000000 4 C 2.861249 2.469364 1.507495 0.000000 5 C 2.474697 2.832399 2.406977 1.343094 0.000000 6 C 1.506700 2.489145 2.641124 2.409014 1.493375 7 C 1.335904 2.502631 3.779265 4.146866 3.612159 8 C 2.507418 1.333027 2.510616 3.562974 4.081737 9 H 3.488426 2.229658 1.108131 2.215253 3.376909 10 H 3.887961 3.333019 2.241327 1.079939 2.159918 11 H 3.343949 3.858925 3.444087 2.158136 1.083858 12 H 2.197184 3.467849 3.745222 3.360601 2.180965 13 H 2.133111 3.497966 4.629187 4.792448 3.990102 14 H 3.500719 2.129444 2.775522 3.920814 4.716120 15 S 2.653923 3.055669 2.684045 3.022433 2.684526 16 O 3.887186 4.316538 3.608116 3.485225 3.025908 17 O 2.886003 2.378864 1.446645 2.402088 2.880830 18 H 2.131821 2.800141 4.271029 4.837068 4.504066 19 H 2.812411 2.131239 3.518254 4.455846 4.769584 6 7 8 9 10 6 C 0.000000 7 C 2.493168 0.000000 8 C 3.765943 3.027517 0.000000 9 H 3.748899 4.688215 2.705004 0.000000 10 H 3.441551 5.140333 4.227438 2.500496 0.000000 11 H 2.225671 4.298559 5.062507 4.341377 2.599169 12 H 1.104738 2.671900 4.664358 4.852748 4.316330 13 H 2.768633 1.079870 4.106571 5.613576 5.792667 14 H 4.614061 4.107891 1.081474 2.514496 4.372431 15 S 1.880861 3.639687 4.266211 3.580980 3.974262 16 O 2.691543 4.871903 5.582280 4.407969 4.214528 17 O 2.679114 4.094836 3.400130 2.014568 3.180461 18 H 3.497431 1.080762 2.820571 5.014047 5.771109 19 H 4.261773 2.827691 1.081641 3.786342 5.158330 11 12 13 14 15 11 H 0.000000 12 H 2.450196 0.000000 13 H 4.472241 2.491592 0.000000 14 H 5.700299 5.589659 5.186946 0.000000 15 S 3.475111 2.490561 3.983085 4.902581 0.000000 16 O 3.457614 2.990734 5.039262 6.146333 1.455943 17 O 3.876372 3.672833 4.795650 3.714977 1.698225 18 H 5.233869 3.752128 1.800422 3.858076 4.487814 19 H 5.684746 4.992059 3.861423 1.803730 4.922771 16 17 18 19 16 O 0.000000 17 O 2.613946 0.000000 18 H 5.810345 4.693966 0.000000 19 H 6.300498 4.304907 2.251436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508551 0.9813749 0.8670422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1246883189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000348 0.000007 0.000234 Rot= 1.000000 0.000058 -0.000151 -0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340379137998E-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 -0.000086123 0.000065043 -0.000051809 2 6 -0.000104985 -0.000025612 -0.000020561 3 6 0.000024648 0.000067091 -0.000081611 4 6 0.000074811 0.000089432 -0.000084759 5 6 0.000010536 0.000092773 -0.000080937 6 6 -0.000016117 0.000087283 -0.000111286 7 6 -0.000110762 -0.000081259 0.000035870 8 6 -0.000006424 -0.000087068 0.000204092 9 1 0.000007392 0.000006866 -0.000006025 10 1 0.000010910 0.000009617 -0.000008718 11 1 -0.000000004 0.000009835 -0.000008067 12 1 -0.000006019 0.000005963 -0.000014143 13 1 -0.000015169 -0.000006081 0.000000495 14 1 0.000002212 -0.000004096 0.000024497 15 16 0.000443781 -0.000050731 0.000076732 16 8 -0.000186208 -0.000334459 0.000241688 17 8 -0.000057738 0.000193597 -0.000158424 18 1 0.000008078 -0.000015984 0.000017662 19 1 0.000007183 -0.000022210 0.000025306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443781 RMS 0.000106275 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 = 0.056437095 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 = 0.30255 NET REACTION COORDINATE UP TO THIS POINT = 6.35030 # 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 -1.102224 0.942909 0.309734 2 6 0 -1.589707 -0.357836 -0.216221 3 6 0 -0.497871 -1.429694 -0.196339 4 6 0 0.072525 -1.510024 1.196969 5 6 0 0.479127 -0.339409 1.714991 6 6 0 0.304185 0.861527 0.844188 7 6 0 -1.805829 2.078483 0.310999 8 6 0 -2.822314 -0.602620 -0.660946 9 1 0 -0.801608 -2.401661 -0.633220 10 1 0 0.149904 -2.473695 1.678270 11 1 0 0.946251 -0.213379 2.684815 12 1 0 0.654391 1.797970 1.314076 13 1 0 -1.433935 3.012898 0.704190 14 1 0 -3.138274 -1.564561 -1.040952 15 16 0 1.319820 0.481764 -0.692614 16 8 0 2.684498 0.242765 -0.243809 17 8 0 0.533493 -0.966684 -1.098997 18 1 0 -2.811999 2.156187 -0.075802 19 1 0 -3.609714 0.138696 -0.680401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485330 0.000000 3 C 2.500120 1.530158 0.000000 4 C 2.860787 2.467318 1.507684 0.000000 5 C 2.473814 2.830193 2.407578 1.343135 0.000000 6 C 1.506735 2.489607 2.641153 2.408812 1.493703 7 C 1.335886 2.502063 3.778287 4.146147 3.610875 8 C 2.507906 1.333049 2.510567 3.557432 4.076012 9 H 3.487933 2.229845 1.108080 2.215562 3.377464 10 H 3.887660 3.330496 2.241364 1.079954 2.159841 11 H 3.342792 3.855899 3.444700 2.158326 1.083811 12 H 2.196709 3.467750 3.745248 3.360820 2.181706 13 H 2.133186 3.497609 4.628584 4.792606 3.989922 14 H 3.501037 2.129419 2.775480 3.914140 4.709757 15 S 2.661513 3.065490 2.684020 3.015541 2.679114 16 O 3.890484 4.316284 3.595392 3.459843 3.006574 17 O 2.882123 2.378649 1.446679 2.403990 2.883567 18 H 2.131670 2.798934 4.269458 4.835445 4.501828 19 H 2.813296 2.131299 3.518200 4.449908 4.762889 6 7 8 9 10 6 C 0.000000 7 C 2.493478 0.000000 8 C 3.766186 3.027579 0.000000 9 H 3.748855 4.687398 2.705655 0.000000 10 H 3.441396 5.139713 4.219827 2.500710 0.000000 11 H 2.226113 4.296694 5.054474 4.341998 2.599294 12 H 1.104701 2.671616 4.663800 4.852711 4.316743 13 H 2.769306 1.079831 4.106478 5.613016 5.793106 14 H 4.614128 4.107913 1.081464 2.515351 4.362661 15 S 1.880824 3.650539 4.281842 3.580241 3.965418 16 O 2.689330 4.882695 5.586918 4.392900 4.183027 17 O 2.677855 4.090667 3.403803 2.014598 3.182992 18 H 3.497590 1.080756 2.820198 5.012621 5.769355 19 H 4.262097 2.828366 1.081632 3.786964 5.150015 11 12 13 14 15 11 H 0.000000 12 H 2.451455 0.000000 13 H 4.471803 2.491810 0.000000 14 H 5.691254 5.589015 5.186851 0.000000 15 S 3.468401 2.490382 3.992602 4.917661 0.000000 16 O 3.436046 2.994495 5.053100 6.148702 1.456328 17 O 3.880086 3.671628 4.791589 3.720578 1.697486 18 H 5.230707 3.751792 1.800390 3.857711 4.500676 19 H 5.674985 4.991366 3.861625 1.803701 4.941473 16 17 18 19 16 O 0.000000 17 O 2.611692 0.000000 18 H 5.822447 4.689517 0.000000 19 H 6.310194 4.308509 2.252146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586577 0.9800104 0.8654154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1737395294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000271 -0.000058 0.000139 Rot= 1.000000 0.000089 -0.000152 -0.000142 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340756857673E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028137 0.000005675 -0.000028817 2 6 -0.000120775 -0.000035437 -0.000029812 3 6 0.000001231 0.000035421 -0.000050705 4 6 0.000026803 0.000023708 -0.000040758 5 6 -0.000004346 0.000004057 -0.000028560 6 6 0.000000204 0.000017840 -0.000030275 7 6 -0.000015779 -0.000009408 -0.000040739 8 6 0.000065924 -0.000020316 0.000144329 9 1 0.000003323 0.000006101 -0.000004512 10 1 0.000004026 0.000005026 -0.000006462 11 1 -0.000000584 0.000000584 -0.000002568 12 1 -0.000002541 -0.000000246 -0.000003635 13 1 -0.000003533 -0.000001610 -0.000006503 14 1 0.000007424 0.000004483 0.000017412 15 16 0.000238001 -0.000029033 0.000089251 16 8 -0.000183696 -0.000085130 0.000051905 17 8 -0.000015858 0.000099750 -0.000047300 18 1 0.000006612 -0.000003279 -0.000000016 19 1 0.000021699 -0.000018187 0.000017763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238001 RMS 0.000055912 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 = 0.000000045 at pt 41 Maximum DWI gradient std dev = 0.124451008 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 = 0.29882 NET REACTION COORDINATE UP TO THIS POINT = 6.64911 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000716 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 -1.104569 0.915487 0.378311 2 6 0 -1.612814 -0.375401 -0.159788 3 6 0 -0.750297 -1.560503 0.090677 4 6 0 0.066000 -1.598583 1.202356 5 6 0 0.519966 -0.368127 1.748216 6 6 0 0.142720 0.825434 1.165920 7 6 0 -1.728176 2.088755 0.192822 8 6 0 -2.782658 -0.510466 -0.799831 9 1 0 -0.951489 -2.455941 -0.499471 10 1 0 0.476103 -2.534177 1.570941 11 1 0 1.263773 -0.387124 2.547657 12 1 0 0.564878 1.767859 1.520317 13 1 0 -1.367918 3.023610 0.594343 14 1 0 -3.141212 -1.451857 -1.191508 15 16 0 1.350775 0.372522 -0.776502 16 8 0 2.708632 0.490674 -0.350135 17 8 0 0.614454 -0.827056 -1.164509 18 1 0 -2.647447 2.196381 -0.362656 19 1 0 -3.465786 0.308539 -0.975922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488038 0.000000 3 C 2.517691 1.486988 0.000000 4 C 2.893066 2.483953 1.379718 0.000000 5 C 2.482624 2.861692 2.404738 1.420588 0.000000 6 C 1.477892 2.506273 2.765198 2.425504 1.380569 7 C 1.341585 2.491929 3.779387 4.223114 3.675549 8 C 2.497468 1.340311 2.454806 3.647959 4.173743 9 H 3.487186 2.209385 1.091129 2.160223 3.402389 10 H 3.977571 3.466887 2.154827 1.085991 2.173735 11 H 3.465819 3.950335 3.386746 2.170743 1.092115 12 H 2.194941 3.486926 3.853770 3.418027 2.148579 13 H 2.135463 3.490267 4.652873 4.877547 4.049618 14 H 3.495220 2.135229 2.715194 4.004788 4.818784 15 S 2.767151 3.118106 2.983805 3.074375 2.759168 16 O 3.905330 4.411486 4.045471 3.709276 3.151329 17 O 2.893405 2.484790 1.993987 2.549138 2.950171 18 H 2.137800 2.779511 4.233067 4.920752 4.589660 19 H 2.788849 2.137137 3.464799 4.566785 4.874938 6 7 8 9 10 6 C 0.000000 7 C 2.458282 0.000000 8 C 3.769170 2.975440 0.000000 9 H 3.839042 4.662272 2.688544 0.000000 10 H 3.400320 5.303731 4.509489 2.516097 0.000000 11 H 2.153197 4.541694 5.253047 4.297950 2.486812 12 H 1.091778 2.668953 4.666888 4.921321 4.303250 13 H 2.727765 1.079333 4.053999 5.603153 5.936594 14 H 4.639798 4.055733 1.080828 2.506390 4.678409 15 S 2.331851 3.655816 4.226758 3.657508 3.837243 16 O 2.999065 4.746992 5.599891 4.701205 4.221900 17 O 2.895540 3.978972 3.431267 2.355360 3.227396 18 H 3.464255 1.079443 2.745255 4.953694 5.989452 19 H 4.227999 2.748530 1.080944 3.767100 5.486897 11 12 13 14 15 11 H 0.000000 12 H 2.487536 0.000000 13 H 4.730152 2.483955 0.000000 14 H 5.875279 5.608535 5.134554 0.000000 15 S 3.410962 2.799996 4.037175 4.866060 0.000000 16 O 3.354898 3.118569 4.891427 6.221094 1.428119 17 O 3.794117 3.734210 4.674504 3.807379 1.460035 18 H 5.517432 3.748099 1.799264 3.773650 4.414013 19 H 5.938711 4.960551 3.773380 1.803003 4.821112 16 17 18 19 16 O 0.000000 17 O 2.604841 0.000000 18 H 5.621136 4.519307 0.000000 19 H 6.208721 4.239517 2.147026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5528073 0.9379737 0.8569514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4245209187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= 0.008336 0.000049 -0.007842 Rot= 0.999999 -0.000733 0.000756 0.000745 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612991671693E-02 A.U. after 18 cycles NFock= 17 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=1.40D-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=7.49D-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=5.42D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.72D-08 Max=2.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.22D-09 Max=4.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167159 -0.000156745 0.000241774 2 6 -0.000286839 -0.000334701 0.000451346 3 6 -0.002907498 -0.001173200 0.002451478 4 6 -0.000165578 -0.000283589 0.000261254 5 6 0.000102230 0.000033683 0.000302628 6 6 -0.001657377 0.000476774 0.002326444 7 6 0.000117576 -0.000100439 -0.000176428 8 6 0.000075519 0.000220943 -0.000196603 9 1 -0.000290377 -0.000116676 0.000239040 10 1 0.000110217 0.000076660 -0.000095777 11 1 0.000064615 -0.000026314 -0.000133793 12 1 -0.000128890 0.000033563 0.000161585 13 1 -0.000008271 -0.000008004 0.000008324 14 1 -0.000030014 0.000016750 0.000031395 15 16 0.002366820 -0.000212644 -0.002332500 16 8 0.000276027 0.000503275 -0.000114488 17 8 0.002410135 0.001018778 -0.003234824 18 1 0.000044519 0.000000161 -0.000073423 19 1 0.000074345 0.000031726 -0.000117432 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234824 RMS 0.000974973 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 = 0.000006551 at pt 16 Maximum DWI gradient std dev = 0.049702826 at pt 18 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 = 0.30305 NET REACTION COORDINATE UP TO THIS POINT = 0.30305 # 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 -1.105824 0.914234 0.380194 2 6 0 -1.614537 -0.377129 -0.156627 3 6 0 -0.768609 -1.568783 0.109501 4 6 0 0.063188 -1.601107 1.201652 5 6 0 0.520237 -0.364848 1.749541 6 6 0 0.131958 0.826230 1.182717 7 6 0 -1.727505 2.088208 0.191432 8 6 0 -2.782537 -0.508926 -0.801435 9 1 0 -0.970630 -2.462506 -0.482451 10 1 0 0.487114 -2.532735 1.565596 11 1 0 1.272458 -0.389524 2.540817 12 1 0 0.556157 1.769949 1.531160 13 1 0 -1.368406 3.022984 0.594314 14 1 0 -3.143679 -1.450610 -1.190010 15 16 0 1.356142 0.371091 -0.782838 16 8 0 2.710266 0.493309 -0.350609 17 8 0 0.627618 -0.820218 -1.180205 18 1 0 -2.644012 2.196393 -0.368730 19 1 0 -3.460746 0.312190 -0.985266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.520389 1.485414 0.000000 4 C 2.892805 2.481492 1.373217 0.000000 5 C 2.480975 2.861972 2.408384 1.427380 0.000000 6 C 1.477800 2.508418 2.774689 2.428385 1.375033 7 C 1.341766 2.492348 3.781505 4.223526 3.673899 8 C 2.496596 1.340661 2.451328 3.647378 4.175710 9 H 3.487808 2.206711 1.090853 2.155688 3.406559 10 H 3.977967 3.468375 2.150874 1.086324 2.175930 11 H 3.467608 3.951088 3.386429 2.173392 1.092045 12 H 2.195257 3.488622 3.863062 3.422807 2.146237 13 H 2.135796 3.490740 4.656084 4.878579 4.047088 14 H 3.494406 2.135068 2.709917 4.003334 4.821215 15 S 2.776496 3.126805 3.012299 3.082126 2.766458 16 O 3.908170 4.415791 4.070195 3.715254 3.153298 17 O 2.906542 2.504256 2.042826 2.569360 2.966868 18 H 2.137952 2.779896 4.233484 4.920979 4.589063 19 H 2.787937 2.137825 3.461818 4.567432 4.877067 6 7 8 9 10 6 C 0.000000 7 C 2.456184 0.000000 8 C 3.770117 2.973883 0.000000 9 H 3.847632 4.662186 2.683511 0.000000 10 H 3.399321 5.305279 4.515447 2.514846 0.000000 11 H 2.150171 4.545168 5.256224 4.297540 2.482171 12 H 1.091770 2.666697 4.667027 4.929440 4.303375 13 H 2.724525 1.079385 4.052440 5.604306 5.937370 14 H 4.641512 4.054277 1.080825 2.499342 4.684764 15 S 2.359913 3.661500 4.231245 3.678773 3.834392 16 O 3.018211 4.746717 5.601660 4.722628 4.215589 17 O 2.922306 3.985842 3.445218 2.395489 3.239117 18 H 3.462707 1.079569 2.743204 4.951614 5.992513 19 H 4.227519 2.746449 1.080738 3.761973 5.494188 11 12 13 14 15 11 H 0.000000 12 H 2.489140 0.000000 13 H 4.733735 2.480266 0.000000 14 H 5.877689 5.609416 5.133074 0.000000 15 S 3.410604 2.819817 4.043791 4.871629 0.000000 16 O 3.347690 3.132259 4.891594 6.225117 1.426678 17 O 3.800963 3.750410 4.680089 3.823633 1.451849 18 H 5.521881 3.746000 1.799411 3.771578 4.416384 19 H 5.943811 4.959130 3.771123 1.802753 4.821500 16 17 18 19 16 O 0.000000 17 O 2.598269 0.000000 18 H 5.618640 4.523494 0.000000 19 H 6.206205 4.246772 2.144153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5455619 0.9332225 0.8546655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0299189510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000027 -0.000018 0.000014 Rot= 1.000000 0.000030 -0.000008 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.535091994414E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.65D-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=1.00D-07 Max=9.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.86D-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 -0.000330454 -0.000294292 0.000544839 2 6 -0.000551355 -0.000470136 0.000814112 3 6 -0.004334303 -0.001794941 0.004084165 4 6 -0.000383343 -0.000434289 0.000222640 5 6 0.000085167 0.000313725 0.000364930 6 6 -0.002614120 0.000395795 0.003767153 7 6 0.000173031 -0.000153841 -0.000348022 8 6 0.000065339 0.000392265 -0.000383684 9 1 -0.000451901 -0.000182188 0.000383856 10 1 0.000176230 0.000073434 -0.000118587 11 1 0.000130373 -0.000039730 -0.000162639 12 1 -0.000202161 0.000041497 0.000248991 13 1 -0.000011263 -0.000014880 0.000000997 14 1 -0.000052381 0.000031371 0.000034770 15 16 0.003676829 -0.000591385 -0.003870845 16 8 0.000538360 0.000876471 -0.000157799 17 8 0.003882903 0.001789707 -0.005102967 18 1 0.000081116 0.000000146 -0.000126879 19 1 0.000121933 0.000061272 -0.000195033 ------------------------------------------------------------------- Cartesian Forces: Max 0.005102967 RMS 0.001553601 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 = 0.000004735 at pt 14 Maximum DWI gradient std dev = 0.026251592 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 = 0.30305 NET REACTION COORDINATE UP TO THIS POINT = 0.60611 # 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 -1.107544 0.912816 0.382760 2 6 0 -1.616895 -0.378957 -0.152835 3 6 0 -0.786501 -1.576480 0.127844 4 6 0 0.060777 -1.603342 1.201566 5 6 0 0.520557 -0.362236 1.751002 6 6 0 0.120997 0.826914 1.199244 7 6 0 -1.726804 2.087595 0.189793 8 6 0 -2.782488 -0.507192 -0.803311 9 1 0 -0.992097 -2.469972 -0.462963 10 1 0 0.496854 -2.531485 1.560947 11 1 0 1.280511 -0.391614 2.534605 12 1 0 0.545960 1.771748 1.543661 13 1 0 -1.368853 3.022309 0.593962 14 1 0 -3.146445 -1.449050 -1.188824 15 16 0 1.361919 0.369875 -0.789301 16 8 0 2.712269 0.496274 -0.351017 17 8 0 0.640255 -0.814089 -1.196497 18 1 0 -2.640060 2.196446 -0.375721 19 1 0 -3.455150 0.316307 -0.995625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488280 0.000000 3 C 2.522824 1.484047 0.000000 4 C 2.892485 2.479537 1.368021 0.000000 5 C 2.479629 2.862443 2.411936 1.433046 0.000000 6 C 1.477613 2.510481 2.783479 2.431003 1.370460 7 C 1.341948 2.492660 3.783312 4.223997 3.672830 8 C 2.495721 1.340959 2.448344 3.647634 4.177994 9 H 3.488814 2.204290 1.090711 2.151801 3.410618 10 H 3.978118 3.469634 2.147747 1.086631 2.177688 11 H 3.469118 3.951893 3.386583 2.175552 1.091982 12 H 2.195344 3.490211 3.871772 3.426902 2.144183 13 H 2.136083 3.491109 4.658891 4.879515 4.045214 14 H 3.493623 2.134922 2.705399 4.003004 4.823966 15 S 2.786891 3.136745 3.040586 3.090324 2.774350 16 O 3.911893 4.421195 4.094754 3.721466 3.155808 17 O 2.920797 2.524539 2.090635 2.590255 2.984334 18 H 2.138131 2.780152 4.233701 4.921457 4.589041 19 H 2.786937 2.138426 3.459265 4.568856 4.879613 6 7 8 9 10 6 C 0.000000 7 C 2.454115 0.000000 8 C 3.770980 2.972144 0.000000 9 H 3.856341 4.662328 2.678403 0.000000 10 H 3.398667 5.306658 4.521234 2.513358 0.000000 11 H 2.147666 4.548468 5.259563 4.297642 2.478139 12 H 1.091754 2.664240 4.666949 4.938051 4.303547 13 H 2.721356 1.079432 4.050693 5.605728 5.938059 14 H 4.643173 4.052631 1.080824 2.492061 4.691112 15 S 2.388113 3.667342 4.236220 3.703056 3.832739 16 O 3.037651 4.746593 5.603916 4.746944 4.210818 17 O 2.949931 3.993061 3.458895 2.438154 3.251693 18 H 3.461151 1.079671 2.740945 4.949631 5.995351 19 H 4.226937 2.744058 1.080560 3.756822 5.501301 11 12 13 14 15 11 H 0.000000 12 H 2.490315 0.000000 13 H 4.737098 2.476356 0.000000 14 H 5.880479 5.610157 5.131395 0.000000 15 S 3.410988 2.841434 4.050424 4.877854 0.000000 16 O 3.341420 3.147941 4.891767 6.229826 1.425312 17 O 3.809137 3.768807 4.686172 3.839575 1.445122 18 H 5.526204 3.743677 1.799528 3.769245 4.418511 19 H 5.948963 4.957334 3.768537 1.802529 4.821783 16 17 18 19 16 O 0.000000 17 O 2.593285 0.000000 18 H 5.615925 4.527412 0.000000 19 H 6.203625 4.253291 2.140928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5380463 0.9281863 0.8522197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6140530111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 0.000002 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430824773633E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.16D-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 -0.000548872 -0.000403554 0.000860039 2 6 -0.000833911 -0.000563472 0.001172803 3 6 -0.004964039 -0.001980735 0.004832737 4 6 -0.000433361 -0.000465831 0.000315912 5 6 0.000100370 0.000307710 0.000462422 6 6 -0.003120885 0.000330844 0.004451261 7 6 0.000208203 -0.000199173 -0.000502386 8 6 0.000041298 0.000528730 -0.000551363 9 1 -0.000566877 -0.000213515 0.000505708 10 1 0.000186874 0.000064473 -0.000117371 11 1 0.000151270 -0.000041767 -0.000161563 12 1 -0.000274960 0.000041973 0.000335559 13 1 -0.000011318 -0.000018546 -0.000011331 14 1 -0.000069108 0.000045584 0.000028090 15 16 0.004605968 -0.000631785 -0.004819141 16 8 0.000793603 0.001178256 -0.000125159 17 8 0.004467426 0.001934486 -0.006247263 18 1 0.000110425 0.000000599 -0.000173471 19 1 0.000157893 0.000085722 -0.000255482 ------------------------------------------------------------------- Cartesian Forces: Max 0.006247263 RMS 0.001861824 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 = 0.000003328 at pt 67 Maximum DWI gradient std dev = 0.014765826 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 = 0.30309 NET REACTION COORDINATE UP TO THIS POINT = 0.90919 # 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 -1.109825 0.911218 0.386131 2 6 0 -1.619972 -0.380868 -0.148283 3 6 0 -0.803797 -1.583472 0.145680 4 6 0 0.058731 -1.605301 1.202080 5 6 0 0.520921 -0.360308 1.752663 6 6 0 0.109940 0.827385 1.215451 7 6 0 -1.726066 2.086908 0.187842 8 6 0 -2.782505 -0.505238 -0.805507 9 1 0 -1.015473 -2.478022 -0.441256 10 1 0 0.505220 -2.530508 1.557030 11 1 0 1.287835 -0.393443 2.529209 12 1 0 0.534156 1.773194 1.558012 13 1 0 -1.369187 3.021623 0.593062 14 1 0 -3.149431 -1.447095 -1.188189 15 16 0 1.368101 0.368854 -0.796006 16 8 0 2.714622 0.499613 -0.351264 17 8 0 0.652320 -0.808695 -1.213299 18 1 0 -2.635557 2.196503 -0.383721 19 1 0 -3.448962 0.320924 -1.007010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488400 0.000000 3 C 2.524866 1.482839 0.000000 4 C 2.892086 2.478056 1.363969 0.000000 5 C 2.478613 2.863118 2.415244 1.437626 0.000000 6 C 1.477371 2.512417 2.791335 2.433261 1.366791 7 C 1.342132 2.492820 3.784712 4.224522 3.672395 8 C 2.494836 1.341228 2.445942 3.648721 4.180653 9 H 3.490046 2.202115 1.090652 2.148514 3.414455 10 H 3.978047 3.470662 2.145300 1.086900 2.179057 11 H 3.470403 3.952779 3.387079 2.177284 1.091915 12 H 2.195218 3.491661 3.879691 3.430298 2.142404 13 H 2.136328 3.491337 4.661192 4.880397 4.044087 14 H 3.492867 2.134827 2.701815 4.003838 4.827132 15 S 2.798521 3.148049 3.068467 3.099046 2.783003 16 O 3.916576 4.427771 4.118916 3.727909 3.158845 17 O 2.936228 2.545704 2.137143 2.611702 3.002540 18 H 2.138338 2.780231 4.233653 4.922160 4.589638 19 H 2.785831 2.138954 3.457212 4.571031 4.882606 6 7 8 9 10 6 C 0.000000 7 C 2.452202 0.000000 8 C 3.771789 2.970189 0.000000 9 H 3.864835 4.662542 2.673380 0.000000 10 H 3.398289 5.307904 4.526858 2.511655 0.000000 11 H 2.145651 4.551675 5.263126 4.298181 2.474806 12 H 1.091725 2.661651 4.666660 4.946844 4.303800 13 H 2.718431 1.079472 4.048730 5.607230 5.938754 14 H 4.644808 4.050754 1.080822 2.484853 4.697498 15 S 2.416439 3.673355 4.241657 3.729877 3.832446 16 O 3.057188 4.746562 5.606645 4.773680 4.207693 17 O 2.978214 4.000555 3.472234 2.482788 3.265119 18 H 3.459709 1.079754 2.738412 4.947643 5.997969 19 H 4.226301 2.741303 1.080422 3.751805 5.508223 11 12 13 14 15 11 H 0.000000 12 H 2.491099 0.000000 13 H 4.740370 2.472330 0.000000 14 H 5.883754 5.610766 5.129480 0.000000 15 S 3.412417 2.865141 4.057023 4.884626 0.000000 16 O 3.336225 3.165719 4.891808 6.235161 1.424083 17 O 3.818728 3.789497 4.692630 3.855061 1.439826 18 H 5.530460 3.741203 1.799617 3.766569 4.420357 19 H 5.954193 4.955165 3.765564 1.802342 4.821920 16 17 18 19 16 O 0.000000 17 O 2.589955 0.000000 18 H 5.612923 4.530955 0.000000 19 H 6.200944 4.259003 2.137268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5302787 0.9228719 0.8496327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1783580797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 0.000015 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.314086811687E-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=7.93D-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=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.37D-08 Max=8.45D-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 -0.000758531 -0.000477906 0.001147297 2 6 -0.001088450 -0.000605090 0.001460464 3 6 -0.005050603 -0.001919991 0.005060746 4 6 -0.000428242 -0.000444181 0.000413583 5 6 0.000106516 0.000233105 0.000526217 6 6 -0.003308731 0.000212136 0.004654860 7 6 0.000230603 -0.000233063 -0.000626303 8 6 0.000021013 0.000624881 -0.000681554 9 1 -0.000628373 -0.000219473 0.000587711 10 1 0.000170014 0.000051301 -0.000102317 11 1 0.000150185 -0.000038466 -0.000144555 12 1 -0.000325337 0.000034420 0.000394441 13 1 -0.000007979 -0.000019399 -0.000028362 14 1 -0.000076920 0.000058453 0.000011990 15 16 0.005137110 -0.000614719 -0.005328219 16 8 0.000971934 0.001393927 -0.000072073 17 8 0.004571355 0.001864771 -0.006776660 18 1 0.000131679 -0.000000726 -0.000205954 19 1 0.000182757 0.000100020 -0.000291311 ------------------------------------------------------------------- Cartesian Forces: Max 0.006776660 RMS 0.001987703 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 = 0.000002197 at pt 45 Maximum DWI gradient std dev = 0.010090068 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 = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 1.21230 # 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 -1.112676 0.909458 0.390301 2 6 0 -1.623741 -0.382830 -0.143005 3 6 0 -0.820428 -1.589766 0.163057 4 6 0 0.056946 -1.607031 1.203098 5 6 0 0.521302 -0.358955 1.754486 6 6 0 0.098875 0.827565 1.231282 7 6 0 -1.725281 2.086153 0.185593 8 6 0 -2.782561 -0.503093 -0.808011 9 1 0 -1.040165 -2.486344 -0.417789 10 1 0 0.512277 -2.529811 1.553831 11 1 0 1.294479 -0.395048 2.524566 12 1 0 0.521051 1.774246 1.573846 13 1 0 -1.369323 3.020966 0.591482 14 1 0 -3.152479 -1.444742 -1.188294 15 16 0 1.374627 0.367941 -0.802942 16 8 0 2.717250 0.503308 -0.351371 17 8 0 0.663883 -0.803853 -1.230447 18 1 0 -2.630574 2.196511 -0.392577 19 1 0 -3.442273 0.325930 -1.019164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488493 0.000000 3 C 2.526493 1.481782 0.000000 4 C 2.891604 2.476968 1.360797 0.000000 5 C 2.477853 2.863957 2.418219 1.441301 0.000000 6 C 1.477096 2.514185 2.798162 2.435121 1.363824 7 C 1.342312 2.492823 3.785716 4.225076 3.672481 8 C 2.493946 1.341477 2.444135 3.650485 4.183620 9 H 3.491380 2.200190 1.090650 2.145720 3.418002 10 H 3.977794 3.471506 2.143372 1.087135 2.180129 11 H 3.471487 3.953744 3.387759 2.178685 1.091847 12 H 2.194927 3.492949 3.886705 3.433058 2.140836 13 H 2.136541 3.491422 4.663012 4.881258 4.043626 14 H 3.492137 2.134790 2.699193 4.005684 4.830689 15 S 2.811359 3.160599 3.095809 3.108214 2.792307 16 O 3.922164 4.435410 4.142555 3.734585 3.162328 17 O 2.952697 2.567687 2.182359 2.633554 3.021272 18 H 2.138554 2.780107 4.233349 4.922994 4.590708 19 H 2.784622 2.139405 3.455663 4.573765 4.885911 6 7 8 9 10 6 C 0.000000 7 C 2.450522 0.000000 8 C 3.772538 2.968044 0.000000 9 H 3.872833 4.662744 2.668614 0.000000 10 H 3.398075 5.309037 4.532311 2.509830 0.000000 11 H 2.144023 4.554789 5.266877 4.299015 2.472121 12 H 1.091691 2.659049 4.666194 4.955465 4.304113 13 H 2.715872 1.079503 4.046580 5.608693 5.939500 14 H 4.646400 4.048665 1.080814 2.478000 4.703941 15 S 2.444762 3.679522 4.247462 3.758524 3.833405 16 O 3.076657 4.746558 5.609749 4.802145 4.206128 17 O 3.006803 4.008168 3.485239 2.528828 3.279347 18 H 3.458442 1.079821 2.735607 4.945620 6.000344 19 H 4.225621 2.738227 1.080317 3.747087 5.514891 11 12 13 14 15 11 H 0.000000 12 H 2.491565 0.000000 13 H 4.743607 2.468373 0.000000 14 H 5.887497 5.611251 5.127358 0.000000 15 S 3.414804 2.890572 4.063523 4.891728 0.000000 16 O 3.332017 3.185127 4.891590 6.240919 1.422982 17 O 3.829477 3.811962 4.699212 3.870031 1.435624 18 H 5.534613 3.738699 1.799681 3.763545 4.421956 19 H 5.959417 4.952702 3.762249 1.802184 4.821933 16 17 18 19 16 O 0.000000 17 O 2.588003 0.000000 18 H 5.609621 4.534055 0.000000 19 H 6.198156 4.263985 2.133199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5223724 0.9173404 0.8469407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7296040732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 0.000026 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193746660040E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.33D-08 Max=6.95D-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 -0.000935549 -0.000519189 0.001377204 2 6 -0.001288978 -0.000610577 0.001665206 3 6 -0.004846368 -0.001744572 0.004988954 4 6 -0.000408013 -0.000402915 0.000496311 5 6 0.000101491 0.000139714 0.000560482 6 6 -0.003294025 0.000081680 0.004571033 7 6 0.000246117 -0.000255624 -0.000713112 8 6 0.000012211 0.000679259 -0.000769906 9 1 -0.000645229 -0.000206861 0.000630993 10 1 0.000142544 0.000038014 -0.000082791 11 1 0.000138786 -0.000033531 -0.000123278 12 1 -0.000352882 0.000022324 0.000424785 13 1 -0.000001765 -0.000018277 -0.000047184 14 1 -0.000076381 0.000068235 -0.000009317 15 16 0.005372538 -0.000593488 -0.005530104 16 8 0.001069969 0.001531756 -0.000021018 17 8 0.004424156 0.001721734 -0.006888822 18 1 0.000144754 -0.000003465 -0.000223853 19 1 0.000196622 0.000105783 -0.000305583 ------------------------------------------------------------------- Cartesian Forces: Max 0.006888822 RMS 0.002001606 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= -0.0004023222 Current lowest Hessian eigenvalue = 0.0000626429 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001368 at pt 45 Maximum DWI gradient std dev = 0.007781955 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 1.51542 # 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 -1.116080 0.907562 0.395221 2 6 0 -1.628150 -0.384818 -0.137060 3 6 0 -0.836410 -1.595415 0.180031 4 6 0 0.055318 -1.608586 1.204540 5 6 0 0.521665 -0.358074 1.756439 6 6 0 0.087873 0.827428 1.246709 7 6 0 -1.724437 2.085341 0.183080 8 6 0 -2.782626 -0.500804 -0.810788 9 1 0 -1.065612 -2.494660 -0.393044 10 1 0 0.518150 -2.529380 1.551286 11 1 0 1.300526 -0.396475 2.520561 12 1 0 0.506992 1.774888 1.590756 13 1 0 -1.369176 3.020370 0.589143 14 1 0 -3.155424 -1.442030 -1.189265 15 16 0 1.381443 0.367075 -0.810088 16 8 0 2.720078 0.507329 -0.351361 17 8 0 0.675031 -0.799403 -1.247816 18 1 0 -2.625199 2.196429 -0.402090 19 1 0 -3.435191 0.331197 -1.031816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488551 0.000000 3 C 2.527730 1.480859 0.000000 4 C 2.891051 2.476199 1.358297 0.000000 5 C 2.477289 2.864918 2.420835 1.444248 0.000000 6 C 1.476806 2.515768 2.803974 2.436597 1.361402 7 C 1.342485 2.492679 3.786366 4.225637 3.672970 8 C 2.493056 1.341707 2.442878 3.652760 4.186808 9 H 3.492710 2.198502 1.090683 2.143335 3.421217 10 H 3.977407 3.472212 2.141836 1.087340 2.180979 11 H 3.472401 3.954772 3.388515 2.179832 1.091779 12 H 2.194521 3.494068 3.892791 3.435269 2.139438 13 H 2.136732 3.491382 4.664407 4.882124 4.043729 14 H 3.491432 2.134806 2.697466 4.008354 4.834575 15 S 2.825335 3.174265 3.122591 3.117783 2.802164 16 O 3.928572 4.443977 4.165635 3.741507 3.166191 17 O 2.970080 2.590425 2.226395 2.655724 3.040369 18 H 2.138766 2.779782 4.232814 4.923878 4.592111 19 H 2.783326 2.139782 3.454573 4.576866 4.889394 6 7 8 9 10 6 C 0.000000 7 C 2.449106 0.000000 8 C 3.773229 2.965752 0.000000 9 H 3.880153 4.662873 2.664228 0.000000 10 H 3.397950 5.310069 4.537580 2.507972 0.000000 11 H 2.142701 4.557810 5.270759 4.300010 2.469998 12 H 1.091655 2.656541 4.665595 4.963627 4.304464 13 H 2.713739 1.079526 4.044294 5.610027 5.940324 14 H 4.647944 4.046406 1.080800 2.471702 4.710424 15 S 2.472986 3.685826 4.253549 3.788342 3.835468 16 O 3.095932 4.746521 5.613123 4.831680 4.205967 17 O 3.035455 4.015801 3.497934 2.575728 3.294299 18 H 3.457377 1.079878 2.732560 4.943553 6.002466 19 H 4.224914 2.734899 1.080241 3.742780 5.521252 11 12 13 14 15 11 H 0.000000 12 H 2.491797 0.000000 13 H 4.746843 2.464642 0.000000 14 H 5.891645 5.611628 5.125079 0.000000 15 S 3.418008 2.917302 4.069856 4.898958 0.000000 16 O 3.328653 3.205662 4.891004 6.246887 1.421987 17 O 3.841127 3.835714 4.705727 3.884428 1.432234 18 H 5.538624 3.736275 1.799726 3.760208 4.423367 19 H 5.964554 4.950044 3.758667 1.802053 4.821868 16 17 18 19 16 O 0.000000 17 O 2.587160 0.000000 18 H 5.606034 4.536714 0.000000 19 H 6.195270 4.268353 2.128786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5144081 0.9116471 0.8441705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2730930798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 0.000037 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.751012223020E-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=3.69D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001068174 -0.000531673 0.001537356 2 6 -0.001427893 -0.000592159 0.001789344 3 6 -0.004510344 -0.001533947 0.004760893 4 6 -0.000395321 -0.000360084 0.000556963 5 6 0.000083985 0.000055158 0.000570948 6 6 -0.003158890 -0.000037169 0.004330677 7 6 0.000257797 -0.000267970 -0.000760726 8 6 0.000015760 0.000694760 -0.000816799 9 1 -0.000629942 -0.000183525 0.000642024 10 1 0.000113539 0.000026500 -0.000063781 11 1 0.000123763 -0.000028693 -0.000103429 12 1 -0.000360639 0.000009066 0.000431163 13 1 0.000006294 -0.000016163 -0.000064853 14 1 -0.000069408 0.000074025 -0.000031365 15 16 0.005400057 -0.000578608 -0.005524591 16 8 0.001101379 0.001603317 0.000018766 17 8 0.004166218 0.001569388 -0.006740497 18 1 0.000150579 -0.000006911 -0.000228828 19 1 0.000201241 0.000104686 -0.000303266 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740497 RMS 0.001950112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000811 at pt 45 Maximum DWI gradient std dev = 0.006321425 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 1.81856 # 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 -1.119993 0.905564 0.400811 2 6 0 -1.633128 -0.386811 -0.130527 3 6 0 -0.851808 -1.600499 0.196663 4 6 0 0.053738 -1.610013 1.206349 5 6 0 0.521969 -0.357576 1.758497 6 6 0 0.076985 0.826983 1.261720 7 6 0 -1.723525 2.084482 0.180358 8 6 0 -2.782669 -0.498430 -0.813790 9 1 0 -1.091356 -2.502768 -0.367459 10 1 0 0.522974 -2.529188 1.549321 11 1 0 1.306062 -0.397769 2.517059 12 1 0 0.492314 1.775127 1.608356 13 1 0 -1.368674 3.019852 0.586037 14 1 0 -3.158118 -1.439034 -1.191137 15 16 0 1.388504 0.366221 -0.817419 16 8 0 2.723042 0.511640 -0.351261 17 8 0 0.685861 -0.795222 -1.265328 18 1 0 -2.619528 2.196237 -0.412036 19 1 0 -3.427825 0.336586 -1.044720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488577 0.000000 3 C 2.528626 1.480051 0.000000 4 C 2.890444 2.475677 1.356307 0.000000 5 C 2.476867 2.865957 2.423107 1.446619 0.000000 6 C 1.476514 2.517168 2.808856 2.437736 1.359404 7 C 1.342646 2.492411 3.786719 4.226183 3.673746 8 C 2.492177 1.341921 2.442088 3.655377 4.190123 9 H 3.493964 2.197027 1.090737 2.141291 3.424085 10 H 3.976926 3.472815 2.140601 1.087518 2.181664 11 H 3.473172 3.955840 3.389277 2.180782 1.091711 12 H 2.194046 3.495024 3.897998 3.437024 2.138187 13 H 2.136905 3.491239 4.665448 4.883000 4.044281 14 H 3.490758 2.134868 2.696503 4.011632 4.838691 15 S 2.840341 3.188909 3.148864 3.127737 2.812492 16 O 3.935696 4.453330 4.188185 3.748699 3.170384 17 O 2.988277 2.613863 2.269430 2.678180 3.059724 18 H 2.138963 2.779275 4.232086 4.924740 4.593711 19 H 2.781974 2.140091 3.453866 4.580157 4.892929 6 7 8 9 10 6 C 0.000000 7 C 2.447955 0.000000 8 C 3.773868 2.963369 0.000000 9 H 3.886706 4.662897 2.660286 0.000000 10 H 3.397868 5.311005 4.542637 2.506154 0.000000 11 H 2.141617 4.560717 5.274695 4.301056 2.468338 12 H 1.091619 2.654208 4.664908 4.971141 4.304829 13 H 2.712038 1.079542 4.041931 5.611184 5.941220 14 H 4.649433 4.044036 1.080782 2.466065 4.716883 15 S 2.501041 3.692250 4.259850 3.818805 3.838488 16 O 3.114926 4.746410 5.616674 4.861743 4.207035 17 O 3.064025 4.023413 3.510367 2.623048 3.309897 18 H 3.456515 1.079927 2.729332 4.941452 6.004322 19 H 4.224197 2.731409 1.080188 3.738943 5.527253 11 12 13 14 15 11 H 0.000000 12 H 2.491868 0.000000 13 H 4.750072 2.461250 0.000000 14 H 5.896088 5.611920 5.122706 0.000000 15 S 3.421875 2.944921 4.075963 4.906158 0.000000 16 O 3.325976 3.226863 4.889969 6.252884 1.421070 17 O 3.853449 3.860339 4.712054 3.898227 1.429433 18 H 5.542447 3.734017 1.799758 3.756631 4.424660 19 H 5.969525 4.947292 3.754914 1.801946 4.821780 16 17 18 19 16 O 0.000000 17 O 2.587182 0.000000 18 H 5.602197 4.539001 0.000000 19 H 6.192308 4.272244 2.124131 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5064393 0.9058387 0.8413389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8126304280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000199 -0.000027 0.000112 Rot= 1.000000 0.000065 0.000045 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.388374314809E-03 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=7.61D-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 -0.001153861 -0.000521269 0.001628197 2 6 -0.001508480 -0.000559231 0.001843456 3 6 -0.004132449 -0.001328159 0.004459736 4 6 -0.000398210 -0.000322278 0.000597876 5 6 0.000054508 -0.000011760 0.000564174 6 6 -0.002958142 -0.000132632 0.004013733 7 6 0.000266494 -0.000271754 -0.000771028 8 6 0.000028392 0.000677090 -0.000826016 9 1 -0.000594801 -0.000156135 0.000629404 10 1 0.000086682 0.000017337 -0.000047103 11 1 0.000108121 -0.000024598 -0.000086963 12 1 -0.000353416 -0.000003187 0.000420064 13 1 0.000014978 -0.000013928 -0.000079030 14 1 -0.000058500 0.000075700 -0.000050501 15 16 0.005289084 -0.000562624 -0.005383415 16 8 0.001085689 0.001621285 0.000045862 17 8 0.003874479 0.001427841 -0.006445108 18 1 0.000150587 -0.000010278 -0.000223592 19 1 0.000198843 0.000098580 -0.000289745 ------------------------------------------------------------------- Cartesian Forces: Max 0.006445108 RMS 0.001862241 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 = 0.000000454 at pt 45 Maximum DWI gradient std dev = 0.005505369 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 2.12171 # 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 -1.124357 0.903497 0.406973 2 6 0 -1.638601 -0.388792 -0.123491 3 6 0 -0.866711 -1.605103 0.213007 4 6 0 0.052101 -1.611351 1.208488 5 6 0 0.522166 -0.357384 1.760639 6 6 0 0.066250 0.826262 1.276310 7 6 0 -1.722539 2.083589 0.177497 8 6 0 -2.782670 -0.496038 -0.816951 9 1 0 -1.117068 -2.510538 -0.341386 10 1 0 0.526859 -2.529204 1.547876 11 1 0 1.311148 -0.398969 2.513942 12 1 0 0.477307 1.774988 1.626318 13 1 0 -1.367771 3.019410 0.582229 14 1 0 -3.160459 -1.435857 -1.193850 15 16 0 1.395774 0.365367 -0.824911 16 8 0 2.726093 0.516197 -0.351092 17 8 0 0.696477 -0.791224 -1.282944 18 1 0 -2.613652 2.195933 -0.422198 19 1 0 -3.420272 0.341963 -1.057678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488574 0.000000 3 C 2.529245 1.479343 0.000000 4 C 2.889800 2.475337 1.354709 0.000000 5 C 2.476544 2.867027 2.425066 1.448539 0.000000 6 C 1.476231 2.518396 2.812928 2.438597 1.357737 7 C 1.342795 2.492050 3.786839 4.226686 3.674696 8 C 2.491323 1.342118 2.441667 3.658176 4.193463 9 H 3.495101 2.195741 1.090800 2.139534 3.426612 10 H 3.976381 3.473333 2.139596 1.087673 2.182222 11 H 3.473819 3.956915 3.390004 2.181577 1.091644 12 H 2.193542 3.495833 3.902415 3.438412 2.137069 13 H 2.137066 3.491022 4.666209 4.883870 4.045151 14 H 3.490119 2.134963 2.696141 4.015292 4.842916 15 S 2.856253 3.204400 3.174723 3.138086 2.823230 16 O 3.943429 4.463336 4.210269 3.756193 3.174877 17 O 3.007214 2.637968 2.311672 2.700938 3.079286 18 H 2.139138 2.778624 4.231212 4.925524 4.595384 19 H 2.780603 2.140341 3.453459 4.583483 4.896408 6 7 8 9 10 6 C 0.000000 7 C 2.447045 0.000000 8 C 3.774462 2.960959 0.000000 9 H 3.892482 4.662815 2.656803 0.000000 10 H 3.397802 5.311835 4.547433 2.504427 0.000000 11 H 2.140723 4.563478 5.278599 4.302076 2.467041 12 H 1.091584 2.652101 4.664179 4.977914 4.305192 13 H 2.710732 1.079550 4.039556 5.612151 5.942155 14 H 4.650863 4.041623 1.080759 2.461114 4.723217 15 S 2.528871 3.698782 4.266318 3.849546 3.842352 16 O 3.133583 4.746205 5.620330 4.891943 4.209178 17 O 3.092447 4.031015 3.522605 2.670491 3.326092 18 H 3.455836 1.079971 2.726005 4.939348 6.005906 19 H 4.223492 2.727859 1.080154 3.735584 5.532843 11 12 13 14 15 11 H 0.000000 12 H 2.491838 0.000000 13 H 4.753255 2.458255 0.000000 14 H 5.900689 5.612150 5.120312 0.000000 15 S 3.426268 2.973069 4.081809 4.913226 0.000000 16 O 3.323856 3.248346 4.888445 6.258774 1.420213 17 O 3.866268 3.885523 4.718148 3.911451 1.427064 18 H 5.546033 3.731975 1.799779 3.752912 4.425906 19 H 5.974260 4.944544 3.751103 1.801858 4.821724 16 17 18 19 16 O 0.000000 17 O 2.587863 0.000000 18 H 5.598165 4.541029 0.000000 19 H 6.189300 4.275802 2.119357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4984975 0.8999509 0.8384543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3506159040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000204 -0.000028 0.000112 Rot= 1.000000 0.000068 0.000052 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146465322592E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-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 -0.001196030 -0.000494400 0.001657418 2 6 -0.001539041 -0.000518415 0.001840725 3 6 -0.003757939 -0.001143689 0.004131312 4 6 -0.000417156 -0.000290744 0.000624182 5 6 0.000014904 -0.000060631 0.000546277 6 6 -0.002726226 -0.000201973 0.003666338 7 6 0.000271624 -0.000268759 -0.000748568 8 6 0.000045145 0.000633616 -0.000803246 9 1 -0.000549411 -0.000128943 0.000601268 10 1 0.000062860 0.000010359 -0.000032809 11 1 0.000092914 -0.000021301 -0.000073830 12 1 -0.000335967 -0.000013343 0.000397512 13 1 0.000023183 -0.000012157 -0.000088370 14 1 -0.000046035 0.000073718 -0.000064459 15 16 0.005089981 -0.000537608 -0.005157575 16 8 0.001040669 0.001597542 0.000062153 17 8 0.003588699 0.001300576 -0.006077733 18 1 0.000146263 -0.000012972 -0.000211009 19 1 0.000191564 0.000089125 -0.000269586 ------------------------------------------------------------------- Cartesian Forces: Max 0.006077733 RMS 0.001755623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005155525 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 2.42487 # 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 -1.129102 0.901396 0.413599 2 6 0 -1.644493 -0.390748 -0.116040 3 6 0 -0.881213 -1.609309 0.229111 4 6 0 0.050305 -1.612631 1.210940 5 6 0 0.522204 -0.357438 1.762851 6 6 0 0.055701 0.825303 1.290475 7 6 0 -1.721481 2.082673 0.174576 8 6 0 -2.782615 -0.493692 -0.820201 9 1 0 -1.142535 -2.517905 -0.315087 10 1 0 0.529868 -2.529399 1.546923 11 1 0 1.315815 -0.400109 2.511119 12 1 0 0.462211 1.774505 1.644375 13 1 0 -1.366450 3.019030 0.577841 14 1 0 -3.162392 -1.432612 -1.197273 15 16 0 1.403223 0.364519 -0.832542 16 8 0 2.729201 0.520956 -0.350873 17 8 0 0.706988 -0.787348 -1.300663 18 1 0 -2.607653 2.195532 -0.432370 19 1 0 -3.412618 0.347209 -1.070541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488550 0.000000 3 C 2.529649 1.478720 0.000000 4 C 2.889132 2.475118 1.353412 0.000000 5 C 2.476279 2.868085 2.426751 1.450105 0.000000 6 C 1.475961 2.519469 2.816316 2.439237 1.356334 7 C 1.342930 2.491625 3.786787 4.227120 3.675715 8 C 2.490509 1.342298 2.441513 3.661010 4.196731 9 H 3.496109 2.194624 1.090866 2.138024 3.428819 10 H 3.975796 3.473775 2.138771 1.087809 2.182681 11 H 3.474352 3.957963 3.390672 2.182244 1.091579 12 H 2.193036 3.496510 3.906143 3.439509 2.136075 13 H 2.137214 3.490754 4.666753 4.884700 4.046208 14 H 3.489522 2.135079 2.696214 4.019119 4.847121 15 S 2.872939 3.220617 3.200273 3.148861 2.834340 16 O 3.951665 4.473874 4.231962 3.764032 3.179661 17 O 3.026842 2.662721 2.353340 2.724054 3.099046 18 H 2.139291 2.777875 4.230244 4.926186 4.597027 19 H 2.779251 2.140543 3.453270 4.586716 4.899741 6 7 8 9 10 6 C 0.000000 7 C 2.446341 0.000000 8 C 3.775015 2.958588 0.000000 9 H 3.897517 4.662646 2.653760 0.000000 10 H 3.397738 5.312543 4.551914 2.502827 0.000000 11 H 2.139975 4.566049 5.282384 4.303020 2.466022 12 H 1.091549 2.650243 4.663448 4.983923 4.305538 13 H 2.709759 1.079553 4.037234 5.612941 5.943080 14 H 4.652224 4.039235 1.080733 2.456814 4.729305 15 S 2.556431 3.705417 4.272929 3.880336 3.846994 16 O 3.151865 4.745906 5.624047 4.922022 4.212287 17 O 3.120707 4.038664 3.534743 2.717889 3.342882 18 H 3.455311 1.080010 2.722673 4.937288 6.007213 19 H 4.222820 2.724352 1.080134 3.732676 5.537977 11 12 13 14 15 11 H 0.000000 12 H 2.491752 0.000000 13 H 4.756324 2.455675 0.000000 14 H 5.905300 5.612335 5.117964 0.000000 15 S 3.431088 3.001447 4.087383 4.920117 0.000000 16 O 3.322200 3.269807 4.886434 6.264479 1.419400 17 O 3.879472 3.911042 4.724027 3.924176 1.425018 18 H 5.549331 3.730174 1.799795 3.749166 4.427174 19 H 5.978700 4.941887 3.747345 1.801788 4.821750 16 17 18 19 16 O 0.000000 17 O 2.589036 0.000000 18 H 5.594002 4.542945 0.000000 19 H 6.186280 4.279174 2.114599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4905995 0.8940087 0.8355176 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8883366192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 0.000057 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247030777581E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-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=8.04D-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 -0.001201105 -0.000457073 0.001635922 2 6 -0.001529391 -0.000474116 0.001794071 3 6 -0.003406530 -0.000984620 0.003799902 4 6 -0.000449203 -0.000264823 0.000641240 5 6 -0.000032160 -0.000094342 0.000522689 6 6 -0.002484008 -0.000247373 0.003313954 7 6 0.000271916 -0.000260690 -0.000699435 8 6 0.000061063 0.000572205 -0.000754988 9 1 -0.000500261 -0.000104149 0.000564099 10 1 0.000041876 0.000005124 -0.000020299 11 1 0.000078394 -0.000018741 -0.000063221 12 1 -0.000312191 -0.000021065 0.000368149 13 1 0.000030081 -0.000011101 -0.000092485 14 1 -0.000033905 0.000068867 -0.000072381 15 16 0.004838199 -0.000499910 -0.004883047 16 8 0.000979649 0.001542544 0.000070417 17 8 0.003327574 0.001186269 -0.005684863 18 1 0.000138862 -0.000014695 -0.000193615 19 1 0.000181139 0.000077690 -0.000246109 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684863 RMS 0.001640936 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 = 0.000000093 at pt 33 Maximum DWI gradient std dev = 0.005105487 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 2.72804 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134161 0.899287 0.420579 2 6 0 -1.650730 -0.392668 -0.108260 3 6 0 -0.895397 -1.613187 0.245008 4 6 0 0.048257 -1.613877 1.213704 5 6 0 0.522030 -0.357692 1.765132 6 6 0 0.045363 0.824149 1.304204 7 6 0 -1.720359 2.081742 0.171679 8 6 0 -2.782510 -0.491453 -0.823463 9 1 0 -1.167630 -2.524844 -0.288749 10 1 0 0.532021 -2.529751 1.546472 11 1 0 1.320063 -0.401214 2.508538 12 1 0 0.447225 1.773715 1.662304 13 1 0 -1.364721 3.018688 0.573036 14 1 0 -3.163911 -1.429410 -1.201217 15 16 0 1.410829 0.363691 -0.840297 16 8 0 2.732346 0.525874 -0.350616 17 8 0 0.717503 -0.783555 -1.318503 18 1 0 -2.601609 2.195062 -0.442370 19 1 0 -3.404937 0.352223 -1.083200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488510 0.000000 3 C 2.529893 1.478172 0.000000 4 C 2.888451 2.474973 1.352351 0.000000 5 C 2.476043 2.869095 2.428198 1.451391 0.000000 6 C 1.475708 2.520403 2.819136 2.439706 1.355143 7 C 1.343049 2.491169 3.786614 4.227460 3.676716 8 C 2.489749 1.342460 2.441539 3.663758 4.199845 9 H 3.496990 2.193658 1.090929 2.136728 3.430733 10 H 3.975185 3.474141 2.138087 1.087928 2.183060 11 H 3.474779 3.958954 3.391270 2.182805 1.091514 12 H 2.192552 3.497074 3.909279 3.440377 2.135196 13 H 2.137349 3.490461 4.667133 4.885449 4.047328 14 H 3.488974 2.135207 2.696572 4.022921 4.851183 15 S 2.890267 3.237453 3.225618 3.160111 2.845807 16 O 3.960309 4.484842 4.253335 3.772262 3.184740 17 O 3.047133 2.688123 2.394640 2.747616 3.119034 18 H 2.139420 2.777076 4.229233 4.926701 4.598558 19 H 2.777959 2.140704 3.453225 4.589756 4.902861 6 7 8 9 10 6 C 0.000000 7 C 2.445798 0.000000 8 C 3.775532 2.956316 0.000000 9 H 3.901872 4.662418 2.651119 0.000000 10 H 3.397671 5.313110 4.556025 2.501374 0.000000 11 H 2.139344 4.568386 5.285970 4.303863 2.465208 12 H 1.091514 2.648634 4.662747 4.989185 4.305859 13 H 2.709049 1.079552 4.035025 5.613578 5.943936 14 H 4.653504 4.036939 1.080708 2.453102 4.735025 15 S 2.583680 3.712160 4.279678 3.911048 3.852399 16 O 3.169743 4.745535 5.627803 4.951820 4.216303 17 O 3.148820 4.046448 3.546896 2.765178 3.360310 18 H 3.454907 1.080046 2.719434 4.935322 6.008243 19 H 4.222201 2.720985 1.080124 3.730175 5.542615 11 12 13 14 15 11 H 0.000000 12 H 2.491641 0.000000 13 H 4.759197 2.453489 0.000000 14 H 5.909780 5.612492 5.115724 0.000000 15 S 3.436279 3.029804 4.092700 4.926837 0.000000 16 O 3.320963 3.291007 4.883975 6.269968 1.418625 17 O 3.893007 3.936735 4.729759 3.936529 1.423220 18 H 5.552298 3.728615 1.799806 3.745508 4.428535 19 H 5.982798 4.939391 3.743746 1.801732 4.821902 16 17 18 19 16 O 0.000000 17 O 2.590560 0.000000 18 H 5.589783 4.544917 0.000000 19 H 6.183290 4.282507 2.109989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4827536 0.8880274 0.8325244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4262728005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 0.000060 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340296244036E-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=1.87D-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=7.84D-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 -0.001176525 -0.000414351 0.001575313 2 6 -0.001489024 -0.000429220 0.001715103 3 6 -0.003084743 -0.000849460 0.003477783 4 6 -0.000490159 -0.000243539 0.000653529 5 6 -0.000083706 -0.000116556 0.000497873 6 6 -0.002243637 -0.000273082 0.002970186 7 6 0.000266018 -0.000249076 -0.000630319 8 6 0.000072218 0.000500355 -0.000687813 9 1 -0.000451252 -0.000082556 0.000522486 10 1 0.000023272 0.000001152 -0.000008907 11 1 0.000064578 -0.000016787 -0.000054220 12 1 -0.000284944 -0.000026418 0.000335225 13 1 0.000035169 -0.000010749 -0.000091750 14 1 -0.000023388 0.000062046 -0.000074516 15 16 0.004558417 -0.000449852 -0.004584889 16 8 0.000911652 0.001465225 0.000073311 17 8 0.003097915 0.001082912 -0.005293499 18 1 0.000129321 -0.000015415 -0.000173426 19 1 0.000168818 0.000065372 -0.000221469 ------------------------------------------------------------------- Cartesian Forces: Max 0.005293499 RMS 0.001524700 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 22 Maximum DWI gradient std dev = 0.005223082 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 3.03121 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139463 0.897193 0.427805 2 6 0 -1.657245 -0.394545 -0.100237 3 6 0 -0.909332 -1.616795 0.260723 4 6 0 0.045867 -1.615108 1.216798 5 6 0 0.521592 -0.358110 1.767490 6 6 0 0.035263 0.822835 1.317478 7 6 0 -1.719195 2.080805 0.168891 8 6 0 -2.782370 -0.489374 -0.826660 9 1 0 -1.192283 -2.531356 -0.262507 10 1 0 0.533303 -2.530246 1.546565 11 1 0 1.323866 -0.402306 2.506185 12 1 0 0.432512 1.772656 1.679915 13 1 0 -1.362625 3.018353 0.567997 14 1 0 -3.165056 -1.426352 -1.205471 15 16 0 1.418576 0.362904 -0.848164 16 8 0 2.735515 0.530905 -0.350330 17 8 0 0.728129 -0.779821 -1.336499 18 1 0 -2.595599 2.194552 -0.452032 19 1 0 -3.397297 0.356921 -1.095568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488460 0.000000 3 C 2.530022 1.477688 0.000000 4 C 2.887764 2.474863 1.351476 0.000000 5 C 2.475812 2.870028 2.429440 1.452453 0.000000 6 C 1.475476 2.521212 2.821486 2.440044 1.354126 7 C 1.343154 2.490708 3.786364 4.227686 3.677629 8 C 2.489055 1.342605 2.441669 3.666323 4.202738 9 H 3.497752 2.192825 1.090987 2.135620 3.432383 10 H 3.974558 3.474432 2.137517 1.088033 2.183374 11 H 3.475104 3.959863 3.391792 2.183275 1.091452 12 H 2.192104 3.497540 3.911908 3.441063 2.134424 13 H 2.137469 3.490159 4.667386 4.886078 4.048402 14 H 3.488478 2.135336 2.697088 4.026542 4.854998 15 S 2.908113 3.254812 3.250845 3.171897 2.857637 16 O 3.969271 4.496148 4.274449 3.780935 3.190136 17 O 3.068068 2.714183 2.435759 2.771735 3.139307 18 H 2.139529 2.776273 4.228224 4.927053 4.599917 19 H 2.776756 2.140833 3.453266 4.592528 4.905717 6 7 8 9 10 6 C 0.000000 7 C 2.445376 0.000000 8 C 3.776013 2.954197 0.000000 9 H 3.905614 4.662163 2.648836 0.000000 10 H 3.397598 5.313523 4.559719 2.500078 0.000000 11 H 2.138806 4.570449 5.289292 4.304593 2.464547 12 H 1.091479 2.647261 4.662098 4.993744 4.306147 13 H 2.708526 1.079548 4.032976 5.614092 5.944669 14 H 4.654691 4.034790 1.080682 2.449907 4.740268 15 S 2.610573 3.719031 4.286582 3.941614 3.858595 16 O 3.187188 4.745127 5.631600 4.981241 4.221208 17 O 3.176816 4.054476 3.559199 2.812351 3.378462 18 H 3.454592 1.080077 2.716374 4.933500 6.009004 19 H 4.221650 2.717840 1.080122 3.728031 5.546730 11 12 13 14 15 11 H 0.000000 12 H 2.491524 0.000000 13 H 4.761798 2.451661 0.000000 14 H 5.914007 5.612628 5.113643 0.000000 15 S 3.441827 3.057925 4.097804 4.933435 0.000000 16 O 3.320138 3.311747 4.881135 6.275258 1.417883 17 O 3.906871 3.962484 4.735450 3.948678 1.421622 18 H 5.554901 3.727284 1.799814 3.742045 4.430062 19 H 5.986520 4.937109 3.740395 1.801688 4.822227 16 17 18 19 16 O 0.000000 17 O 2.592322 0.000000 18 H 5.585592 4.547125 0.000000 19 H 6.180375 4.285950 2.105646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4749633 0.8820144 0.8294663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9643627382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426334635421E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001129569 -0.000370154 0.001486602 2 6 -0.001426318 -0.000385558 0.001613849 3 6 -0.002792816 -0.000734750 0.003170705 4 6 -0.000535762 -0.000226055 0.000664282 5 6 -0.000136854 -0.000130733 0.000475122 6 6 -0.002011914 -0.000283627 0.002642087 7 6 0.000252918 -0.000235193 -0.000547866 8 6 0.000076102 0.000424582 -0.000607914 9 1 -0.000404482 -0.000064246 0.000479380 10 1 0.000006674 -0.000001960 0.000001844 11 1 0.000051484 -0.000015331 -0.000046094 12 1 -0.000256180 -0.000029648 0.000300885 13 1 0.000038228 -0.000010929 -0.000087015 14 1 -0.000015175 0.000054109 -0.000071800 15 16 0.004267713 -0.000390223 -0.004280236 16 8 0.000842318 0.001373080 0.000073012 17 8 0.002899893 0.000988890 -0.004917975 18 1 0.000118298 -0.000015278 -0.000151952 19 1 0.000155442 0.000053027 -0.000196917 ------------------------------------------------------------------- Cartesian Forces: Max 0.004917975 RMS 0.001410914 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 = 0.005417454 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 3.33438 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.144942 0.895134 0.435175 2 6 0 -1.663976 -0.396371 -0.092052 3 6 0 -0.923069 -1.620175 0.276265 4 6 0 0.043058 -1.616343 1.220251 5 6 0 0.520840 -0.358667 1.769945 6 6 0 0.025428 0.821394 1.330270 7 6 0 -1.718022 2.079865 0.166296 8 6 0 -2.782225 -0.487494 -0.829715 9 1 0 -1.216450 -2.537450 -0.236470 10 1 0 0.533671 -2.530878 1.547272 11 1 0 1.327182 -0.403404 2.504074 12 1 0 0.418218 1.771367 1.697034 13 1 0 -1.360225 3.017998 0.562907 14 1 0 -3.165897 -1.423518 -1.209819 15 16 0 1.426452 0.362181 -0.856137 16 8 0 2.738706 0.536010 -0.350020 17 8 0 0.738971 -0.776129 -1.354694 18 1 0 -2.589706 2.194031 -0.461206 19 1 0 -3.389766 0.361245 -1.107569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488405 0.000000 3 C 2.530070 1.477260 0.000000 4 C 2.887075 2.474760 1.350750 0.000000 5 C 2.475572 2.870867 2.430505 1.453336 0.000000 6 C 1.475263 2.521912 2.823443 2.440282 1.353252 7 C 1.343244 2.490263 3.786071 4.227786 3.678401 8 C 2.488433 1.342732 2.441847 3.668635 4.205361 9 H 3.498407 2.192112 1.091038 2.134675 3.433798 10 H 3.973922 3.474645 2.137038 1.088126 2.183632 11 H 3.475333 3.960675 3.392240 2.183666 1.091391 12 H 2.191699 3.497921 3.914102 3.441605 2.133751 13 H 2.137573 3.489865 4.667539 4.886555 4.049347 14 H 3.488037 2.135462 2.697665 4.029865 4.858490 15 S 2.926362 3.272609 3.276021 3.184293 2.869853 16 O 3.978471 4.507715 4.295342 3.790105 3.195877 17 O 3.089641 2.740919 2.476857 2.796533 3.159940 18 H 2.139621 2.775507 4.227258 4.927240 4.601065 19 H 2.775667 2.140936 3.453348 4.594984 4.908278 6 7 8 9 10 6 C 0.000000 7 C 2.445037 0.000000 8 C 3.776458 2.952270 0.000000 9 H 3.908807 4.661908 2.646868 0.000000 10 H 3.397518 5.313771 4.562965 2.498941 0.000000 11 H 2.138342 4.572209 5.292300 4.305206 2.463996 12 H 1.091444 2.646102 4.661518 4.997648 4.306399 13 H 2.708127 1.079543 4.031124 5.614506 5.945237 14 H 4.655774 4.032831 1.080659 2.447160 4.744955 15 S 2.637066 3.726060 4.293670 3.971999 3.865646 16 O 3.204169 4.744734 5.635455 5.010221 4.227020 17 O 3.204724 4.062872 3.571797 2.859431 3.397454 18 H 3.454338 1.080105 2.713566 4.931861 6.009512 19 H 4.221178 2.714979 1.080124 3.726198 5.550308 11 12 13 14 15 11 H 0.000000 12 H 2.491416 0.000000 13 H 4.764061 2.450142 0.000000 14 H 5.917887 5.612750 5.111759 0.000000 15 S 3.447752 3.085616 4.102757 4.939987 0.000000 16 O 3.319752 3.331847 4.878006 6.280393 1.417174 17 O 3.921098 3.988191 4.741226 3.960820 1.420189 18 H 5.557119 3.726159 1.799821 3.738861 4.431836 19 H 5.989845 4.935077 3.737360 1.801653 4.822776 16 17 18 19 16 O 0.000000 17 O 2.594228 0.000000 18 H 5.581521 4.549755 0.000000 19 H 6.177588 4.289657 2.101662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4672307 0.8759713 0.8263322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5022242602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505406173124E-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=1.09D-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=7.39D-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=2.62D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001066767 -0.000327276 0.001379523 2 6 -0.001348284 -0.000344248 0.001498735 3 6 -0.002528392 -0.000636819 0.002880914 4 6 -0.000582172 -0.000211722 0.000675393 5 6 -0.000189056 -0.000139706 0.000456489 6 6 -0.001792483 -0.000282998 0.002333268 7 6 0.000232213 -0.000220063 -0.000458145 8 6 0.000071671 0.000350064 -0.000520759 9 1 -0.000360927 -0.000048990 0.000436531 10 1 -0.000008147 -0.000004505 0.000012196 11 1 0.000039179 -0.000014289 -0.000038366 12 1 -0.000227184 -0.000031051 0.000266524 13 1 0.000039266 -0.000011409 -0.000079342 14 1 -0.000009485 0.000045801 -0.000065477 15 16 0.003977727 -0.000324971 -0.003980530 16 8 0.000774914 0.001272286 0.000071152 17 8 0.002730149 0.000903110 -0.004564640 18 1 0.000106239 -0.000014523 -0.000130306 19 1 0.000141540 0.000041308 -0.000173162 ------------------------------------------------------------------- Cartesian Forces: Max 0.004564640 RMS 0.001302007 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 = 0.005627898 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 3.63755 # 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 -1.150539 0.893120 0.442596 2 6 0 -1.670866 -0.398143 -0.083782 3 6 0 -0.936641 -1.623359 0.291633 4 6 0 0.039757 -1.617595 1.224104 5 6 0 0.519728 -0.359347 1.772525 6 6 0 0.015891 0.819854 1.342544 7 6 0 -1.716882 2.078924 0.163968 8 6 0 -2.782115 -0.485842 -0.832554 9 1 0 -1.240095 -2.543140 -0.210735 10 1 0 0.533071 -2.531646 1.548681 11 1 0 1.329960 -0.404524 2.502245 12 1 0 0.404478 1.769887 1.713496 13 1 0 -1.357605 3.017597 0.557942 14 1 0 -3.166530 -1.420969 -1.214054 15 16 0 1.434449 0.361542 -0.864215 16 8 0 2.741918 0.541149 -0.349688 17 8 0 0.750124 -0.772470 -1.373126 18 1 0 -2.584025 2.193520 -0.469756 19 1 0 -3.382415 0.365154 -1.119125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488346 0.000000 3 C 2.530061 1.476881 0.000000 4 C 2.886390 2.474643 1.350144 0.000000 5 C 2.475313 2.871599 2.431415 1.454072 0.000000 6 C 1.475070 2.522513 2.825070 2.440441 1.352497 7 C 1.343320 2.489851 3.785759 4.227756 3.679001 8 C 2.487888 1.342843 2.442031 3.670650 4.207685 9 H 3.498964 2.191505 1.091080 2.133874 3.435004 10 H 3.973284 3.474781 2.136634 1.088209 2.183842 11 H 3.475472 3.961380 3.392616 2.183990 1.091333 12 H 2.191343 3.498230 3.915918 3.442028 2.133167 13 H 2.137658 3.489588 4.667612 4.886859 4.050104 14 H 3.487652 2.135579 2.698233 4.032809 4.861604 15 S 2.944909 3.290772 3.301194 3.197378 2.882497 16 O 3.987833 4.519473 4.316038 3.799825 3.202001 17 O 3.111841 2.768343 2.518056 2.822137 3.181017 18 H 2.139698 2.774806 4.226364 4.927270 4.601982 19 H 2.774706 2.141018 3.453438 4.597095 4.910526 6 7 8 9 10 6 C 0.000000 7 C 2.444750 0.000000 8 C 3.776868 2.950560 0.000000 9 H 3.911509 4.661674 2.645177 0.000000 10 H 3.397428 5.313857 4.565748 2.497958 0.000000 11 H 2.137939 4.573652 5.294966 4.305708 2.463527 12 H 1.091407 2.645130 4.661015 5.000949 4.306609 13 H 2.707798 1.079538 4.029491 5.614844 5.945613 14 H 4.656746 4.031088 1.080638 2.444805 4.749037 15 S 2.663107 3.733289 4.300986 4.002174 3.873639 16 O 3.220644 4.744417 5.639398 5.038707 4.233778 17 O 3.232562 4.071760 3.584842 2.906440 3.417420 18 H 3.454121 1.080127 2.711059 4.930435 6.009789 19 H 4.220788 2.712441 1.080129 3.724632 5.553348 11 12 13 14 15 11 H 0.000000 12 H 2.491325 0.000000 13 H 4.765945 2.448882 0.000000 14 H 5.921356 5.612861 5.110093 0.000000 15 S 3.454103 3.112694 4.107642 4.946589 0.000000 16 O 3.319856 3.351141 4.874697 6.285443 1.416499 17 O 3.935745 4.013761 4.747226 3.973165 1.418899 18 H 5.558947 3.725212 1.799826 3.736016 4.433945 19 H 5.992763 4.933313 3.734684 1.801625 4.823606 16 17 18 19 16 O 0.000000 17 O 2.596201 0.000000 18 H 5.577671 4.552991 0.000000 19 H 6.174987 4.293785 2.098101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4595585 0.8698961 0.8231093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0393398533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 0.000060 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577882166607E-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 -0.000993700 -0.000287506 0.001262243 2 6 -0.001260534 -0.000305927 0.001376633 3 6 -0.002288413 -0.000552474 0.002608870 4 6 -0.000626115 -0.000200002 0.000687522 5 6 -0.000238222 -0.000145583 0.000442871 6 6 -0.001587199 -0.000274419 0.002045613 7 6 0.000204194 -0.000204433 -0.000366370 8 6 0.000059100 0.000280562 -0.000431016 9 1 -0.000320938 -0.000036464 0.000394911 10 1 -0.000021295 -0.000006665 0.000022197 11 1 0.000027771 -0.000013599 -0.000030785 12 1 -0.000198808 -0.000030928 0.000233067 13 1 0.000038451 -0.000011971 -0.000069814 14 1 -0.000006196 0.000037696 -0.000056810 15 16 0.003696212 -0.000258180 -0.003693133 16 8 0.000711122 0.001167814 0.000068850 17 8 0.002583624 0.000824790 -0.004234983 18 1 0.000093492 -0.000013395 -0.000109280 19 1 0.000127457 0.000030684 -0.000150586 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234983 RMS 0.001199380 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 = 0.005812210 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 3.94071 # 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 -1.156194 0.891163 0.449983 2 6 0 -1.677863 -0.399856 -0.075496 3 6 0 -0.950061 -1.626370 0.306809 4 6 0 0.035904 -1.618879 1.228401 5 6 0 0.518216 -0.360139 1.775268 6 6 0 0.006686 0.818237 1.354259 7 6 0 -1.715828 2.077982 0.161976 8 6 0 -2.782088 -0.484434 -0.835110 9 1 0 -1.263180 -2.548438 -0.185403 10 1 0 0.531440 -2.532555 1.550888 11 1 0 1.332145 -0.405682 2.500754 12 1 0 0.391419 1.768254 1.729139 13 1 0 -1.354863 3.017130 0.553253 14 1 0 -3.167066 -1.418740 -1.217995 15 16 0 1.442564 0.361006 -0.872398 16 8 0 2.745150 0.546288 -0.349332 17 8 0 0.761670 -0.768839 -1.391824 18 1 0 -2.578656 2.193028 -0.477561 19 1 0 -3.375320 0.368629 -1.130157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488287 0.000000 3 C 2.530013 1.476546 0.000000 4 C 2.885714 2.474502 1.349635 0.000000 5 C 2.475033 2.872223 2.432191 1.454687 0.000000 6 C 1.474897 2.523025 2.826415 2.440539 1.351844 7 C 1.343383 2.489481 3.785446 4.227601 3.679416 8 C 2.487421 1.342937 2.442196 3.672346 4.209695 9 H 3.499431 2.190992 1.091112 2.133200 3.436023 10 H 3.972650 3.474845 2.136294 1.088282 2.184013 11 H 3.475529 3.961975 3.392925 2.184255 1.091276 12 H 2.191035 3.498476 3.917405 3.442353 2.132665 13 H 2.137725 3.489334 4.667622 4.886987 4.050641 14 H 3.487322 2.135686 2.698749 4.035335 4.864315 15 S 2.963664 3.309233 3.326386 3.211229 2.895618 16 O 3.997291 4.531359 4.336537 3.810145 3.208547 17 O 3.134656 2.796460 2.559441 2.848664 3.202620 18 H 2.139764 2.774191 4.225560 4.927156 4.602664 19 H 2.773879 2.141084 3.453516 4.598851 4.912456 6 7 8 9 10 6 C 0.000000 7 C 2.444494 0.000000 8 C 3.777241 2.949079 0.000000 9 H 3.913773 4.661473 2.643732 0.000000 10 H 3.397328 5.313788 4.568069 2.497122 0.000000 11 H 2.137586 4.574780 5.297273 4.306106 2.463120 12 H 1.091369 2.644320 4.660592 5.003698 4.306778 13 H 2.707500 1.079534 4.028085 5.615120 5.945791 14 H 4.657602 4.029576 1.080619 2.442795 4.752499 15 S 2.688644 3.740772 4.308578 4.032106 3.882674 16 O 3.236567 4.744244 5.643468 5.066647 4.241536 17 O 3.260335 4.081260 3.598478 2.953378 3.438496 18 H 3.453926 1.080146 2.708879 4.929233 6.009862 19 H 4.220478 2.710242 1.080135 3.723302 5.555866 11 12 13 14 15 11 H 0.000000 12 H 2.491255 0.000000 13 H 4.767433 2.447837 0.000000 14 H 5.924380 5.612962 5.108654 0.000000 15 S 3.460947 3.138988 4.112551 4.953345 0.000000 16 O 3.320515 3.369465 4.871328 6.290486 1.415860 17 O 3.950884 4.039101 4.753588 3.985920 1.417734 18 H 5.560398 3.724421 1.799831 3.733543 4.436486 19 H 5.995273 4.931820 3.732382 1.801603 4.824780 16 17 18 19 16 O 0.000000 17 O 2.598181 0.000000 18 H 5.574147 4.557007 0.000000 19 H 6.172634 4.298487 2.094991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4519514 0.8637854 0.8197843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5752092203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000216 -0.000061 0.000160 Rot= 1.000000 0.000072 0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644195826737E-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=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000914934 -0.000251807 0.001141323 2 6 -0.001167495 -0.000270861 0.001252906 3 6 -0.002069906 -0.000479216 0.002354266 4 6 -0.000664936 -0.000190400 0.000700291 5 6 -0.000282711 -0.000149722 0.000434194 6 6 -0.001397003 -0.000260410 0.001780193 7 6 0.000169821 -0.000188800 -0.000276743 8 6 0.000039483 0.000218474 -0.000342516 9 1 -0.000284548 -0.000026378 0.000355030 10 1 -0.000032793 -0.000008534 0.000031734 11 1 0.000017364 -0.000013205 -0.000023281 12 1 -0.000171641 -0.000029586 0.000201165 13 1 0.000036059 -0.000012440 -0.000059378 14 1 -0.000004975 0.000030209 -0.000046915 15 16 0.003428124 -0.000193467 -0.003422510 16 8 0.000651583 0.001063522 0.000066779 17 8 0.002454711 0.000753277 -0.003927687 18 1 0.000080366 -0.000012101 -0.000089442 19 1 0.000113431 0.000021443 -0.000129408 ------------------------------------------------------------------- Cartesian Forces: Max 0.003927687 RMS 0.001103736 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 = 0.005940128 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 4.24387 # 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 -1.161858 0.889269 0.457264 2 6 0 -1.684917 -0.401507 -0.067261 3 6 0 -0.963329 -1.629222 0.321764 4 6 0 0.031452 -1.620207 1.233188 5 6 0 0.516271 -0.361038 1.778213 6 6 0 -0.002151 0.816566 1.365372 7 6 0 -1.714920 2.077038 0.160376 8 6 0 -2.782195 -0.483271 -0.837320 9 1 0 -1.285659 -2.553354 -0.160581 10 1 0 0.528725 -2.533612 1.553988 11 1 0 1.333685 -0.406895 2.499668 12 1 0 0.379158 1.766506 1.743815 13 1 0 -1.352110 3.016586 0.548968 14 1 0 -3.167618 -1.416849 -1.221489 15 16 0 1.450794 0.360588 -0.880690 16 8 0 2.748405 0.551397 -0.348947 17 8 0 0.773673 -0.765234 -1.410804 18 1 0 -2.573707 2.192559 -0.484514 19 1 0 -3.368558 0.371666 -1.140581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488228 0.000000 3 C 2.529935 1.476249 0.000000 4 C 2.885051 2.474332 1.349208 0.000000 5 C 2.474730 2.872741 2.432848 1.455201 0.000000 6 C 1.474743 2.523458 2.827518 2.440587 1.351277 7 C 1.343434 2.489158 3.785142 4.227335 3.679650 8 C 2.487028 1.343017 2.442325 3.673722 4.211393 9 H 3.499817 2.190562 1.091135 2.132636 3.436878 10 H 3.972026 3.474842 2.136006 1.088348 2.184149 11 H 3.475513 3.962462 3.393172 2.184470 1.091222 12 H 2.190773 3.498669 3.918605 3.442596 2.132235 13 H 2.137775 3.489106 4.667580 4.886947 4.050954 14 H 3.487043 2.135782 2.699189 4.037430 4.866620 15 S 2.982545 3.327933 3.351601 3.225920 2.909269 16 O 4.006780 4.543315 4.356824 3.821106 3.215552 17 O 3.158059 2.825255 2.601046 2.876206 3.224820 18 H 2.139820 2.773667 4.224857 4.926920 4.603125 19 H 2.773184 2.141135 3.453568 4.600261 4.914073 6 7 8 9 10 6 C 0.000000 7 C 2.444255 0.000000 8 C 3.777575 2.947823 0.000000 9 H 3.915647 4.661311 2.642506 0.000000 10 H 3.397219 5.313585 4.569950 2.496423 0.000000 11 H 2.137274 4.575609 5.299225 4.306411 2.462761 12 H 1.091330 2.643648 4.660248 5.005950 4.306903 13 H 2.707211 1.079530 4.026902 5.615346 5.945780 14 H 4.658345 4.028291 1.080604 2.441094 4.755353 15 S 2.713625 3.748569 4.316500 4.061747 3.892848 16 O 3.251886 4.744287 5.647706 5.093980 4.250344 17 O 3.288030 4.091480 3.612836 3.000213 3.460802 18 H 3.453742 1.080159 2.707029 4.928255 6.009764 19 H 4.220241 2.708377 1.080142 3.722178 5.557891 11 12 13 14 15 11 H 0.000000 12 H 2.491206 0.000000 13 H 4.768537 2.446967 0.000000 14 H 5.926950 5.613056 5.107439 0.000000 15 S 3.468366 3.164338 4.117587 4.960358 0.000000 16 O 3.321802 3.386661 4.868021 6.295605 1.415257 17 O 3.966586 4.064107 4.760443 3.999277 1.416682 18 H 5.561494 3.723760 1.799835 3.731446 4.439560 19 H 5.997387 4.930588 3.730448 1.801585 4.826368 16 17 18 19 16 O 0.000000 17 O 2.600120 0.000000 18 H 5.571057 4.561963 0.000000 19 H 6.170593 4.303910 2.092335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4444167 0.8576367 0.8163442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1094666260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 0.000055 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704808752903E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000834132 -0.000220531 0.001021779 2 6 -0.001072559 -0.000239102 0.001131551 3 6 -0.001870339 -0.000415203 0.002116583 4 6 -0.000696573 -0.000182384 0.000712567 5 6 -0.000321340 -0.000152880 0.000429653 6 6 -0.001222402 -0.000242924 0.001537699 7 6 0.000130625 -0.000173455 -0.000192437 8 6 0.000014492 0.000165028 -0.000258285 9 1 -0.000251640 -0.000018408 0.000317181 10 1 -0.000042631 -0.000010132 0.000040604 11 1 0.000008055 -0.000013046 -0.000015899 12 1 -0.000146122 -0.000027339 0.000171303 13 1 0.000032425 -0.000012700 -0.000048792 14 1 -0.000005382 0.000023594 -0.000036694 15 16 0.003176386 -0.000133639 -0.003171079 16 8 0.000596324 0.000962273 0.000065238 17 8 0.002337975 0.000687909 -0.003640015 18 1 0.000067182 -0.000010788 -0.000071180 19 1 0.000099656 0.000013726 -0.000109777 ------------------------------------------------------------------- Cartesian Forces: Max 0.003640015 RMS 0.001015283 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 = 0.005993875 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 4.54702 # 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 -1.167483 0.887443 0.464375 2 6 0 -1.691984 -0.403095 -0.059134 3 6 0 -0.976429 -1.631925 0.336457 4 6 0 0.026369 -1.621591 1.238501 5 6 0 0.513867 -0.362042 1.781402 6 6 0 -0.010584 0.814858 1.375844 7 6 0 -1.714218 2.076090 0.159216 8 6 0 -2.782486 -0.482348 -0.839132 9 1 0 -1.307482 -2.557898 -0.136387 10 1 0 0.524883 -2.534822 1.558065 11 1 0 1.334533 -0.408179 2.499056 12 1 0 0.367799 1.764681 1.757391 13 1 0 -1.349456 3.015958 0.545190 14 1 0 -3.168297 -1.415291 -1.224417 15 16 0 1.459140 0.360296 -0.889099 16 8 0 2.751681 0.556448 -0.348529 17 8 0 0.786175 -0.761658 -1.430059 18 1 0 -2.569285 2.192108 -0.490527 19 1 0 -3.362209 0.374278 -1.150312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488170 0.000000 3 C 2.529837 1.475986 0.000000 4 C 2.884407 2.474131 1.348849 0.000000 5 C 2.474411 2.873158 2.433403 1.455631 0.000000 6 C 1.474604 2.523821 2.828414 2.440597 1.350785 7 C 1.343474 2.488880 3.784854 4.226978 3.679720 8 C 2.486703 1.343084 2.442413 3.674793 4.212793 9 H 3.500127 2.190203 1.091148 2.132169 3.437588 10 H 3.971417 3.474779 2.135764 1.088406 2.184257 11 H 3.475435 3.962848 3.393366 2.184643 1.091168 12 H 2.190554 3.498817 3.919557 3.442769 2.131868 13 H 2.137808 3.488904 4.667497 4.886761 4.051058 14 H 3.486812 2.135867 2.699545 4.039110 4.868533 15 S 3.001487 3.346818 3.376822 3.241511 2.923506 16 O 4.016244 4.555285 4.376869 3.832734 3.223048 17 O 3.182010 2.854693 2.642861 2.904824 3.247665 18 H 2.139869 2.773235 4.224253 4.926586 4.603387 19 H 2.772612 2.141175 3.453589 4.601346 4.915393 6 7 8 9 10 6 C 0.000000 7 C 2.444025 0.000000 8 C 3.777870 2.946778 0.000000 9 H 3.917176 4.661186 2.641477 0.000000 10 H 3.397100 5.313272 4.571422 2.495848 0.000000 11 H 2.136999 4.576169 5.300835 4.306634 2.462440 12 H 1.091291 2.643092 4.659975 5.007759 4.306986 13 H 2.706918 1.079527 4.025924 5.615530 5.945605 14 H 4.658977 4.027222 1.080591 2.439671 4.757639 15 S 2.738006 3.756742 4.324806 4.091043 3.904249 16 O 3.266549 4.744614 5.652150 5.120640 4.260244 17 O 3.315617 4.102508 3.628024 3.046878 3.484432 18 H 3.453564 1.080169 2.705493 4.927486 6.009532 19 H 4.220067 2.706825 1.080148 3.721237 5.559465 11 12 13 14 15 11 H 0.000000 12 H 2.491176 0.000000 13 H 4.769287 2.446240 0.000000 14 H 5.929081 5.613143 5.106432 0.000000 15 S 3.476445 3.188609 4.122855 4.967728 0.000000 16 O 3.323786 3.402590 4.864899 6.300878 1.414691 17 O 3.982912 4.088675 4.767904 4.013400 1.415733 18 H 5.562274 3.723210 1.799839 3.729709 4.443265 19 H 5.999126 4.929596 3.728857 1.801569 4.828441 16 17 18 19 16 O 0.000000 17 O 2.601984 0.000000 18 H 5.568503 4.567993 0.000000 19 H 6.168930 4.310186 2.090108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4369645 0.8514492 0.8127775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6419617458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 0.000051 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760186952027E-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=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000754158 -0.000193580 0.000907257 2 6 -0.000978330 -0.000210544 0.001015404 3 6 -0.001687669 -0.000359067 0.001895382 4 6 -0.000719558 -0.000175406 0.000722759 5 6 -0.000353354 -0.000155288 0.000427997 6 6 -0.001063686 -0.000223518 0.001318607 7 6 0.000088525 -0.000158547 -0.000115652 8 6 -0.000013914 0.000120527 -0.000180620 9 1 -0.000222035 -0.000012304 0.000281546 10 1 -0.000050787 -0.000011428 0.000048549 11 1 -0.000000095 -0.000013056 -0.000008762 12 1 -0.000122602 -0.000024511 0.000143849 13 1 0.000027913 -0.000012698 -0.000038611 14 1 -0.000006941 0.000017969 -0.000026817 15 16 0.002942445 -0.000080557 -0.002939820 16 8 0.000545041 0.000866053 0.000064253 17 8 0.002228622 0.000627944 -0.003368773 18 1 0.000054280 -0.000009542 -0.000054737 19 1 0.000086303 0.000007553 -0.000091810 ------------------------------------------------------------------- Cartesian Forces: Max 0.003368773 RMS 0.000933886 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 = 0.005962841 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 4.85016 # 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 -1.173031 0.885685 0.471268 2 6 0 -1.699022 -0.404616 -0.051166 3 6 0 -0.989337 -1.634485 0.350842 4 6 0 0.020641 -1.623038 1.244368 5 6 0 0.510991 -0.363150 1.784872 6 6 0 -0.018586 0.813129 1.385646 7 6 0 -1.713781 2.075135 0.158526 8 6 0 -2.783010 -0.481647 -0.840508 9 1 0 -1.328593 -2.562079 -0.112938 10 1 0 0.519896 -2.536191 1.563177 11 1 0 1.334657 -0.409546 2.498984 12 1 0 0.357423 1.762813 1.769763 13 1 0 -1.347011 3.015246 0.541992 14 1 0 -3.169203 -1.414048 -1.226691 15 16 0 1.467604 0.360137 -0.897632 16 8 0 2.754977 0.561419 -0.348071 17 8 0 0.799198 -0.758115 -1.449560 18 1 0 -2.565487 2.191664 -0.495535 19 1 0 -3.356349 0.376491 -1.159274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488113 0.000000 3 C 2.529724 1.475751 0.000000 4 C 2.883788 2.473904 1.348545 0.000000 5 C 2.474080 2.873484 2.433869 1.455990 0.000000 6 C 1.474481 2.524123 2.829132 2.440575 1.350357 7 C 1.343506 2.488644 3.784585 4.226554 3.679652 8 C 2.486441 1.343139 2.442460 3.675587 4.213917 9 H 3.500368 2.189905 1.091154 2.131785 3.438174 10 H 3.970832 3.474668 2.135560 1.088459 2.184339 11 H 3.475307 3.963143 3.393514 2.184780 1.091116 12 H 2.190373 3.498928 3.920298 3.442885 2.131556 13 H 2.137826 3.488725 4.667384 4.886460 4.050985 14 H 3.486623 2.135941 2.699819 4.040410 4.870085 15 S 3.020437 3.365839 3.402023 3.258044 2.938380 16 O 4.025631 4.567218 4.396630 3.845037 3.231059 17 O 3.206454 2.884714 2.684832 2.934534 3.271178 18 H 2.139911 2.772885 4.223744 4.926182 4.603481 19 H 2.772151 2.141205 3.453580 4.602137 4.916439 6 7 8 9 10 6 C 0.000000 7 C 2.443802 0.000000 8 C 3.778127 2.945921 0.000000 9 H 3.918405 4.661096 2.640622 0.000000 10 H 3.396973 5.312879 4.572531 2.495384 0.000000 11 H 2.136755 4.576500 5.302130 4.306789 2.462151 12 H 1.091252 2.642634 4.659768 5.009183 4.307031 13 H 2.706619 1.079526 4.025129 5.615677 5.945302 14 H 4.659507 4.026348 1.080580 2.438497 4.759414 15 S 2.761760 3.765355 4.333542 4.119928 3.916943 16 O 3.280515 4.745289 5.656835 5.146559 4.271258 17 O 3.343048 4.114403 3.644118 3.093273 3.509437 18 H 3.453390 1.080175 2.704240 4.926901 6.009201 19 H 4.219944 2.705553 1.080153 3.720458 5.560641 11 12 13 14 15 11 H 0.000000 12 H 2.491163 0.000000 13 H 4.769734 2.445630 0.000000 14 H 5.930804 5.613224 5.105612 0.000000 15 S 3.485267 3.211697 4.128460 4.975539 0.000000 16 O 3.326530 3.417137 4.862076 6.306374 1.414164 17 O 3.999902 4.112698 4.776060 4.028415 1.414878 18 H 5.562783 3.722753 1.799843 3.728300 4.447695 19 H 6.000520 4.928818 3.727569 1.801554 4.831070 16 17 18 19 16 O 0.000000 17 O 2.603751 0.000000 18 H 5.566576 4.575201 0.000000 19 H 6.167702 4.317426 2.088268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4296074 0.8452256 0.8090748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1727957580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 0.000047 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.810783308350E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000677208 -0.000170580 0.000800284 2 6 -0.000886834 -0.000184991 0.000906317 3 6 -0.001520285 -0.000309834 0.001690435 4 6 -0.000733006 -0.000168913 0.000729089 5 6 -0.000378378 -0.000156813 0.000427755 6 6 -0.000920998 -0.000203444 0.001123153 7 6 0.000045628 -0.000144158 -0.000047759 8 6 -0.000043712 0.000084624 -0.000111129 9 1 -0.000195528 -0.000007802 0.000248283 10 1 -0.000057268 -0.000012372 0.000055314 11 1 -0.000007065 -0.000013154 -0.000002026 12 1 -0.000101362 -0.000021431 0.000119072 13 1 0.000022888 -0.000012423 -0.000029187 14 1 -0.000009203 0.000013355 -0.000017729 15 16 0.002726733 -0.000035131 -0.002728695 16 8 0.000497295 0.000776094 0.000063673 17 8 0.002122746 0.000572547 -0.003111004 18 1 0.000042005 -0.000008402 -0.000040248 19 1 0.000073554 0.000002828 -0.000075598 ------------------------------------------------------------------- Cartesian Forces: Max 0.003111004 RMS 0.000859183 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 = 0.005850808 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 5.15330 # 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 -1.178472 0.883999 0.477906 2 6 0 -1.705997 -0.406069 -0.043400 3 6 0 -1.002024 -1.636908 0.364868 4 6 0 0.014274 -1.624553 1.250798 5 6 0 0.507636 -0.364361 1.788652 6 6 0 -0.026138 0.811392 1.394763 7 6 0 -1.713662 2.074172 0.158329 8 6 0 -2.783807 -0.481148 -0.841419 9 1 0 -1.348943 -2.565909 -0.090346 10 1 0 0.513773 -2.537717 1.569355 11 1 0 1.334034 -0.411008 2.499508 12 1 0 0.348081 1.760935 1.780863 13 1 0 -1.344875 3.014457 0.539427 14 1 0 -3.170422 -1.413091 -1.228260 15 16 0 1.476188 0.360109 -0.906302 16 8 0 2.758288 0.566294 -0.347567 17 8 0 0.812738 -0.754617 -1.469255 18 1 0 -2.562393 2.191217 -0.499501 19 1 0 -3.351043 0.378338 -1.167403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488059 0.000000 3 C 2.529602 1.475542 0.000000 4 C 2.883199 2.473657 1.348289 0.000000 5 C 2.473746 2.873730 2.434258 1.456290 0.000000 6 C 1.474371 2.524371 2.829701 2.440530 1.349984 7 C 1.343529 2.488444 3.784337 4.226088 3.679479 8 C 2.486231 1.343185 2.442470 3.676139 4.214797 9 H 3.500548 2.189657 1.091153 2.131472 3.438653 10 H 3.970276 3.474518 2.135388 1.088506 2.184401 11 H 3.475141 3.963356 3.393624 2.184888 1.091066 12 H 2.190223 3.499011 3.920863 3.442954 2.131291 13 H 2.137832 3.488567 4.667249 4.886077 4.050774 14 H 3.486472 2.136007 2.700019 4.041377 4.871315 15 S 3.039361 3.384957 3.427169 3.275539 2.953934 16 O 4.034900 4.579066 4.416062 3.858003 3.239596 17 O 3.231318 2.915231 2.726867 2.965302 3.295352 18 H 2.139949 2.772605 4.223320 4.925735 4.603445 19 H 2.771786 2.141228 3.453544 4.602676 4.917242 6 7 8 9 10 6 C 0.000000 7 C 2.443588 0.000000 8 C 3.778347 2.945228 0.000000 9 H 3.919377 4.661031 2.639919 0.000000 10 H 3.396839 5.312437 4.573329 2.495017 0.000000 11 H 2.136537 4.576646 5.303143 4.306890 2.461890 12 H 1.091213 2.642257 4.659616 5.010279 4.307041 13 H 2.706319 1.079525 4.024490 5.615792 5.944910 14 H 4.659946 4.025641 1.080571 2.437545 4.760748 15 S 2.784877 3.774467 4.342750 4.148341 3.930969 16 O 3.293754 4.746363 5.661787 5.171672 4.283376 17 O 3.370266 4.127199 3.661160 3.139272 3.535813 18 H 3.453222 1.080178 2.703233 4.926471 6.008808 19 H 4.219860 2.704521 1.080157 3.719819 5.561477 11 12 13 14 15 11 H 0.000000 12 H 2.491163 0.000000 13 H 4.769935 2.445114 0.000000 14 H 5.932162 5.613299 5.104951 0.000000 15 S 3.494906 3.233542 4.134500 4.983862 0.000000 16 O 3.330083 3.430230 4.859651 6.312145 1.413674 17 O 4.017573 4.136082 4.784978 4.044407 1.414107 18 H 5.563072 3.722374 1.799846 3.727174 4.452930 19 H 6.001604 4.928221 3.726540 1.801540 4.834322 16 17 18 19 16 O 0.000000 17 O 2.605408 0.000000 18 H 5.565349 4.583652 0.000000 19 H 6.166959 4.325711 2.086765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4223592 0.8389714 0.8052290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7023144810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 0.000042 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857025200190E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000604912 -0.000150998 0.000702437 2 6 -0.000799621 -0.000162233 0.000805473 3 6 -0.001366969 -0.000266725 0.001501632 4 6 -0.000736621 -0.000162396 0.000729969 5 6 -0.000396391 -0.000157142 0.000427476 6 6 -0.000794331 -0.000183696 0.000951301 7 6 0.000003990 -0.000130358 0.000010593 8 6 -0.000072993 0.000056514 -0.000050825 9 1 -0.000171897 -0.000004636 0.000217528 10 1 -0.000062089 -0.000012910 0.000060667 11 1 -0.000012871 -0.000013264 0.000004151 12 1 -0.000082608 -0.000018398 0.000097155 13 1 0.000017681 -0.000011902 -0.000020740 14 1 -0.000011765 0.000009698 -0.000009728 15 16 0.002528948 0.000002562 -0.002536925 16 8 0.000452631 0.000693026 0.000063208 17 8 0.002017548 0.000520821 -0.002864426 18 1 0.000030693 -0.000007376 -0.000027751 19 1 0.000061578 -0.000000584 -0.000061194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002864426 RMS 0.000790681 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 = 0.005670329 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 5.45644 # 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 -1.183785 0.882383 0.484268 2 6 0 -1.712878 -0.407455 -0.035868 3 6 0 -1.014460 -1.639198 0.378490 4 6 0 0.007292 -1.626135 1.257781 5 6 0 0.503810 -0.365671 1.792766 6 6 0 -0.033240 0.809658 1.403201 7 6 0 -1.713903 2.073204 0.158631 8 6 0 -2.784907 -0.480824 -0.841855 9 1 0 -1.368488 -2.569402 -0.068707 10 1 0 0.506553 -2.539392 1.576589 11 1 0 1.332658 -0.412572 2.500669 12 1 0 0.339786 1.759071 1.790671 13 1 0 -1.343131 3.013600 0.537523 14 1 0 -3.172017 -1.412384 -1.229103 15 16 0 1.484899 0.360212 -0.915123 16 8 0 2.761608 0.571056 -0.347012 17 8 0 0.826770 -0.751177 -1.489072 18 1 0 -2.560062 2.190758 -0.502415 19 1 0 -3.346346 0.379860 -1.174656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488007 0.000000 3 C 2.529473 1.475355 0.000000 4 C 2.882647 2.473397 1.348073 0.000000 5 C 2.473415 2.873909 2.434582 1.456540 0.000000 6 C 1.474273 2.524573 2.830146 2.440467 1.349660 7 C 1.343546 2.488272 3.784110 4.225606 3.679233 8 C 2.486067 1.343222 2.442449 3.676491 4.215466 9 H 3.500674 2.189451 1.091147 2.131220 3.439043 10 H 3.969755 3.474341 2.135245 1.088549 2.184446 11 H 3.474948 3.963500 3.393703 2.184971 1.091016 12 H 2.190100 3.499073 3.921285 3.442985 2.131065 13 H 2.137828 3.488425 4.667102 4.885648 4.050469 14 H 3.486354 2.136066 2.700158 4.042065 4.872269 15 S 3.058240 3.404141 3.452227 3.293996 2.970203 16 O 4.044017 4.590786 4.435118 3.871598 3.248655 17 O 3.256519 2.946142 2.768844 2.997048 3.320147 18 H 2.139983 2.772382 4.222966 4.925269 4.603314 19 H 2.771503 2.141243 3.453484 4.603005 4.917836 6 7 8 9 10 6 C 0.000000 7 C 2.443385 0.000000 8 C 3.778531 2.944670 0.000000 9 H 3.920134 4.660985 2.639348 0.000000 10 H 3.396701 5.311974 4.573870 2.494731 0.000000 11 H 2.136343 4.576653 5.303911 4.306948 2.461653 12 H 1.091176 2.641945 4.659510 5.011105 4.307021 13 H 2.706025 1.079526 4.023979 5.615876 5.944468 14 H 4.660303 4.025074 1.080564 2.436786 4.761715 15 S 2.807378 3.784128 4.352465 4.176227 3.946327 16 O 3.306259 4.747875 5.667023 5.195924 4.296557 17 O 3.397214 4.140902 3.679156 3.184735 3.563500 18 H 3.453062 1.080179 2.702430 4.926162 6.008386 19 H 4.219804 2.703690 1.080161 3.719300 5.562033 11 12 13 14 15 11 H 0.000000 12 H 2.491170 0.000000 13 H 4.769952 2.444674 0.000000 14 H 5.933205 5.613370 5.104422 0.000000 15 S 3.505425 3.254138 4.141063 4.992749 0.000000 16 O 3.334473 3.441844 4.857705 6.318229 1.413220 17 O 4.035914 4.158751 4.794695 4.061413 1.413412 18 H 5.563192 3.722058 1.799850 3.726285 4.459029 19 H 6.002420 4.927774 3.725723 1.801526 4.838251 16 17 18 19 16 O 0.000000 17 O 2.606952 0.000000 18 H 5.564868 4.593376 0.000000 19 H 6.166738 4.335090 2.085546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4152340 0.8326954 0.8012355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2310611158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000306 -0.000096 0.000291 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899306742821E-02 A.U. after 13 cycles NFock= 12 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=1.45D-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=5.44D-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 -0.000538456 -0.000134255 0.000614619 2 6 -0.000717882 -0.000142044 0.000713466 3 6 -0.001226731 -0.000229135 0.001328976 4 6 -0.000730679 -0.000155460 0.000724154 5 6 -0.000407648 -0.000155901 0.000425906 6 6 -0.000683477 -0.000165026 0.000802653 7 6 -0.000034546 -0.000117228 0.000059258 8 6 -0.000100115 0.000035220 -0.000000146 9 1 -0.000150903 -0.000002526 0.000189399 10 1 -0.000065314 -0.000013016 0.000064455 11 1 -0.000017554 -0.000013313 0.000009612 12 1 -0.000066445 -0.000015651 0.000078173 13 1 0.000012588 -0.000011189 -0.000013366 14 1 -0.000014294 0.000006891 -0.000002958 15 16 0.002348298 0.000033032 -0.002363256 16 8 0.000410669 0.000617019 0.000062548 17 8 0.001911342 0.000471929 -0.002627674 18 1 0.000020608 -0.000006462 -0.000017202 19 1 0.000050539 -0.000002887 -0.000048615 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627674 RMS 0.000727842 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 = 0.005445947 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 5.75958 # 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 -1.188959 0.880837 0.490347 2 6 0 -1.719643 -0.408773 -0.028594 3 6 0 -1.026620 -1.641360 0.391669 4 6 0 -0.000263 -1.627779 1.265290 5 6 0 0.499527 -0.367076 1.797224 6 6 0 -0.039904 0.807937 1.410986 7 6 0 -1.714530 2.072231 0.159429 8 6 0 -2.786332 -0.480646 -0.841820 9 1 0 -1.387202 -2.572576 -0.048098 10 1 0 0.498305 -2.541203 1.584834 11 1 0 1.330541 -0.414239 2.502490 12 1 0 0.332511 1.757239 1.799216 13 1 0 -1.341840 3.012685 0.536292 14 1 0 -3.174029 -1.411886 -1.229231 15 16 0 1.493743 0.360439 -0.924114 16 8 0 2.764930 0.575697 -0.346405 17 8 0 0.841254 -0.747812 -1.508924 18 1 0 -2.558520 2.190283 -0.504294 19 1 0 -3.342296 0.381101 -1.181011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487957 0.000000 3 C 2.529341 1.475186 0.000000 4 C 2.882133 2.473132 1.347890 0.000000 5 C 2.473095 2.874033 2.434853 1.456748 0.000000 6 C 1.474185 2.524737 2.830490 2.440392 1.349378 7 C 1.343559 2.488123 3.783901 4.225129 3.678945 8 C 2.485941 1.343253 2.442404 3.676684 4.215960 9 H 3.500755 2.189279 1.091136 2.131016 3.439359 10 H 3.969272 3.474148 2.135124 1.088587 2.184477 11 H 3.474740 3.963588 3.393758 2.185035 1.090967 12 H 2.189998 3.499118 3.921594 3.442988 2.130871 13 H 2.137817 3.488295 4.666949 4.885200 4.050107 14 H 3.486263 2.136119 2.700248 4.042529 4.872994 15 S 3.077077 3.423374 3.477170 3.313390 2.987210 16 O 4.052963 4.602345 4.453757 3.885764 3.258224 17 O 3.281973 2.977334 2.810629 3.029646 3.345497 18 H 2.140013 2.772201 4.222672 4.924806 4.603121 19 H 2.771287 2.141254 3.453408 4.603170 4.918257 6 7 8 9 10 6 C 0.000000 7 C 2.443196 0.000000 8 C 3.778684 2.944221 0.000000 9 H 3.920715 4.660949 2.638888 0.000000 10 H 3.396562 5.311515 4.574208 2.494511 0.000000 11 H 2.136168 4.576562 5.304475 4.306976 2.461439 12 H 1.091141 2.641685 4.659440 5.011714 4.306977 13 H 2.705743 1.079527 4.023570 5.615934 5.944010 14 H 4.660591 4.024622 1.080557 2.436191 4.762389 15 S 2.829315 3.794379 4.362710 4.203549 3.962984 16 O 3.318050 4.749847 5.672549 5.219274 4.310724 17 O 3.423839 4.155487 3.698079 3.229519 3.592381 18 H 3.452913 1.080177 2.701793 4.925945 6.007961 19 H 4.219767 2.703021 1.080164 3.718883 5.562371 11 12 13 14 15 11 H 0.000000 12 H 2.491180 0.000000 13 H 4.769839 2.444294 0.000000 14 H 5.933986 5.613436 5.104001 0.000000 15 S 3.516870 3.273536 4.148220 5.002232 0.000000 16 O 3.339708 3.452013 4.856298 6.324643 1.412800 17 O 4.054887 4.180657 4.805221 4.079427 1.412786 18 H 5.563190 3.721793 1.799854 3.725589 4.466028 19 H 6.003011 4.927445 3.725076 1.801511 4.842901 16 17 18 19 16 O 0.000000 17 O 2.608382 0.000000 18 H 5.565154 4.604362 0.000000 19 H 6.167062 4.345580 2.084561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4082451 0.8264084 0.7970925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7597031676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 0.000033 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.937985326328E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=5.13D-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 -0.000478574 -0.000119782 0.000537173 2 6 -0.000642502 -0.000124180 0.000630541 3 6 -0.001098789 -0.000196505 0.001172353 4 6 -0.000715874 -0.000147830 0.000710956 5 6 -0.000412646 -0.000152836 0.000422129 6 6 -0.000587966 -0.000147917 0.000676351 7 6 -0.000068560 -0.000104868 0.000098532 8 6 -0.000123763 0.000019656 0.000040940 9 1 -0.000132324 -0.000001225 0.000163975 10 1 -0.000067037 -0.000012701 0.000066611 11 1 -0.000021195 -0.000013245 0.000014262 12 1 -0.000052897 -0.000013347 0.000062129 13 1 0.000007842 -0.000010342 -0.000007082 14 1 -0.000016539 0.000004818 0.000002534 15 16 0.002183763 0.000057231 -0.002206081 16 8 0.000371085 0.000547924 0.000061385 17 8 0.001803447 0.000425085 -0.002400364 18 1 0.000011954 -0.000005646 -0.000008529 19 1 0.000040576 -0.000004290 -0.000037816 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400364 RMS 0.000670140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005204408 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 6.06272 # 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 -1.193997 0.879357 0.496151 2 6 0 -1.726279 -0.410023 -0.021587 3 6 0 -1.038483 -1.643398 0.404377 4 6 0 -0.008334 -1.629476 1.273278 5 6 0 0.494808 -0.368566 1.802029 6 6 0 -0.046163 0.806233 1.418169 7 6 0 -1.715556 2.071257 0.160707 8 6 0 -2.788089 -0.480586 -0.841330 9 1 0 -1.405071 -2.575452 -0.028564 10 1 0 0.489126 -2.543129 1.594007 11 1 0 1.327706 -0.416007 2.504976 12 1 0 0.326187 1.755449 1.806578 13 1 0 -1.341045 3.011726 0.535728 14 1 0 -3.176476 -1.411557 -1.228679 15 16 0 1.502729 0.360784 -0.933296 16 8 0 2.768247 0.580209 -0.345743 17 8 0 0.856138 -0.744547 -1.528717 18 1 0 -2.557763 2.189791 -0.505188 19 1 0 -3.338909 0.382103 -1.186474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487910 0.000000 3 C 2.529209 1.475033 0.000000 4 C 2.881660 2.472868 1.347735 0.000000 5 C 2.472790 2.874113 2.435079 1.456923 0.000000 6 C 1.474105 2.524869 2.830753 2.440308 1.349131 7 C 1.343568 2.487991 3.783711 4.224672 3.678640 8 C 2.485846 1.343278 2.442342 3.676758 4.216314 9 H 3.500797 2.189134 1.091123 2.130854 3.439616 10 H 3.968828 3.473947 2.135023 1.088621 2.184498 11 H 3.474525 3.963632 3.393796 2.185083 1.090918 12 H 2.189912 3.499153 3.921817 3.442968 2.130703 13 H 2.137800 3.488176 4.666795 4.884758 4.049723 14 H 3.486194 2.136168 2.700303 4.042820 4.873535 15 S 3.095896 3.442652 3.501981 3.333679 3.004972 16 O 4.061730 4.613718 4.471946 3.900428 3.268275 17 O 3.307598 3.008691 2.852082 3.062937 3.371318 18 H 2.140041 2.772051 4.222423 4.924361 4.602894 19 H 2.771125 2.141261 3.453320 4.603211 4.918540 6 7 8 9 10 6 C 0.000000 7 C 2.443025 0.000000 8 C 3.778808 2.943859 0.000000 9 H 3.921156 4.660915 2.638520 0.000000 10 H 3.396422 5.311077 4.574394 2.494346 0.000000 11 H 2.136010 4.576410 5.304874 4.306982 2.461245 12 H 1.091108 2.641466 4.659397 5.012155 4.306914 13 H 2.705480 1.079528 4.023241 5.615967 5.943560 14 H 4.660821 4.024261 1.080551 2.435734 4.762840 15 S 2.850768 3.805250 4.373497 4.230287 3.980875 16 O 3.329170 4.752284 5.678358 5.241697 4.325768 17 O 3.450101 4.170913 3.717871 3.273490 3.622292 18 H 3.452777 1.080175 2.701288 4.925790 6.007552 19 H 4.219742 2.702482 1.080167 3.718550 5.562545 11 12 13 14 15 11 H 0.000000 12 H 2.491189 0.000000 13 H 4.769646 2.443963 0.000000 14 H 5.934555 5.613498 5.103663 0.000000 15 S 3.529270 3.291847 4.156030 5.012325 0.000000 16 O 3.345774 3.460828 4.855466 6.331385 1.412409 17 O 4.074431 4.201787 4.816548 4.098402 1.412219 18 H 5.563105 3.721570 1.799857 3.725044 4.473940 19 H 6.003421 4.927206 3.724561 1.801495 4.848300 16 17 18 19 16 O 0.000000 17 O 2.609706 0.000000 18 H 5.566198 4.616564 0.000000 19 H 6.167935 4.357165 2.083764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4014031 0.8201222 0.7928000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2889469357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000354 -0.000104 0.000345 Rot= 1.000000 0.000064 0.000028 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973381835934E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425627 -0.000107080 0.000469998 2 6 -0.000573990 -0.000108405 0.000556613 3 6 -0.000982474 -0.000168303 0.001031501 4 6 -0.000693268 -0.000139401 0.000690305 5 6 -0.000412031 -0.000147869 0.000415579 6 6 -0.000507116 -0.000132608 0.000571166 7 6 -0.000097103 -0.000093368 0.000129012 8 6 -0.000143056 0.000008777 0.000072905 9 1 -0.000115935 -0.000000498 0.000141270 10 1 -0.000067382 -0.000012012 0.000067170 11 1 -0.000023882 -0.000013025 0.000018039 12 1 -0.000041875 -0.000011548 0.000048928 13 1 0.000003613 -0.000009422 -0.000001869 14 1 -0.000018329 0.000003349 0.000006784 15 16 0.002034087 0.000076179 -0.002063676 16 8 0.000333671 0.000485388 0.000059481 17 8 0.001694095 0.000379766 -0.002182904 18 1 0.000004813 -0.000004922 -0.000001585 19 1 0.000031788 -0.000004999 -0.000028719 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182904 RMS 0.000617107 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 = 0.004972158 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 6.36586 # 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 -1.198909 0.877940 0.501704 2 6 0 -1.732783 -0.411207 -0.014847 3 6 0 -1.050037 -1.645317 0.416598 4 6 0 -0.016855 -1.631213 1.281681 5 6 0 0.489684 -0.370131 1.807172 6 6 0 -0.052069 0.804551 1.424819 7 6 0 -1.716981 2.070288 0.162441 8 6 0 -2.790173 -0.480616 -0.840414 9 1 0 -1.422101 -2.578052 -0.010124 10 1 0 0.479135 -2.545146 1.603991 11 1 0 1.324190 -0.417868 2.508114 12 1 0 0.320708 1.753704 1.812882 13 1 0 -1.340764 3.010735 0.535810 14 1 0 -3.179351 -1.411357 -1.227506 15 16 0 1.511869 0.361240 -0.942693 16 8 0 2.771548 0.584586 -0.345029 17 8 0 0.871361 -0.741407 -1.548355 18 1 0 -2.557760 2.189284 -0.505168 19 1 0 -3.336183 0.382911 -1.191070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487866 0.000000 3 C 2.529078 1.474895 0.000000 4 C 2.881227 2.472612 1.347603 0.000000 5 C 2.472504 2.874161 2.435269 1.457069 0.000000 6 C 1.474032 2.524976 2.830955 2.440220 1.348914 7 C 1.343574 2.487870 3.783535 4.224244 3.678336 8 C 2.485775 1.343299 2.442270 3.676746 4.216561 9 H 3.500809 2.189010 1.091109 2.130723 3.439826 10 H 3.968424 3.473746 2.134938 1.088652 2.184510 11 H 3.474310 3.963642 3.393821 2.185119 1.090871 12 H 2.189837 3.499179 3.921976 3.442933 2.130554 13 H 2.137779 3.488064 4.666643 4.884336 4.049340 14 H 3.486144 2.136212 2.700333 4.042987 4.873935 15 S 3.114736 3.461985 3.526656 3.354804 3.023496 16 O 4.070325 4.624891 4.489661 3.915500 3.278774 17 O 3.333324 3.040106 2.893072 3.096739 3.397512 18 H 2.140067 2.771922 4.222209 4.923944 4.602655 19 H 2.771006 2.141265 3.453226 4.603166 4.918718 6 7 8 9 10 6 C 0.000000 7 C 2.442871 0.000000 8 C 3.778909 2.943565 0.000000 9 H 3.921486 4.660880 2.638227 0.000000 10 H 3.396285 5.310671 4.574470 2.494223 0.000000 11 H 2.135866 4.576224 5.305145 4.306975 2.461071 12 H 1.091076 2.641280 4.659372 5.012469 4.306837 13 H 2.705239 1.079530 4.022973 5.615977 5.943135 14 H 4.661005 4.023970 1.080545 2.435390 4.763126 15 S 2.871853 3.816758 4.384832 4.256442 3.999902 16 O 3.339694 4.755179 5.684435 5.263186 4.341551 17 O 3.475985 4.187120 3.738453 3.316533 3.653026 18 H 3.452654 1.080172 2.700883 4.925675 6.007171 19 H 4.219723 2.702046 1.080169 3.718285 5.562601 11 12 13 14 15 11 H 0.000000 12 H 2.491194 0.000000 13 H 4.769411 2.443671 0.000000 14 H 5.934961 5.613554 5.103390 0.000000 15 S 3.542641 3.309232 4.164530 5.023023 0.000000 16 O 3.352639 3.468433 4.855222 6.338434 1.412047 17 O 4.094469 4.222169 4.828645 4.118258 1.411703 18 H 5.562971 3.721379 1.799861 3.724615 4.482751 19 H 6.003689 4.927033 3.724148 1.801477 4.854459 16 17 18 19 16 O 0.000000 17 O 2.610931 0.000000 18 H 5.567964 4.629910 0.000000 19 H 6.169346 4.369803 2.083119 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3947155 0.8138486 0.7883600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8194611865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100578367166E-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=1.45D-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=4.69D-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 -0.000379651 -0.000095752 0.000412703 2 6 -0.000512568 -0.000094485 0.000491391 3 6 -0.000877135 -0.000144007 0.000905860 4 6 -0.000664160 -0.000130200 0.000662728 5 6 -0.000406578 -0.000141121 0.000406145 6 6 -0.000439946 -0.000119105 0.000485407 7 6 -0.000119723 -0.000082775 0.000151485 8 6 -0.000157517 0.000001623 0.000096523 9 1 -0.000101510 -0.000000155 0.000121235 10 1 -0.000066505 -0.000011034 0.000066263 11 1 -0.000025726 -0.000012639 0.000020941 12 1 -0.000033208 -0.000010229 0.000038411 13 1 -0.000000007 -0.000008480 0.000002359 14 1 -0.000019570 0.000002357 0.000009875 15 16 0.001897960 0.000090842 -0.001934305 16 8 0.000298285 0.000428962 0.000056678 17 8 0.001584157 0.000335681 -0.001976275 18 1 -0.000000809 -0.000004279 0.000003764 19 1 0.000024212 -0.000005204 -0.000021190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976275 RMS 0.000568349 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 = 0.004774154 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 6.66901 # 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 -1.203718 0.876584 0.507040 2 6 0 -1.739157 -0.412326 -0.008362 3 6 0 -1.061275 -1.647123 0.428328 4 6 0 -0.025749 -1.632974 1.290427 5 6 0 0.484184 -0.371757 1.812641 6 6 0 -0.057685 0.802892 1.431026 7 6 0 -1.718790 2.069330 0.164601 8 6 0 -2.792572 -0.480709 -0.839110 9 1 0 -1.438308 -2.580399 0.007228 10 1 0 0.468467 -2.547225 1.614647 11 1 0 1.320039 -0.419809 2.511878 12 1 0 0.315939 1.752003 1.818292 13 1 0 -1.340994 3.009724 0.536510 14 1 0 -3.182628 -1.411248 -1.225787 15 16 0 1.521174 0.361800 -0.952331 16 8 0 2.774824 0.588825 -0.344268 17 8 0 0.886865 -0.738423 -1.567750 18 1 0 -2.558452 2.188769 -0.504326 19 1 0 -3.334100 0.383564 -1.194844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487825 0.000000 3 C 2.528949 1.474770 0.000000 4 C 2.880831 2.472367 1.347490 0.000000 5 C 2.472238 2.874185 2.435431 1.457192 0.000000 6 C 1.473965 2.525063 2.831108 2.440130 1.348722 7 C 1.343579 2.487759 3.783371 4.223852 3.678047 8 C 2.485724 1.343318 2.442194 3.676677 4.216727 9 H 3.500796 2.188902 1.091093 2.130619 3.439999 10 H 3.968055 3.473551 2.134864 1.088679 2.184516 11 H 3.474099 3.963628 3.393838 2.185145 1.090823 12 H 2.189771 3.499200 3.922088 3.442886 2.130421 13 H 2.137756 3.487957 4.666495 4.883944 4.048975 14 H 3.486108 2.136253 2.700347 4.043066 4.874227 15 S 3.133656 3.481394 3.551201 3.376694 3.042782 16 O 4.078766 4.635857 4.506886 3.930882 3.289682 17 O 3.359097 3.071485 2.933481 3.130857 3.423980 18 H 2.140092 2.771808 4.222019 4.923560 4.602419 19 H 2.770921 2.141267 3.453131 4.603062 4.918817 6 7 8 9 10 6 C 0.000000 7 C 2.442737 0.000000 8 C 3.778989 2.943322 0.000000 9 H 3.921732 4.660838 2.637995 0.000000 10 H 3.396150 5.310301 4.574471 2.494131 0.000000 11 H 2.135735 4.576024 5.305318 4.306960 2.460914 12 H 1.091045 2.641119 4.659359 5.012688 4.306750 13 H 2.705023 1.079531 4.022752 5.615967 5.942744 14 H 4.661153 4.023732 1.080539 2.435137 4.763298 15 S 2.892706 3.828911 4.396708 4.282035 4.019949 16 O 3.349717 4.758509 5.690754 5.283750 4.357917 17 O 3.501497 4.204040 3.759732 3.358551 3.684355 18 H 3.452546 1.080168 2.700556 4.925583 6.006823 19 H 4.219707 2.701689 1.080170 3.718075 5.562578 11 12 13 14 15 11 H 0.000000 12 H 2.491194 0.000000 13 H 4.769159 2.443411 0.000000 14 H 5.935242 5.613603 5.103166 0.000000 15 S 3.556981 3.325900 4.173746 5.034305 0.000000 16 O 3.360255 3.475021 4.855562 6.345755 1.411709 17 O 4.114915 4.241870 4.841474 4.138889 1.411233 18 H 5.562810 3.721215 1.799864 3.724275 4.492424 19 H 6.003849 4.926905 3.723811 1.801458 4.861375 16 17 18 19 16 O 0.000000 17 O 2.612066 0.000000 18 H 5.570393 4.644301 0.000000 19 H 6.171269 4.383429 2.082596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3881859 0.8075984 0.7837758 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3518189374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000399 -0.000107 0.000391 Rot= 1.000000 0.000058 0.000020 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103544946302E-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=2.10D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340364 -0.000085487 0.000364586 2 6 -0.000458113 -0.000082185 0.000434378 3 6 -0.000782101 -0.000123109 0.000794604 4 6 -0.000629971 -0.000120385 0.000629228 5 6 -0.000397152 -0.000132862 0.000394087 6 6 -0.000385271 -0.000107248 0.000417111 7 6 -0.000136449 -0.000073097 0.000166922 8 6 -0.000167087 -0.000002654 0.000112800 9 1 -0.000088841 -0.000000045 0.000103730 10 1 -0.000064568 -0.000009872 0.000064086 11 1 -0.000026846 -0.000012100 0.000023025 12 1 -0.000026655 -0.000009296 0.000030348 13 1 -0.000002983 -0.000007558 0.000005681 14 1 -0.000020235 0.000001724 0.000011933 15 16 0.001774077 0.000101994 -0.001816341 16 8 0.000264801 0.000378169 0.000052903 17 8 0.001474929 0.000292773 -0.001781711 18 1 -0.000005005 -0.000003707 0.000007700 19 1 0.000017832 -0.000005055 -0.000015069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816341 RMS 0.000523548 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 = 0.004631022 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 6.97217 # 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 -1.208452 0.875286 0.512204 2 6 0 -1.745412 -0.413381 -0.002111 3 6 0 -1.072196 -1.648819 0.439571 4 6 0 -0.034939 -1.634742 1.299435 5 6 0 0.478340 -0.373427 1.818416 6 6 0 -0.063088 0.801260 1.436894 7 6 0 -1.720959 2.068388 0.167152 8 6 0 -2.795261 -0.480842 -0.837463 9 1 0 -1.453720 -2.582514 0.023517 10 1 0 0.457269 -2.549335 1.625818 11 1 0 1.315302 -0.421815 2.516233 12 1 0 0.311716 1.750341 1.823004 13 1 0 -1.341721 3.008705 0.537789 14 1 0 -3.186262 -1.411197 -1.223608 15 16 0 1.530656 0.362456 -0.962237 16 8 0 2.778067 0.592923 -0.343465 17 8 0 0.902589 -0.735626 -1.586823 18 1 0 -2.559761 2.188255 -0.502770 19 1 0 -3.332625 0.384101 -1.197855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487787 0.000000 3 C 2.528824 1.474655 0.000000 4 C 2.880470 2.472137 1.347393 0.000000 5 C 2.471992 2.874194 2.435570 1.457296 0.000000 6 C 1.473904 2.525134 2.831226 2.440039 1.348552 7 C 1.343582 2.487655 3.783217 4.223493 3.677778 8 C 2.485688 1.343334 2.442117 3.676574 4.216835 9 H 3.500765 2.188808 1.091076 2.130535 3.440143 10 H 3.967719 3.473364 2.134801 1.088703 2.184517 11 H 3.473894 3.963596 3.393849 2.185163 1.090777 12 H 2.189711 3.499217 3.922167 3.442831 2.130300 13 H 2.137730 3.487855 4.666350 4.883583 4.048635 14 H 3.486084 2.136291 2.700353 4.043088 4.874443 15 S 3.152726 3.500912 3.575629 3.399271 3.062829 16 O 4.087081 4.646615 4.523613 3.946468 3.300955 17 O 3.384885 3.102751 2.973209 3.165099 3.450627 18 H 2.140115 2.771703 4.221847 4.923208 4.602193 19 H 2.770861 2.141268 3.453037 4.602925 4.918861 6 7 8 9 10 6 C 0.000000 7 C 2.442620 0.000000 8 C 3.779054 2.943119 0.000000 9 H 3.921915 4.660787 2.637810 0.000000 10 H 3.396020 5.309967 4.574425 2.494063 0.000000 11 H 2.135613 4.575824 5.305420 4.306940 2.460772 12 H 1.091016 2.640979 4.659353 5.012839 4.306656 13 H 2.704830 1.079533 4.022566 5.615938 5.942389 14 H 4.661272 4.023535 1.080532 2.434956 4.763392 15 S 2.913485 3.841707 4.409112 4.307094 4.040880 16 O 3.359352 4.762243 5.697279 5.303404 4.374696 17 O 3.526672 4.221602 3.781607 3.399469 3.716035 18 H 3.452452 1.080163 2.700289 4.925499 6.006506 19 H 4.219691 2.701395 1.080171 3.717908 5.562506 11 12 13 14 15 11 H 0.000000 12 H 2.491187 0.000000 13 H 4.768908 2.443177 0.000000 14 H 5.935433 5.613646 5.102978 0.000000 15 S 3.572283 3.342096 4.183689 5.046134 0.000000 16 O 3.368568 3.480818 4.856466 6.353296 1.411392 17 O 4.135683 4.260996 4.854989 4.160172 1.410800 18 H 5.562639 3.721072 1.799868 3.723999 4.502906 19 H 6.003930 4.926807 3.723534 1.801438 4.869033 16 17 18 19 16 O 0.000000 17 O 2.613120 0.000000 18 H 5.573407 4.659627 0.000000 19 H 6.173666 4.397969 2.082170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3818137 0.8013809 0.7790527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8864665710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000419 -0.000106 0.000410 Rot= 1.000000 0.000054 0.000017 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106261438775E-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 -0.000307245 -0.000076069 0.000324779 2 6 -0.000410242 -0.000071273 0.000384913 3 6 -0.000696611 -0.000105114 0.000696623 4 6 -0.000592114 -0.000110159 0.000591144 5 6 -0.000384639 -0.000123505 0.000379939 6 6 -0.000341749 -0.000096760 0.000364101 7 6 -0.000147690 -0.000064291 0.000176358 8 6 -0.000172053 -0.000004768 0.000122878 9 1 -0.000077736 -0.000000075 0.000088563 10 1 -0.000061763 -0.000008637 0.000060893 11 1 -0.000027364 -0.000011429 0.000024388 12 1 -0.000021925 -0.000008626 0.000024464 13 1 -0.000005334 -0.000006679 0.000008220 14 1 -0.000020355 0.000001351 0.000013113 15 16 0.001661233 0.000110171 -0.001708327 16 8 0.000233080 0.000332530 0.000048151 17 8 0.001367855 0.000251203 -0.001600422 18 1 -0.000007927 -0.000003194 0.000010401 19 1 0.000012579 -0.000004677 -0.000010179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708327 RMS 0.000482451 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 = 0.004564533 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 7.27532 # 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 -1.213146 0.874046 0.517247 2 6 0 -1.751560 -0.414373 0.003930 3 6 0 -1.082801 -1.650409 0.450336 4 6 0 -0.044343 -1.636498 1.308621 5 6 0 0.472184 -0.375125 1.824481 6 6 0 -0.068364 0.799655 1.442537 7 6 0 -1.723458 2.067470 0.170055 8 6 0 -2.798210 -0.480994 -0.835516 9 1 0 -1.468365 -2.584418 0.038780 10 1 0 0.445690 -2.551448 1.637341 11 1 0 1.310028 -0.423869 2.521140 12 1 0 0.307866 1.748714 1.827232 13 1 0 -1.342916 3.007690 0.539606 14 1 0 -3.190197 -1.411175 -1.221060 15 16 0 1.540326 0.363199 -0.972435 16 8 0 2.781264 0.596877 -0.342630 17 8 0 0.918481 -0.733050 -1.605508 18 1 0 -2.561595 2.187753 -0.500616 19 1 0 -3.331717 0.384553 -1.200166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487752 0.000000 3 C 2.528703 1.474551 0.000000 4 C 2.880140 2.471922 1.347309 0.000000 5 C 2.471766 2.874192 2.435693 1.457386 0.000000 6 C 1.473846 2.525194 2.831317 2.439949 1.348400 7 C 1.343585 2.487555 3.783070 4.223167 3.677531 8 C 2.485664 1.343348 2.442043 3.676452 4.216903 9 H 3.500720 2.188723 1.091060 2.130466 3.440266 10 H 3.967412 3.473187 2.134745 1.088725 2.184515 11 H 3.473699 3.963554 3.393856 2.185176 1.090731 12 H 2.189654 3.499230 3.922222 3.442770 2.130188 13 H 2.137703 3.487757 4.666209 4.883253 4.048324 14 H 3.486068 2.136327 2.700355 4.043075 4.874603 15 S 3.172022 3.520570 3.599956 3.422452 3.083632 16 O 4.095305 4.657168 4.539833 3.962151 3.312553 17 O 3.410672 3.133842 3.012171 3.199281 3.477372 18 H 2.140137 2.771603 4.221685 4.922885 4.601981 19 H 2.770821 2.141267 3.452948 4.602770 4.918868 6 7 8 9 10 6 C 0.000000 7 C 2.442519 0.000000 8 C 3.779107 2.942946 0.000000 9 H 3.922051 4.660726 2.637665 0.000000 10 H 3.395893 5.309664 4.574351 2.494011 0.000000 11 H 2.135500 4.575632 5.305472 4.306919 2.460645 12 H 1.090986 2.640856 4.659349 5.012942 4.306558 13 H 2.704660 1.079534 4.022406 5.615891 5.942066 14 H 4.661369 4.023368 1.080525 2.434831 4.763439 15 S 2.934359 3.855140 4.422024 4.331653 4.062551 16 O 3.368726 4.766341 5.703970 5.322166 4.391712 17 O 3.551567 4.239738 3.803974 3.439227 3.747823 18 H 3.452370 1.080158 2.700066 4.925415 6.006218 19 H 4.219676 2.701150 1.080171 3.717776 5.562405 11 12 13 14 15 11 H 0.000000 12 H 2.491175 0.000000 13 H 4.768667 2.442966 0.000000 14 H 5.935559 5.613682 5.102818 0.000000 15 S 3.588534 3.358086 4.194363 5.058464 0.000000 16 O 3.377518 3.486076 4.857903 6.360995 1.411094 17 O 4.156697 4.279685 4.869144 4.181973 1.410402 18 H 5.562468 3.720946 1.799871 3.723770 4.514129 19 H 6.003954 4.926727 3.723302 1.801417 4.877409 16 17 18 19 16 O 0.000000 17 O 2.614101 0.000000 18 H 5.576915 4.675768 0.000000 19 H 6.176486 4.413335 2.081824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755943 0.7952035 0.7741973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4237261470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000436 -0.000105 0.000427 Rot= 1.000000 0.000050 0.000014 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108749521298E-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 -0.000279610 -0.000067355 0.000292271 2 6 -0.000368371 -0.000061528 0.000342243 3 6 -0.000619884 -0.000089580 0.000610615 4 6 -0.000551950 -0.000099784 0.000549982 5 6 -0.000369939 -0.000113468 0.000364429 6 6 -0.000307893 -0.000087339 0.000324089 7 6 -0.000154121 -0.000056274 0.000180873 8 6 -0.000172949 -0.000005303 0.000127943 9 1 -0.000067975 -0.000000165 0.000075492 10 1 -0.000058284 -0.000007425 0.000056962 11 1 -0.000027414 -0.000010656 0.000025170 12 1 -0.000018719 -0.000008085 0.000020466 13 1 -0.000007114 -0.000005854 0.000010092 14 1 -0.000019988 0.000001154 0.000013568 15 16 0.001558282 0.000115719 -0.001609048 16 8 0.000203048 0.000291612 0.000042518 17 8 0.001264329 0.000211223 -0.001433405 18 1 -0.000009775 -0.000002728 0.000012062 19 1 0.000008330 -0.000004162 -0.000006322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609048 RMS 0.000444852 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 = 0.004596166 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 7.57849 # 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 -1.217836 0.872863 0.522225 2 6 0 -1.757614 -0.415299 0.009789 3 6 0 -1.093088 -1.651892 0.460636 4 6 0 -0.053881 -1.638224 1.317902 5 6 0 0.465741 -0.376833 1.830820 6 6 0 -0.073599 0.798083 1.448073 7 6 0 -1.726253 2.066584 0.173272 8 6 0 -2.801386 -0.481145 -0.833316 9 1 0 -1.482266 -2.586126 0.053052 10 1 0 0.433880 -2.553534 1.649051 11 1 0 1.304264 -0.425950 2.526565 12 1 0 0.304205 1.747116 1.831200 13 1 0 -1.344550 3.006689 0.541920 14 1 0 -3.194367 -1.411156 -1.218234 15 16 0 1.550193 0.364018 -0.982950 16 8 0 2.784402 0.600685 -0.341771 17 8 0 0.934492 -0.730729 -1.623755 18 1 0 -2.563854 2.187276 -0.497985 19 1 0 -3.331328 0.384949 -1.201841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487720 0.000000 3 C 2.528586 1.474456 0.000000 4 C 2.879836 2.471723 1.347236 0.000000 5 C 2.471557 2.874185 2.435802 1.457463 0.000000 6 C 1.473793 2.525245 2.831390 2.439861 1.348262 7 C 1.343587 2.487459 3.782928 4.222868 3.677307 8 C 2.485650 1.343361 2.441974 3.676323 4.216944 9 H 3.500664 2.188648 1.091043 2.130410 3.440372 10 H 3.967128 3.473022 2.134695 1.088744 2.184510 11 H 3.473512 3.963505 3.393861 2.185184 1.090685 12 H 2.189599 3.499239 3.922261 3.442706 2.130082 13 H 2.137675 3.487662 4.666071 4.882949 4.048041 14 H 3.486060 2.136359 2.700357 4.043043 4.874725 15 S 3.191624 3.540402 3.624192 3.446149 3.105189 16 O 4.103472 4.667518 4.555534 3.977823 3.324437 17 O 3.436460 3.164711 3.050297 3.233230 3.504149 18 H 2.140157 2.771507 4.221530 4.922587 4.601786 19 H 2.770796 2.141266 3.452864 4.602608 4.918850 6 7 8 9 10 6 C 0.000000 7 C 2.442433 0.000000 8 C 3.779150 2.942797 0.000000 9 H 3.922154 4.660654 2.637550 0.000000 10 H 3.395771 5.309387 4.574264 2.493971 0.000000 11 H 2.135394 4.575450 5.305488 4.306898 2.460531 12 H 1.090957 2.640747 4.659344 5.013010 4.306458 13 H 2.704509 1.079535 4.022266 5.615828 5.941770 14 H 4.661450 4.023223 1.080517 2.434751 4.763458 15 S 2.955501 3.869196 4.435417 4.355738 4.084813 16 O 3.377969 4.770758 5.710779 5.340047 4.408789 17 O 3.576261 4.258384 3.826731 3.477772 3.779483 18 H 3.452299 1.080152 2.699877 4.925326 6.005952 19 H 4.219659 2.700944 1.080171 3.717671 5.562290 11 12 13 14 15 11 H 0.000000 12 H 2.491157 0.000000 13 H 4.768442 2.442777 0.000000 14 H 5.935640 5.613710 5.102678 0.000000 15 S 3.605721 3.374150 4.205767 5.071237 0.000000 16 O 3.387055 3.491057 4.859836 6.368781 1.410813 17 O 4.177891 4.298103 4.883899 4.204153 1.410032 18 H 5.562301 3.720835 1.799874 3.723576 4.526019 19 H 6.003939 4.926657 3.723105 1.801395 4.886471 16 17 18 19 16 O 0.000000 17 O 2.615017 0.000000 18 H 5.580817 4.692605 0.000000 19 H 6.179678 4.429444 2.081540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3695191 0.7890721 0.7692185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9638136978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000451 -0.000102 0.000441 Rot= 1.000000 0.000045 0.000012 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111029445367E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256681 -0.000059244 0.000266008 2 6 -0.000331773 -0.000052761 0.000305523 3 6 -0.000551025 -0.000076092 0.000535177 4 6 -0.000510725 -0.000089491 0.000507259 5 6 -0.000353920 -0.000103164 0.000348368 6 6 -0.000282206 -0.000078690 0.000294836 7 6 -0.000156574 -0.000048952 0.000181521 8 6 -0.000170489 -0.000004730 0.000129160 9 1 -0.000059383 -0.000000289 0.000064244 10 1 -0.000054321 -0.000006315 0.000052557 11 1 -0.000027119 -0.000009818 0.000025516 12 1 -0.000016732 -0.000007562 0.000018030 13 1 -0.000008409 -0.000005089 0.000011423 14 1 -0.000019229 0.000001069 0.000013462 15 16 0.001464223 0.000118800 -0.001517496 16 8 0.000174568 0.000255011 0.000036127 17 8 0.001165599 0.000173185 -0.001281272 18 1 -0.000010750 -0.000002301 0.000012871 19 1 0.000004945 -0.000003568 -0.000003313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517496 RMS 0.000410575 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 = 0.004745628 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 7.88165 # 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 -1.222557 0.871741 0.527192 2 6 0 -1.763585 -0.416156 0.015492 3 6 0 -1.103051 -1.653270 0.470475 4 6 0 -0.063475 -1.639901 1.327200 5 6 0 0.459033 -0.378532 1.837424 6 6 0 -0.078883 0.796548 1.453622 7 6 0 -1.729309 2.065740 0.176766 8 6 0 -2.804751 -0.481278 -0.830903 9 1 0 -1.495434 -2.587650 0.066362 10 1 0 0.421985 -2.555568 1.660791 11 1 0 1.298043 -0.428039 2.532482 12 1 0 0.300552 1.745546 1.835134 13 1 0 -1.346588 3.005714 0.544693 14 1 0 -3.198700 -1.411120 -1.215219 15 16 0 1.560264 0.364899 -0.993802 16 8 0 2.787466 0.604346 -0.340899 17 8 0 0.950578 -0.728697 -1.641528 18 1 0 -2.566439 2.186834 -0.494996 19 1 0 -3.331414 0.385314 -1.202939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487692 0.000000 3 C 2.528473 1.474369 0.000000 4 C 2.879554 2.471539 1.347173 0.000000 5 C 2.471364 2.874175 2.435901 1.457531 0.000000 6 C 1.473743 2.525290 2.831449 2.439775 1.348136 7 C 1.343588 2.487367 3.782790 4.222592 3.677104 8 C 2.485643 1.343374 2.441911 3.676195 4.216967 9 H 3.500601 2.188579 1.091026 2.130363 3.440466 10 H 3.966864 3.472867 2.134649 1.088761 2.184504 11 H 3.473334 3.963452 3.393865 2.185188 1.090640 12 H 2.189546 3.499245 3.922288 3.442639 2.129983 13 H 2.137646 3.487569 4.665935 4.882667 4.047782 14 H 3.486056 2.136389 2.700361 4.043003 4.874821 15 S 3.211604 3.560434 3.648337 3.470275 3.127498 16 O 4.111613 4.677659 4.570698 3.993378 3.336576 17 O 3.462263 3.195321 3.087521 3.266795 3.530913 18 H 2.140177 2.771413 4.221379 4.922310 4.601605 19 H 2.770783 2.141265 3.452787 4.602447 4.918816 6 7 8 9 10 6 C 0.000000 7 C 2.442359 0.000000 8 C 3.779187 2.942665 0.000000 9 H 3.922231 4.660571 2.637460 0.000000 10 H 3.395654 5.309132 4.574171 2.493938 0.000000 11 H 2.135294 4.575281 5.305480 4.306876 2.460427 12 H 1.090927 2.640652 4.659336 5.013054 4.306358 13 H 2.704375 1.079535 4.022142 5.615752 5.941497 14 H 4.661520 4.023094 1.080509 2.434705 4.763461 15 S 2.977081 3.883861 4.449259 4.379358 4.107514 16 O 3.387212 4.775448 5.717654 5.357044 4.425756 17 O 3.600850 4.277484 3.849782 3.515049 3.810798 18 H 3.452238 1.080146 2.699713 4.925228 6.005703 19 H 4.219643 2.700770 1.080170 3.717588 5.562170 11 12 13 14 15 11 H 0.000000 12 H 2.491136 0.000000 13 H 4.768233 2.442608 0.000000 14 H 5.935690 5.613730 5.102552 0.000000 15 S 3.623837 3.390566 4.217897 5.084389 0.000000 16 O 3.397134 3.496026 4.862226 6.376576 1.410547 17 O 4.199225 4.316433 4.899221 4.226577 1.409687 18 H 5.562141 3.720737 1.799876 3.723405 4.538494 19 H 6.003898 4.926590 3.722935 1.801371 4.896188 16 17 18 19 16 O 0.000000 17 O 2.615874 0.000000 18 H 5.585007 4.710018 0.000000 19 H 6.183184 4.446216 2.081308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3635769 0.7829909 0.7641273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5068809603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 0.000011 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113120328292E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.69D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237654 -0.000051663 0.000244929 2 6 -0.000299703 -0.000044802 0.000273925 3 6 -0.000489131 -0.000064319 0.000468918 4 6 -0.000469525 -0.000079486 0.000464343 5 6 -0.000337366 -0.000092912 0.000332524 6 6 -0.000263220 -0.000070588 0.000274235 7 6 -0.000155918 -0.000042226 0.000179289 8 6 -0.000165439 -0.000003409 0.000127587 9 1 -0.000051784 -0.000000429 0.000054544 10 1 -0.000050055 -0.000005356 0.000047916 11 1 -0.000026599 -0.000008944 0.000025574 12 1 -0.000015685 -0.000006979 0.000016846 13 1 -0.000009313 -0.000004382 0.000012330 14 1 -0.000018173 0.000001048 0.000012947 15 16 0.001378161 0.000119494 -0.001432863 16 8 0.000147512 0.000222353 0.000029133 17 8 0.001072675 0.000137438 -0.001144218 18 1 -0.000011051 -0.000001904 0.000013022 19 1 0.000002269 -0.000002933 -0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432863 RMS 0.000379453 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 = 0.005032561 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 8.18482 # 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 -1.227341 0.870684 0.532199 2 6 0 -1.769479 -0.416940 0.021062 3 6 0 -1.112675 -1.654538 0.479856 4 6 0 -0.073052 -1.641512 1.336442 5 6 0 0.452077 -0.380204 1.844291 6 6 0 -0.084299 0.795058 1.459299 7 6 0 -1.732592 2.064948 0.180504 8 6 0 -2.808270 -0.481380 -0.828316 9 1 0 -1.507865 -2.588998 0.078722 10 1 0 0.410141 -2.557525 1.672414 11 1 0 1.291392 -0.430115 2.538881 12 1 0 0.296734 1.744007 1.839250 13 1 0 -1.349000 3.004778 0.547892 14 1 0 -3.203128 -1.411046 -1.212095 15 16 0 1.570538 0.365827 -1.005007 16 8 0 2.790436 0.607857 -0.340027 17 8 0 0.966701 -0.726986 -1.658807 18 1 0 -2.569251 2.186442 -0.491762 19 1 0 -3.331932 0.385669 -1.203505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487666 0.000000 3 C 2.528366 1.474290 0.000000 4 C 2.879292 2.471369 1.347117 0.000000 5 C 2.471184 2.874164 2.435992 1.457591 0.000000 6 C 1.473696 2.525331 2.831499 2.439692 1.348020 7 C 1.343589 2.487277 3.782655 4.222335 3.676919 8 C 2.485641 1.343385 2.441855 3.676071 4.216980 9 H 3.500534 2.188516 1.091009 2.130324 3.440549 10 H 3.966618 3.472723 2.134607 1.088775 2.184497 11 H 3.473164 3.963397 3.393867 2.185189 1.090595 12 H 2.189493 3.499248 3.922307 3.442572 2.129889 13 H 2.137616 3.487478 4.665801 4.882404 4.047546 14 H 3.486057 2.136416 2.700367 4.042961 4.874900 15 S 3.232029 3.580678 3.672373 3.494736 3.150558 16 O 4.119756 4.687581 4.585293 4.008712 3.348945 17 O 3.488105 3.225642 3.123785 3.299842 3.557638 18 H 2.140195 2.771321 4.221230 4.922049 4.601438 19 H 2.770778 2.141263 3.452716 4.602292 4.918774 6 7 8 9 10 6 C 0.000000 7 C 2.442295 0.000000 8 C 3.779219 2.942547 0.000000 9 H 3.922292 4.660480 2.637390 0.000000 10 H 3.395541 5.308894 4.574079 2.493911 0.000000 11 H 2.135198 4.575124 5.305457 4.306855 2.460333 12 H 1.090895 2.640569 4.659324 5.013080 4.306260 13 H 2.704255 1.079536 4.022028 5.615665 5.941241 14 H 4.661581 4.022977 1.080500 2.434685 4.763457 15 S 2.999255 3.899118 4.463512 4.402502 4.130507 16 O 3.396575 4.780361 5.724541 5.373139 4.442450 17 O 3.625438 4.296992 3.873040 3.550996 3.841570 18 H 3.452184 1.080139 2.699568 4.925121 6.005468 19 H 4.219626 2.700619 1.080168 3.717522 5.562051 11 12 13 14 15 11 H 0.000000 12 H 2.491112 0.000000 13 H 4.768040 2.442456 0.000000 14 H 5.935719 5.613742 5.102436 0.000000 15 S 3.642881 3.407603 4.230752 5.097848 0.000000 16 O 3.407730 3.501234 4.865035 6.384299 1.410293 17 O 4.220680 4.334866 4.915084 4.249113 1.409366 18 H 5.561990 3.720649 1.799879 3.723251 4.551474 19 H 6.003839 4.926525 3.722786 1.801347 4.906527 16 17 18 19 16 O 0.000000 17 O 2.616676 0.000000 18 H 5.589382 4.727896 0.000000 19 H 6.186950 4.463580 2.081115 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3577540 0.7769635 0.7589377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0530586739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000474 -0.000093 0.000462 Rot= 1.000000 0.000035 0.000011 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115040313489E-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 -0.000221774 -0.000044562 0.000228048 2 6 -0.000271422 -0.000037510 0.000246647 3 6 -0.000433341 -0.000053977 0.000410535 4 6 -0.000429245 -0.000069917 0.000422398 5 6 -0.000320952 -0.000082957 0.000317536 6 6 -0.000249564 -0.000062876 0.000260374 7 6 -0.000152984 -0.000036024 0.000175053 8 6 -0.000158555 -0.000001618 0.000124152 9 1 -0.000045022 -0.000000578 0.000046138 10 1 -0.000045651 -0.000004565 0.000043242 11 1 -0.000025960 -0.000008065 0.000025468 12 1 -0.000015333 -0.000006305 0.000016617 13 1 -0.000009920 -0.000003732 0.000012922 14 1 -0.000016920 0.000001059 0.000012157 15 16 0.001299316 0.000117862 -0.001354484 16 8 0.000121738 0.000193291 0.000021701 17 8 0.000986281 0.000104284 -0.001022021 18 1 -0.000010848 -0.000001532 0.000012683 19 1 0.000000153 -0.000002279 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354484 RMS 0.000351317 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 = 0.005472848 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 8.48798 # 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 -1.232214 0.869700 0.537292 2 6 0 -1.775296 -0.417645 0.026518 3 6 0 -1.121935 -1.655692 0.488769 4 6 0 -0.082541 -1.643040 1.345561 5 6 0 0.444884 -0.381829 1.851424 6 6 0 -0.089924 0.793624 1.465211 7 6 0 -1.736071 2.064216 0.184455 8 6 0 -2.811907 -0.481435 -0.825585 9 1 0 -1.519536 -2.590176 0.090128 10 1 0 0.398477 -2.559383 1.683788 11 1 0 1.284325 -0.432156 2.545762 12 1 0 0.292589 1.742505 1.843751 13 1 0 -1.351762 3.003892 0.551490 14 1 0 -3.207581 -1.410922 -1.208934 15 16 0 1.581013 0.366779 -1.016572 16 8 0 2.793290 0.611216 -0.339165 17 8 0 0.982825 -0.725624 -1.675582 18 1 0 -2.572199 2.186110 -0.488386 19 1 0 -3.332849 0.386033 -1.203574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487644 0.000000 3 C 2.528264 1.474218 0.000000 4 C 2.879046 2.471212 1.347068 0.000000 5 C 2.471017 2.874154 2.436078 1.457644 0.000000 6 C 1.473652 2.525369 2.831543 2.439611 1.347913 7 C 1.343591 2.487191 3.782524 4.222094 3.676749 8 C 2.485644 1.343395 2.441805 3.675954 4.216987 9 H 3.500464 2.188458 1.090991 2.130290 3.440626 10 H 3.966385 3.472589 2.134568 1.088788 2.184490 11 H 3.473002 3.963342 3.393868 2.185187 1.090550 12 H 2.189440 3.499247 3.922320 3.442503 2.129800 13 H 2.137586 3.487391 4.665670 4.882156 4.047329 14 H 3.486059 2.136441 2.700375 4.042919 4.874968 15 S 3.252948 3.601134 3.696264 3.519440 3.174367 16 O 4.127914 4.697260 4.599275 4.023726 3.361522 17 O 3.514010 3.255645 3.159028 3.332261 3.584319 18 H 2.140213 2.771231 4.221083 4.921803 4.601283 19 H 2.770779 2.141260 3.452652 4.602144 4.918728 6 7 8 9 10 6 C 0.000000 7 C 2.442241 0.000000 8 C 3.779248 2.942439 0.000000 9 H 3.922340 4.660381 2.637335 0.000000 10 H 3.395433 5.308669 4.573990 2.493888 0.000000 11 H 2.135108 4.574979 5.305424 4.306835 2.460248 12 H 1.090863 2.640496 4.659309 5.013094 4.306163 13 H 2.704146 1.079536 4.021923 5.615568 5.940999 14 H 4.661637 4.022867 1.080490 2.434686 4.763450 15 S 3.022164 3.914946 4.478134 4.425129 4.153644 16 O 3.406166 4.785446 5.731380 5.388290 4.458718 17 O 3.650135 4.316867 3.896423 3.585539 3.871628 18 H 3.452137 1.080131 2.699437 4.925006 6.005244 19 H 4.219610 2.700486 1.080165 3.717470 5.561935 11 12 13 14 15 11 H 0.000000 12 H 2.491086 0.000000 13 H 4.767861 2.442320 0.000000 14 H 5.935734 5.613748 5.102327 0.000000 15 S 3.662860 3.425508 4.244331 5.111541 0.000000 16 O 3.418830 3.506914 4.868225 6.391868 1.410051 17 O 4.242259 4.353595 4.931474 4.271638 1.409066 18 H 5.561847 3.720572 1.799882 3.723108 4.564878 19 H 6.003769 4.926460 3.722653 1.801323 4.917456 16 17 18 19 16 O 0.000000 17 O 2.617428 0.000000 18 H 5.593838 4.746138 0.000000 19 H 6.190919 4.481475 2.080952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3520359 0.7709931 0.7536657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6025056758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 0.000011 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116806607766E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208373 -0.000037911 0.000214492 2 6 -0.000246282 -0.000030798 0.000222977 3 6 -0.000382865 -0.000044826 0.000358864 4 6 -0.000390578 -0.000060875 0.000382317 5 6 -0.000305193 -0.000073465 0.000303836 6 6 -0.000240009 -0.000055484 0.000251591 7 6 -0.000148487 -0.000030280 0.000169539 8 6 -0.000150517 0.000000449 0.000119606 9 1 -0.000038961 -0.000000726 0.000038810 10 1 -0.000041251 -0.000003939 0.000038691 11 1 -0.000025286 -0.000007201 0.000025299 12 1 -0.000015482 -0.000005536 0.000017081 13 1 -0.000010306 -0.000003133 0.000013281 14 1 -0.000015547 0.000001089 0.000011205 15 16 0.001226923 0.000114002 -0.001281777 16 8 0.000097194 0.000167518 0.000014027 17 8 0.000906846 0.000073927 -0.000914124 18 1 -0.000010290 -0.000001187 0.000012022 19 1 -0.000001537 -0.000001624 0.000002263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281777 RMS 0.000325980 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 = 0.006067022 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 8.79114 # 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 -1.237196 0.868795 0.542510 2 6 0 -1.781029 -0.418263 0.031869 3 6 0 -1.130798 -1.656726 0.497200 4 6 0 -0.091876 -1.644468 1.354501 5 6 0 0.437460 -0.383390 1.858835 6 6 0 -0.095824 0.792258 1.471454 7 6 0 -1.739715 2.063557 0.188593 8 6 0 -2.815630 -0.481433 -0.822734 9 1 0 -1.530406 -2.591185 0.100558 10 1 0 0.387108 -2.561122 1.694800 11 1 0 1.276844 -0.434140 2.553141 12 1 0 0.287975 1.741050 1.848817 13 1 0 -1.354851 3.003070 0.555466 14 1 0 -3.211996 -1.410732 -1.205794 15 16 0 1.591676 0.367733 -1.028499 16 8 0 2.796001 0.614423 -0.338324 17 8 0 0.998922 -0.724638 -1.691857 18 1 0 -2.575200 2.185850 -0.484960 19 1 0 -3.334139 0.386419 -1.203168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487624 0.000000 3 C 2.528167 1.474151 0.000000 4 C 2.878816 2.471067 1.347025 0.000000 5 C 2.470861 2.874145 2.436158 1.457692 0.000000 6 C 1.473610 2.525407 2.831583 2.439534 1.347814 7 C 1.343592 2.487107 3.782397 4.221867 3.676594 8 C 2.485651 1.343405 2.441761 3.675845 4.216992 9 H 3.500393 2.188405 1.090974 2.130261 3.440696 10 H 3.966166 3.472464 2.134530 1.088800 2.184482 11 H 3.472848 3.963287 3.393869 2.185183 1.090505 12 H 2.189387 3.499244 3.922329 3.442436 2.129716 13 H 2.137554 3.487305 4.665543 4.881922 4.047129 14 H 3.486064 2.136462 2.700386 4.042881 4.875029 15 S 3.274393 3.621782 3.719954 3.544289 3.198920 16 O 4.136091 4.706663 4.612588 4.038325 3.374292 17 O 3.540006 3.285304 3.193190 3.363959 3.610969 18 H 2.140230 2.771142 4.220939 4.921570 4.601140 19 H 2.770785 2.141257 3.452594 4.602004 4.918682 6 7 8 9 10 6 C 0.000000 7 C 2.442194 0.000000 8 C 3.779277 2.942338 0.000000 9 H 3.922380 4.660277 2.637294 0.000000 10 H 3.395330 5.308455 4.573906 2.493867 0.000000 11 H 2.135021 4.574844 5.305385 4.306815 2.460169 12 H 1.090830 2.640432 4.659290 5.013100 4.306069 13 H 2.704047 1.079536 4.021824 5.615464 5.940769 14 H 4.661689 4.022762 1.080480 2.434701 4.763443 15 S 3.045921 3.931322 4.493080 4.447174 4.176785 16 O 3.416075 4.790652 5.738114 5.402437 4.474421 17 O 3.675047 4.337079 3.919863 3.618597 3.900825 18 H 3.452095 1.080123 2.699314 4.924885 6.005029 19 H 4.219597 2.700367 1.080162 3.717429 5.561826 11 12 13 14 15 11 H 0.000000 12 H 2.491061 0.000000 13 H 4.767697 2.442197 0.000000 14 H 5.935740 5.613749 5.102222 0.000000 15 S 3.683784 3.444500 4.258634 5.125391 0.000000 16 O 3.430436 3.513270 4.871762 6.399201 1.409821 17 O 4.263993 4.372805 4.948384 4.294044 1.408785 18 H 5.561713 3.720502 1.799885 3.722971 4.578628 19 H 6.003694 4.926393 3.722531 1.801299 4.928946 16 17 18 19 16 O 0.000000 17 O 2.618134 0.000000 18 H 5.598275 4.764649 0.000000 19 H 6.195043 4.499853 2.080809 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3464078 0.7650834 0.7483300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1554380733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000486 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118435419035E-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=2.05D-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=9.94D-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 -0.000196879 -0.000031686 0.000203509 2 6 -0.000223739 -0.000024590 0.000202307 3 6 -0.000337038 -0.000036688 0.000312952 4 6 -0.000354008 -0.000052399 0.000344699 5 6 -0.000290443 -0.000064531 0.000291649 6 6 -0.000233495 -0.000048392 0.000246474 7 6 -0.000143014 -0.000024957 0.000163319 8 6 -0.000141892 0.000002648 0.000114531 9 1 -0.000033486 -0.000000855 0.000032381 10 1 -0.000036963 -0.000003452 0.000034369 11 1 -0.000024643 -0.000006373 0.000025125 12 1 -0.000015974 -0.000004709 0.000018001 13 1 -0.000010544 -0.000002586 0.000013481 14 1 -0.000014127 0.000001133 0.000010184 15 16 0.001160282 0.000108032 -0.001214155 16 8 0.000073797 0.000144738 0.000006259 17 8 0.000834557 0.000046520 -0.000819656 18 1 -0.000009483 -0.000000868 0.000011168 19 1 -0.000002906 -0.000000983 0.000003403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214155 RMS 0.000303234 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 = 0.006813478 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 9.09430 # 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 -1.242300 0.867980 0.547881 2 6 0 -1.786665 -0.418786 0.037122 3 6 0 -1.139226 -1.657632 0.505126 4 6 0 -0.100997 -1.645781 1.363212 5 6 0 0.429810 -0.384867 1.866537 6 6 0 -0.102055 0.790972 1.478108 7 6 0 -1.743497 2.062981 0.192895 8 6 0 -2.819410 -0.481363 -0.819782 9 1 0 -1.540421 -2.592024 0.109979 10 1 0 0.376137 -2.562727 1.705353 11 1 0 1.268944 -0.436047 2.561043 12 1 0 0.282773 1.739653 1.854602 13 1 0 -1.358251 3.002322 0.559806 14 1 0 -3.216318 -1.410467 -1.202723 15 16 0 1.602510 0.368662 -1.040776 16 8 0 2.798540 0.617475 -0.337514 17 8 0 1.014965 -0.724046 -1.707646 18 1 0 -2.578181 2.185673 -0.481565 19 1 0 -3.335785 0.386841 -1.202298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487608 0.000000 3 C 2.528077 1.474091 0.000000 4 C 2.878599 2.470932 1.346986 0.000000 5 C 2.470714 2.874138 2.436236 1.457736 0.000000 6 C 1.473571 2.525444 2.831622 2.439460 1.347722 7 C 1.343593 2.487026 3.782274 4.221654 3.676452 8 C 2.485660 1.343414 2.441723 3.675745 4.216995 9 H 3.500323 2.188357 1.090956 2.130237 3.440762 10 H 3.965959 3.472346 2.134495 1.088810 2.184475 11 H 3.472701 3.963234 3.393870 2.185177 1.090461 12 H 2.189333 3.499238 3.922336 3.442370 2.129636 13 H 2.137522 3.487222 4.665419 4.881701 4.046944 14 H 3.486070 2.136482 2.700398 4.042848 4.875085 15 S 3.296376 3.642588 3.743367 3.569184 3.224205 16 O 4.144281 4.715750 4.625166 4.052421 3.387242 17 O 3.566118 3.314594 3.226218 3.394869 3.637614 18 H 2.140246 2.771055 4.220800 4.921350 4.601008 19 H 2.770794 2.141254 3.452541 4.601874 4.918636 6 7 8 9 10 6 C 0.000000 7 C 2.442153 0.000000 8 C 3.779306 2.942242 0.000000 9 H 3.922414 4.660170 2.637264 0.000000 10 H 3.395232 5.308253 4.573828 2.493847 0.000000 11 H 2.134938 4.574720 5.305344 4.306796 2.460097 12 H 1.090796 2.640375 4.659268 5.013100 4.305980 13 H 2.703956 1.079536 4.021729 5.615357 5.940551 14 H 4.661740 4.022660 1.080470 2.434726 4.763438 15 S 3.070613 3.948218 4.508298 4.468547 4.199792 16 O 3.426373 4.795927 5.744684 5.415507 4.489435 17 O 3.700276 4.357601 3.943302 3.650082 3.929047 18 H 3.452059 1.080114 2.699197 4.924760 6.004824 19 H 4.219586 2.700257 1.080157 3.717397 5.561722 11 12 13 14 15 11 H 0.000000 12 H 2.491036 0.000000 13 H 4.767545 2.442087 0.000000 14 H 5.935740 5.613745 5.102120 0.000000 15 S 3.705661 3.464757 4.273656 5.139321 0.000000 16 O 3.442557 3.520474 4.875611 6.406220 1.409601 17 O 4.285926 4.392668 4.965815 4.316233 1.408523 18 H 5.561587 3.720439 1.799888 3.722837 4.592649 19 H 6.003617 4.926327 3.722417 1.801275 4.940969 16 17 18 19 16 O 0.000000 17 O 2.618795 0.000000 18 H 5.602600 4.783351 0.000000 19 H 6.199273 4.518680 2.080677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3408565 0.7592392 0.7429504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7121514678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 0.000012 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119941824479E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.67D-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 -0.000186824 -0.000025867 0.000194476 2 6 -0.000203361 -0.000018847 0.000184139 3 6 -0.000295311 -0.000029416 0.000272004 4 6 -0.000319833 -0.000044475 0.000309908 5 6 -0.000276886 -0.000056223 0.000280972 6 6 -0.000229127 -0.000041630 0.000243840 7 6 -0.000137017 -0.000020031 0.000156816 8 6 -0.000133124 0.000004876 0.000109327 9 1 -0.000028507 -0.000000938 0.000026719 10 1 -0.000032870 -0.000003066 0.000030342 11 1 -0.000024074 -0.000005595 0.000024971 12 1 -0.000016688 -0.000003881 0.000019177 13 1 -0.000010685 -0.000002094 0.000013566 14 1 -0.000012713 0.000001194 0.000009160 15 16 0.001098652 0.000100131 -0.001151003 16 8 0.000051541 0.000124684 -0.000001452 17 8 0.000769367 0.000022126 -0.000737535 18 1 -0.000008504 -0.000000578 0.000010235 19 1 -0.000004038 -0.000000370 0.000004340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151003 RMS 0.000282841 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 = 0.007698561 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 9.39745 # 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 -1.247530 0.867264 0.553426 2 6 0 -1.792190 -0.419207 0.042277 3 6 0 -1.147177 -1.658405 0.512521 4 6 0 -0.109853 -1.646966 1.371653 5 6 0 0.421936 -0.386246 1.874544 6 6 0 -0.108658 0.789778 1.485236 7 6 0 -1.747394 2.062498 0.197342 8 6 0 -2.823222 -0.481215 -0.816743 9 1 0 -1.549523 -2.592692 0.118349 10 1 0 0.365652 -2.564180 1.715369 11 1 0 1.260619 -0.437856 2.569495 12 1 0 0.276885 1.738328 1.861229 13 1 0 -1.361948 3.001660 0.564499 14 1 0 -3.220499 -1.410118 -1.199759 15 16 0 1.613491 0.369536 -1.053386 16 8 0 2.800876 0.620376 -0.336742 17 8 0 1.030934 -0.723865 -1.722975 18 1 0 -2.581081 2.185589 -0.478263 19 1 0 -3.337775 0.387311 -1.200965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487594 0.000000 3 C 2.527992 1.474036 0.000000 4 C 2.878395 2.470808 1.346952 0.000000 5 C 2.470578 2.874133 2.436310 1.457777 0.000000 6 C 1.473534 2.525482 2.831659 2.439390 1.347636 7 C 1.343594 2.486948 3.782157 4.221453 3.676322 8 C 2.485671 1.343423 2.441689 3.675653 4.217000 9 H 3.500255 2.188312 1.090939 2.130216 3.440825 10 H 3.965763 3.472237 2.134461 1.088819 2.184468 11 H 3.472561 3.963183 3.393870 2.185169 1.090417 12 H 2.189279 3.499231 3.922341 3.442305 2.129561 13 H 2.137490 3.487142 4.665301 4.881492 4.046773 14 H 3.486077 2.136498 2.700410 4.042818 4.875140 15 S 3.318888 3.663502 3.766416 3.594023 3.250197 16 O 4.152463 4.724473 4.636940 4.065931 3.400358 17 O 3.592366 3.343495 3.258063 3.424943 3.664289 18 H 2.140262 2.770970 4.220666 4.921142 4.600885 19 H 2.770806 2.141251 3.452493 4.601753 4.918594 6 7 8 9 10 6 C 0.000000 7 C 2.442118 0.000000 8 C 3.779337 2.942150 0.000000 9 H 3.922446 4.660063 2.637241 0.000000 10 H 3.395139 5.308062 4.573756 2.493828 0.000000 11 H 2.134859 4.574606 5.305303 4.306777 2.460030 12 H 1.090762 2.640325 4.659245 5.013096 4.305895 13 H 2.703870 1.079536 4.021637 5.615248 5.940344 14 H 4.661791 4.022560 1.080459 2.434759 4.763435 15 S 3.096288 3.965600 4.523736 4.489144 4.222534 16 O 3.437105 4.801221 5.751033 5.427421 4.503652 17 O 3.725910 4.378417 3.966693 3.679912 3.956207 18 H 3.452027 1.080106 2.699082 4.924635 6.004628 19 H 4.219580 2.700153 1.080152 3.717372 5.561625 11 12 13 14 15 11 H 0.000000 12 H 2.491014 0.000000 13 H 4.767404 2.441986 0.000000 14 H 5.935738 5.613738 5.102020 0.000000 15 S 3.728494 3.486415 4.289390 5.153256 0.000000 16 O 3.455208 3.528658 4.879739 6.412852 1.409391 17 O 4.308115 4.413333 4.983770 4.338131 1.408278 18 H 5.561470 3.720382 1.799892 3.722703 4.606870 19 H 6.003540 4.926261 3.722308 1.801251 4.953496 16 17 18 19 16 O 0.000000 17 O 2.619413 0.000000 18 H 5.606727 4.802175 0.000000 19 H 6.203567 4.537931 2.080550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3353711 0.7534664 0.7375472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2730221744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 0.000014 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121339599746E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=9.27D-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 -0.000177835 -0.000020453 0.000186881 2 6 -0.000184819 -0.000013548 0.000168078 3 6 -0.000257269 -0.000022888 0.000235421 4 6 -0.000288177 -0.000037064 0.000278049 5 6 -0.000264546 -0.000048575 0.000271623 6 6 -0.000226153 -0.000035242 0.000242702 7 6 -0.000130808 -0.000015484 0.000150310 8 6 -0.000124530 0.000007065 0.000104256 9 1 -0.000023949 -0.000000938 0.000021728 10 1 -0.000029025 -0.000002735 0.000026643 11 1 -0.000023604 -0.000004883 0.000024829 12 1 -0.000017539 -0.000003113 0.000020442 13 1 -0.000010768 -0.000001660 0.000013569 14 1 -0.000011344 0.000001277 0.000008183 15 16 0.001041338 0.000090539 -0.001091572 16 8 0.000030395 0.000107098 -0.000009029 17 8 0.000711025 0.000000730 -0.000666548 18 1 -0.000007410 -0.000000318 0.000009310 19 1 -0.000004982 0.000000195 0.000005125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091572 RMS 0.000264538 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 = 0.008706735 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 9.70060 # 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 -1.252886 0.866655 0.559158 2 6 0 -1.797583 -0.419518 0.047329 3 6 0 -1.154609 -1.659035 0.519363 4 6 0 -0.118395 -1.648010 1.379791 5 6 0 0.413843 -0.387510 1.882867 6 6 0 -0.115661 0.788690 1.492883 7 6 0 -1.751383 2.062116 0.201916 8 6 0 -2.827043 -0.480982 -0.813625 9 1 0 -1.557655 -2.593187 0.125632 10 1 0 0.355724 -2.565470 1.724789 11 1 0 1.251860 -0.439552 2.578520 12 1 0 0.270243 1.737087 1.868788 13 1 0 -1.365929 3.001095 0.569533 14 1 0 -3.224501 -1.409677 -1.196927 15 16 0 1.624588 0.370325 -1.066297 16 8 0 2.802979 0.623129 -0.336019 17 8 0 1.046816 -0.724100 -1.737878 18 1 0 -2.583850 2.185605 -0.475104 19 1 0 -3.340101 0.387836 -1.199169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487583 0.000000 3 C 2.527914 1.473986 0.000000 4 C 2.878202 2.470692 1.346921 0.000000 5 C 2.470450 2.874131 2.436383 1.457815 0.000000 6 C 1.473500 2.525520 2.831697 2.439324 1.347556 7 C 1.343595 2.486874 3.782047 4.221265 3.676203 8 C 2.485684 1.343431 2.441660 3.675568 4.217007 9 H 3.500190 2.188272 1.090922 2.130198 3.440885 10 H 3.965578 3.472134 2.134428 1.088828 2.184463 11 H 3.472428 3.963134 3.393871 2.185160 1.090373 12 H 2.189225 3.499223 3.922346 3.442244 2.129491 13 H 2.137457 3.487064 4.665189 4.881295 4.046613 14 H 3.486085 2.136512 2.700423 4.042793 4.875193 15 S 3.341901 3.684464 3.789004 3.618703 3.276856 16 O 4.160612 4.732784 4.647844 4.078788 3.413623 17 O 3.618771 3.371994 3.288695 3.454156 3.691036 18 H 2.140279 2.770888 4.220539 4.920946 4.600773 19 H 2.770820 2.141247 3.452450 4.601640 4.918557 6 7 8 9 10 6 C 0.000000 7 C 2.442088 0.000000 8 C 3.779370 2.942060 0.000000 9 H 3.922475 4.659957 2.637226 0.000000 10 H 3.395051 5.307881 4.573691 2.493811 0.000000 11 H 2.134783 4.574501 5.305263 4.306760 2.459969 12 H 1.090727 2.640280 4.659222 5.013091 4.305815 13 H 2.703790 1.079536 4.021547 5.615140 5.940148 14 H 4.661843 4.022461 1.080449 2.434796 4.763433 15 S 3.122962 3.983429 4.539338 4.508855 4.244888 16 O 3.448297 4.806483 5.757111 5.438101 4.516985 17 O 3.752026 4.399514 3.990005 3.708022 3.982251 18 H 3.452000 1.080096 2.698967 4.924511 6.004444 19 H 4.219578 2.700051 1.080147 3.717353 5.561535 11 12 13 14 15 11 H 0.000000 12 H 2.490994 0.000000 13 H 4.767274 2.441892 0.000000 14 H 5.935735 5.613731 5.101920 0.000000 15 S 3.752268 3.509560 4.305820 5.167121 0.000000 16 O 3.468400 3.537914 4.884112 6.419033 1.409192 17 O 4.330624 4.434924 5.002256 4.359679 1.408051 18 H 5.561362 3.720329 1.799896 3.722568 4.621223 19 H 6.003467 4.926197 3.722201 1.801228 4.966498 16 17 18 19 16 O 0.000000 17 O 2.619990 0.000000 18 H 5.610580 4.821071 0.000000 19 H 6.207884 4.557593 2.080422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3299440 0.7477719 0.7321401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8384881677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 0.000015 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122641040873E-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 -0.000169619 -0.000015439 0.000180302 2 6 -0.000167865 -0.000008689 0.000153797 3 6 -0.000222587 -0.000017008 0.000202702 4 6 -0.000259046 -0.000030107 0.000249096 5 6 -0.000253318 -0.000041619 0.000263275 6 6 -0.000223942 -0.000029283 0.000242241 7 6 -0.000124603 -0.000011306 0.000143969 8 6 -0.000116323 0.000009171 0.000099460 9 1 -0.000019762 -0.000000815 0.000017347 10 1 -0.000025460 -0.000002417 0.000023281 11 1 -0.000023234 -0.000004250 0.000024670 12 1 -0.000018459 -0.000002468 0.000021660 13 1 -0.000010816 -0.000001288 0.000013503 14 1 -0.000010044 0.000001391 0.000007279 15 16 0.000987523 0.000079518 -0.001035056 16 8 0.000010454 0.000091764 -0.000016371 17 8 0.000659121 -0.000017755 -0.000605421 18 1 -0.000006243 -0.000000089 0.000008460 19 1 -0.000005775 0.000000689 0.000005807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035056 RMS 0.000248033 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 = 0.009805483 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 10.00375 # 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 -1.258363 0.866160 0.565078 2 6 0 -1.802829 -0.419713 0.052276 3 6 0 -1.161488 -1.659518 0.525631 4 6 0 -0.126589 -1.648904 1.387602 5 6 0 0.405539 -0.388648 1.891508 6 6 0 -0.123078 0.787715 1.501070 7 6 0 -1.755447 2.061843 0.206606 8 6 0 -2.830859 -0.480658 -0.810434 9 1 0 -1.564770 -2.593506 0.131798 10 1 0 0.346409 -2.566587 1.733572 11 1 0 1.242665 -0.441120 2.588133 12 1 0 0.262801 1.735942 1.877331 13 1 0 -1.370182 3.000634 0.574900 14 1 0 -3.228298 -1.409140 -1.194241 15 16 0 1.635768 0.371000 -1.079468 16 8 0 2.804820 0.625740 -0.335350 17 8 0 1.062609 -0.724752 -1.752397 18 1 0 -2.586451 2.185728 -0.472123 19 1 0 -3.342758 0.388423 -1.196907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487574 0.000000 3 C 2.527843 1.473940 0.000000 4 C 2.878022 2.470585 1.346894 0.000000 5 C 2.470330 2.874131 2.436453 1.457850 0.000000 6 C 1.473468 2.525559 2.831735 2.439263 1.347482 7 C 1.343597 2.486802 3.781943 4.221088 3.676094 8 C 2.485698 1.343439 2.441635 3.675492 4.217017 9 H 3.500129 2.188235 1.090905 2.130183 3.440943 10 H 3.965403 3.472038 2.134397 1.088836 2.184458 11 H 3.472301 3.963088 3.393871 2.185149 1.090330 12 H 2.189171 3.499214 3.922351 3.442186 2.129427 13 H 2.137424 3.486989 4.665083 4.881108 4.046465 14 H 3.486092 2.136524 2.700436 4.042772 4.875246 15 S 3.365369 3.705404 3.811034 3.643124 3.304123 16 O 4.168697 4.740639 4.657821 4.090933 3.427015 17 O 3.645354 3.400092 3.318103 3.482506 3.717897 18 H 2.140295 2.770808 4.220420 4.920763 4.600671 19 H 2.770835 2.141244 3.452410 4.601536 4.918524 6 7 8 9 10 6 C 0.000000 7 C 2.442063 0.000000 8 C 3.779405 2.941971 0.000000 9 H 3.922504 4.659853 2.637217 0.000000 10 H 3.394969 5.307710 4.573631 2.493793 0.000000 11 H 2.134712 4.574404 5.305226 4.306743 2.459911 12 H 1.090692 2.640239 4.659198 5.013085 4.305742 13 H 2.703715 1.079536 4.021458 5.615034 5.939963 14 H 4.661896 4.022361 1.080438 2.434837 4.763434 15 S 3.150613 4.001659 4.555047 4.527571 4.266738 16 O 3.459951 4.811668 5.762873 5.447485 4.529368 17 O 3.778685 4.420887 4.013224 3.734374 4.007154 18 H 3.451976 1.080087 2.698852 4.924391 6.004269 19 H 4.219580 2.699951 1.080141 3.717338 5.561452 11 12 13 14 15 11 H 0.000000 12 H 2.490978 0.000000 13 H 4.767153 2.441804 0.000000 14 H 5.935734 5.613722 5.101820 0.000000 15 S 3.776952 3.534227 4.322920 5.180850 0.000000 16 O 3.482136 3.548291 4.888693 6.424714 1.409002 17 O 4.353513 4.457537 5.021283 4.380845 1.407842 18 H 5.561261 3.720280 1.799900 3.722432 4.635648 19 H 6.003397 4.926135 3.722096 1.801206 4.979942 16 17 18 19 16 O 0.000000 17 O 2.620526 0.000000 18 H 5.614096 4.840003 0.000000 19 H 6.212191 4.577662 2.080292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3245720 0.7421631 0.7267471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4090131721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 0.000017 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123856811266E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-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=7.90D-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 -0.000161932 -0.000010830 0.000174388 2 6 -0.000152318 -0.000004268 0.000141029 3 6 -0.000191034 -0.000011693 0.000173476 4 6 -0.000232331 -0.000023545 0.000222872 5 6 -0.000243010 -0.000035373 0.000255528 6 6 -0.000221965 -0.000023796 0.000241765 7 6 -0.000118537 -0.000007482 0.000137876 8 6 -0.000108630 0.000011155 0.000094998 9 1 -0.000015905 -0.000000530 0.000013529 10 1 -0.000022187 -0.000002075 0.000020245 11 1 -0.000022955 -0.000003703 0.000024451 12 1 -0.000019395 -0.000001993 0.000022721 13 1 -0.000010840 -0.000000980 0.000013374 14 1 -0.000008832 0.000001542 0.000006466 15 16 0.000936381 0.000067346 -0.000980568 16 8 -0.000008180 0.000078477 -0.000023422 17 8 0.000613138 -0.000033455 -0.000552865 18 1 -0.000005039 0.000000108 0.000007731 19 1 -0.000006429 0.000001093 0.000006407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980568 RMS 0.000233022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010965448 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 10.30690 # 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 -1.263952 0.865786 0.571185 2 6 0 -1.807912 -0.419786 0.057113 3 6 0 -1.167789 -1.659847 0.531315 4 6 0 -0.134405 -1.649641 1.395069 5 6 0 0.397035 -0.389652 1.900463 6 6 0 -0.130908 0.786862 1.509802 7 6 0 -1.759570 2.061685 0.211400 8 6 0 -2.834657 -0.480238 -0.807173 9 1 0 -1.570836 -2.593646 0.136837 10 1 0 0.337746 -2.567522 1.741691 11 1 0 1.233040 -0.442549 2.598334 12 1 0 0.254544 1.734900 1.886877 13 1 0 -1.374693 3.000285 0.580587 14 1 0 -3.231873 -1.408503 -1.191708 15 16 0 1.646992 0.371532 -1.092849 16 8 0 2.806375 0.628220 -0.334743 17 8 0 1.078318 -0.725814 -1.766583 18 1 0 -2.588859 2.185963 -0.469337 19 1 0 -3.345743 0.389078 -1.194176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487568 0.000000 3 C 2.527777 1.473898 0.000000 4 C 2.877852 2.470485 1.346870 0.000000 5 C 2.470219 2.874133 2.436522 1.457883 0.000000 6 C 1.473439 2.525599 2.831774 2.439205 1.347413 7 C 1.343599 2.486733 3.781845 4.220921 3.675994 8 C 2.485712 1.343447 2.441613 3.675422 4.217029 9 H 3.500072 2.188202 1.090890 2.130170 3.441000 10 H 3.965239 3.471948 2.134367 1.088843 2.184454 11 H 3.472181 3.963044 3.393872 2.185137 1.090287 12 H 2.189117 3.499205 3.922357 3.442132 2.129368 13 H 2.137391 3.486917 4.664983 4.880932 4.046327 14 H 3.486100 2.136534 2.700449 4.042755 4.875300 15 S 3.389232 3.726253 3.832414 3.667186 3.331923 16 O 4.176686 4.748001 4.666828 4.102327 3.440513 17 O 3.672136 3.427805 3.346304 3.510015 3.744914 18 H 2.140311 2.770732 4.220308 4.920590 4.600577 19 H 2.770849 2.141240 3.452375 4.601440 4.918496 6 7 8 9 10 6 C 0.000000 7 C 2.442041 0.000000 8 C 3.779442 2.941883 0.000000 9 H 3.922532 4.659752 2.637213 0.000000 10 H 3.394893 5.307549 4.573576 2.493777 0.000000 11 H 2.134644 4.574315 5.305192 4.306728 2.459857 12 H 1.090658 2.640202 4.659174 5.013079 4.305675 13 H 2.703643 1.079537 4.021370 5.614931 5.939788 14 H 4.661950 4.022262 1.080428 2.434880 4.763438 15 S 3.179186 4.020243 4.570810 4.545198 4.287981 16 O 3.472051 4.816736 5.768285 5.455528 4.540757 17 O 3.805932 4.442542 4.036354 3.758966 4.030921 18 H 3.451956 1.080077 2.698737 4.924275 6.004105 19 H 4.219585 2.699853 1.080135 3.717329 5.561375 11 12 13 14 15 11 H 0.000000 12 H 2.490966 0.000000 13 H 4.767041 2.441721 0.000000 14 H 5.935734 5.613713 5.101721 0.000000 15 S 3.802488 3.560401 4.340658 5.194384 0.000000 16 O 3.496408 3.559800 4.893449 6.429858 1.408823 17 O 4.376835 4.481238 5.040861 4.401624 1.407649 18 H 5.561168 3.720234 1.799905 3.722294 4.650093 19 H 6.003332 4.926073 3.721992 1.801185 4.993794 16 17 18 19 16 O 0.000000 17 O 2.621022 0.000000 18 H 5.617226 4.858958 0.000000 19 H 6.216460 4.598146 2.080159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3192559 0.7366473 0.7213835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9850412461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 0.000019 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124995846525E-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 -0.000154587 -0.000006625 0.000168842 2 6 -0.000138039 -0.000000294 0.000129549 3 6 -0.000162418 -0.000006872 0.000147409 4 6 -0.000207887 -0.000017332 0.000199151 5 6 -0.000233353 -0.000029840 0.000247945 6 6 -0.000219782 -0.000018811 0.000240720 7 6 -0.000112684 -0.000004000 0.000132055 8 6 -0.000101502 0.000012998 0.000090862 9 1 -0.000012357 -0.000000059 0.000010245 10 1 -0.000019204 -0.000001680 0.000017516 11 1 -0.000022741 -0.000003247 0.000024124 12 1 -0.000020294 -0.000001720 0.000023540 13 1 -0.000010847 -0.000000737 0.000013186 14 1 -0.000007718 0.000001730 0.000005752 15 16 0.000887084 0.000054307 -0.000927210 16 8 -0.000025378 0.000067047 -0.000030146 17 8 0.000572489 -0.000046532 -0.000507629 18 1 -0.000003826 0.000000278 0.000007145 19 1 -0.000006955 0.000001388 0.000006946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927210 RMS 0.000219198 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 = 0.012161614 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 10.61005 # 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 -1.269643 0.865536 0.577470 2 6 0 -1.812824 -0.419735 0.061835 3 6 0 -1.173498 -1.660019 0.536412 4 6 0 -0.141826 -1.650213 1.402181 5 6 0 0.388346 -0.390514 1.909716 6 6 0 -0.139140 0.786134 1.519064 7 6 0 -1.763741 2.061646 0.216291 8 6 0 -2.838432 -0.479721 -0.803842 9 1 0 -1.575842 -2.593605 0.140755 10 1 0 0.329757 -2.568268 1.749137 11 1 0 1.222998 -0.443833 2.609107 12 1 0 0.245475 1.733967 1.897412 13 1 0 -1.379450 3.000051 0.586584 14 1 0 -3.235221 -1.407763 -1.189325 15 16 0 1.658221 0.371893 -1.106384 16 8 0 2.807623 0.630583 -0.334205 17 8 0 1.093965 -0.727274 -1.780494 18 1 0 -2.591063 2.186315 -0.466749 19 1 0 -3.349052 0.389801 -1.190980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487564 0.000000 3 C 2.527717 1.473860 0.000000 4 C 2.877692 2.470391 1.346848 0.000000 5 C 2.470115 2.874137 2.436588 1.457915 0.000000 6 C 1.473412 2.525640 2.831814 2.439151 1.347350 7 C 1.343601 2.486668 3.781752 4.220763 3.675902 8 C 2.485726 1.343453 2.441595 3.675360 4.217042 9 H 3.500018 2.188172 1.090875 2.130161 3.441056 10 H 3.965084 3.471863 2.134338 1.088850 2.184452 11 H 3.472068 3.963002 3.393872 2.185125 1.090246 12 H 2.189064 3.499196 3.922365 3.442083 2.129316 13 H 2.137357 3.486848 4.664888 4.880765 4.046197 14 H 3.486108 2.136542 2.700462 4.042743 4.875355 15 S 3.413420 3.746941 3.853061 3.690797 3.360165 16 O 4.184549 4.754844 4.674843 4.112945 3.454088 17 O 3.699145 3.455166 3.373344 3.536724 3.772128 18 H 2.140327 2.770660 4.220202 4.920427 4.600490 19 H 2.770863 2.141236 3.452344 4.601352 4.918470 6 7 8 9 10 6 C 0.000000 7 C 2.442023 0.000000 8 C 3.779479 2.941798 0.000000 9 H 3.922561 4.659653 2.637215 0.000000 10 H 3.394822 5.307396 4.573528 2.493761 0.000000 11 H 2.134580 4.574233 5.305160 4.306714 2.459807 12 H 1.090625 2.640169 4.659149 5.013075 4.305615 13 H 2.703575 1.079537 4.021283 5.614830 5.939621 14 H 4.662003 4.022164 1.080417 2.434927 4.763444 15 S 3.208595 4.039129 4.586575 4.561655 4.308523 16 O 3.484568 4.821655 5.773324 5.462210 4.551130 17 O 3.833802 4.464494 4.059418 3.781832 4.053588 18 H 3.451940 1.080068 2.698624 4.924162 6.003949 19 H 4.219592 2.699757 1.080128 3.717324 5.561304 11 12 13 14 15 11 H 0.000000 12 H 2.490958 0.000000 13 H 4.766935 2.441643 0.000000 14 H 5.935736 5.613702 5.101623 0.000000 15 S 3.828799 3.588020 4.358991 5.207670 0.000000 16 O 3.511195 3.572418 4.898348 6.434442 1.408654 17 O 4.400635 4.506066 5.061007 4.422035 1.407472 18 H 5.561082 3.720191 1.799911 3.722158 4.664512 19 H 6.003270 4.926010 3.721890 1.801166 5.008020 16 17 18 19 16 O 0.000000 17 O 2.621479 0.000000 18 H 5.619936 4.877946 0.000000 19 H 6.220666 4.619067 2.080029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3140006 0.7312305 0.7160617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5669519678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 0.000021 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126065342793E-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 -0.000147431 -0.000002825 0.000163417 2 6 -0.000124920 0.000003239 0.000119158 3 6 -0.000136595 -0.000002489 0.000124235 4 6 -0.000185516 -0.000011436 0.000177658 5 6 -0.000224068 -0.000025009 0.000240121 6 6 -0.000217035 -0.000014341 0.000238665 7 6 -0.000107079 -0.000000844 0.000126490 8 6 -0.000094950 0.000014676 0.000087019 9 1 -0.000009101 0.000000606 0.000007460 10 1 -0.000016503 -0.000001220 0.000015066 11 1 -0.000022556 -0.000002883 0.000023645 12 1 -0.000021115 -0.000001658 0.000024060 13 1 -0.000010839 -0.000000558 0.000012936 14 1 -0.000006709 0.000001954 0.000005137 15 16 0.000838829 0.000040706 -0.000874144 16 8 -0.000040979 0.000057291 -0.000036514 17 8 0.000536557 -0.000057195 -0.000468553 18 1 -0.000002636 0.000000422 0.000006712 19 1 -0.000007351 0.000001566 0.000007429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874144 RMS 0.000206270 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 = 0.013377813 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 10.91319 # 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 -1.275424 0.865412 0.583920 2 6 0 -1.817559 -0.419557 0.066444 3 6 0 -1.178613 -1.660030 0.540929 4 6 0 -0.148841 -1.650618 1.408931 5 6 0 0.379492 -0.391234 1.919242 6 6 0 -0.147753 0.785534 1.528827 7 6 0 -1.767953 2.061728 0.221276 8 6 0 -2.842182 -0.479103 -0.800439 9 1 0 -1.579796 -2.593378 0.143576 10 1 0 0.322452 -2.568823 1.755911 11 1 0 1.212563 -0.444970 2.620419 12 1 0 0.235620 1.733144 1.908897 13 1 0 -1.384441 2.999935 0.592879 14 1 0 -3.238345 -1.406919 -1.187081 15 16 0 1.669415 0.372060 -1.120011 16 8 0 2.808553 0.632846 -0.333745 17 8 0 1.109582 -0.729117 -1.794192 18 1 0 -2.593063 2.186788 -0.464347 19 1 0 -3.352681 0.390596 -1.187323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487561 0.000000 3 C 2.527662 1.473825 0.000000 4 C 2.877541 2.470304 1.346829 0.000000 5 C 2.470018 2.874142 2.436654 1.457945 0.000000 6 C 1.473387 2.525680 2.831854 2.439101 1.347291 7 C 1.343603 2.486606 3.781664 4.220612 3.675817 8 C 2.485740 1.343460 2.441581 3.675302 4.217057 9 H 3.499968 2.188145 1.090860 2.130153 3.441110 10 H 3.964938 3.471784 2.134311 1.088858 2.184451 11 H 3.471961 3.962963 3.393873 2.185112 1.090204 12 H 2.189012 3.499185 3.922374 3.442038 2.129269 13 H 2.137324 3.486782 4.664798 4.880604 4.046076 14 H 3.486115 2.136549 2.700477 4.042734 4.875408 15 S 3.437856 3.767402 3.872903 3.713870 3.388743 16 O 4.192262 4.761156 4.681861 4.122779 3.467712 17 O 3.726419 3.482233 3.399298 3.562695 3.799578 18 H 2.140344 2.770592 4.220101 4.920272 4.600410 19 H 2.770875 2.141232 3.452316 4.601269 4.918446 6 7 8 9 10 6 C 0.000000 7 C 2.442009 0.000000 8 C 3.779515 2.941716 0.000000 9 H 3.922590 4.659555 2.637222 0.000000 10 H 3.394756 5.307249 4.573484 2.493747 0.000000 11 H 2.134520 4.574156 5.305129 4.306702 2.459761 12 H 1.090593 2.640140 4.659120 5.013072 4.305562 13 H 2.703511 1.079538 4.021200 5.614730 5.939461 14 H 4.662056 4.022069 1.080407 2.434978 4.763454 15 S 3.238735 4.058267 4.602295 4.576883 4.328282 16 O 3.497461 4.826402 5.777978 5.467537 4.560487 17 O 3.862320 4.486774 4.082461 3.803048 4.075208 18 H 3.451926 1.080058 2.698517 4.924050 6.003799 19 H 4.219598 2.699666 1.080122 3.717326 5.561239 11 12 13 14 15 11 H 0.000000 12 H 2.490956 0.000000 13 H 4.766837 2.441570 0.000000 14 H 5.935738 5.613689 5.101527 0.000000 15 S 3.855784 3.616988 4.377872 5.220668 0.000000 16 O 3.526465 3.586095 4.903360 6.438462 1.408494 17 O 4.424946 4.532043 5.081741 4.442124 1.407312 18 H 5.561001 3.720152 1.799917 3.722024 4.678873 19 H 6.003209 4.925943 3.721792 1.801147 5.022581 16 17 18 19 16 O 0.000000 17 O 2.621899 0.000000 18 H 5.622210 4.896996 0.000000 19 H 6.224795 4.640456 2.079908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3088146 0.7259167 0.7107909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1550243246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000476 -0.000003 0.000500 Rot= 1.000000 -0.000022 0.000022 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127070845265E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140354 0.000000564 0.000157914 2 6 -0.000112873 0.000006337 0.000109689 3 6 -0.000113424 0.000001502 0.000103702 4 6 -0.000165023 -0.000005846 0.000158115 5 6 -0.000214880 -0.000020852 0.000231709 6 6 -0.000213443 -0.000010383 0.000235282 7 6 -0.000101738 0.000002003 0.000121151 8 6 -0.000088951 0.000016182 0.000083408 9 1 -0.000006137 0.000001453 0.000005146 10 1 -0.000014067 -0.000000690 0.000012872 11 1 -0.000022369 -0.000002605 0.000022988 12 1 -0.000021815 -0.000001799 0.000024250 13 1 -0.000010806 -0.000000436 0.000012626 14 1 -0.000005806 0.000002209 0.000004617 15 16 0.000790905 0.000026774 -0.000820702 16 8 -0.000054847 0.000049031 -0.000042509 17 8 0.000504749 -0.000065609 -0.000434543 18 1 -0.000001500 0.000000545 0.000006425 19 1 -0.000007621 0.000001619 0.000007860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820702 RMS 0.000193979 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 = 0.014611935 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 11.21635 # 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 -1.281286 0.865417 0.590523 2 6 0 -1.822119 -0.419249 0.070939 3 6 0 -1.183143 -1.659876 0.544882 4 6 0 -0.155447 -1.650853 1.415319 5 6 0 0.370494 -0.391809 1.929010 6 6 0 -0.156722 0.785061 1.539050 7 6 0 -1.772204 2.061934 0.226355 8 6 0 -2.845911 -0.478384 -0.796961 9 1 0 -1.582724 -2.592963 0.145343 10 1 0 0.315827 -2.569181 1.762019 11 1 0 1.201766 -0.445962 2.632226 12 1 0 0.225018 1.732430 1.921272 13 1 0 -1.389656 2.999940 0.599461 14 1 0 -3.241258 -1.405970 -1.184962 15 16 0 1.680534 0.372011 -1.133663 16 8 0 2.809157 0.635028 -0.333372 17 8 0 1.125217 -0.731328 -1.807745 18 1 0 -2.594873 2.187384 -0.462109 19 1 0 -3.356626 0.391461 -1.183212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487560 0.000000 3 C 2.527611 1.473793 0.000000 4 C 2.877398 2.470222 1.346811 0.000000 5 C 2.469927 2.874149 2.436718 1.457973 0.000000 6 C 1.473365 2.525719 2.831894 2.439055 1.347237 7 C 1.343604 2.486547 3.781577 4.220466 3.675738 8 C 2.485753 1.343465 2.441570 3.675250 4.217070 9 H 3.499920 2.188122 1.090847 2.130147 3.441164 10 H 3.964800 3.471710 2.134285 1.088865 2.184450 11 H 3.471860 3.962926 3.393874 2.185098 1.090164 12 H 2.188962 3.499174 3.922385 3.441997 2.129228 13 H 2.137291 3.486719 4.664709 4.880448 4.045960 14 H 3.486121 2.136554 2.700494 4.042729 4.875459 15 S 3.462462 3.787576 3.891879 3.736324 3.417542 16 O 4.199808 4.766937 4.687897 4.131834 3.481356 17 O 3.754004 3.509079 3.424264 3.588004 3.827299 18 H 2.140360 2.770528 4.220002 4.920122 4.600336 19 H 2.770886 2.141229 3.452292 4.601191 4.918421 6 7 8 9 10 6 C 0.000000 7 C 2.441998 0.000000 8 C 3.779547 2.941639 0.000000 9 H 3.922620 4.659456 2.637237 0.000000 10 H 3.394695 5.307106 4.573445 2.493733 0.000000 11 H 2.134465 4.574085 5.305098 4.306690 2.459717 12 H 1.090562 2.640116 4.659087 5.013070 4.305515 13 H 2.703450 1.079540 4.021121 5.614629 5.939304 14 H 4.662105 4.021976 1.080398 2.435036 4.763467 15 S 3.269482 4.077609 4.617926 4.590836 4.347184 16 O 3.510685 4.830966 5.782249 5.471537 4.568842 17 O 3.891509 4.509427 4.105548 3.822720 4.095856 18 H 3.451917 1.080048 2.698419 4.923937 6.003652 19 H 4.219599 2.699584 1.080116 3.717334 5.561178 11 12 13 14 15 11 H 0.000000 12 H 2.490960 0.000000 13 H 4.766743 2.441503 0.000000 14 H 5.935739 5.613672 5.101435 0.000000 15 S 3.883326 3.647176 4.397250 5.233343 0.000000 16 O 3.542177 3.600762 4.908465 6.441926 1.408345 17 O 4.449791 4.559170 5.103097 4.461962 1.407167 18 H 5.560925 3.720117 1.799924 3.721897 4.693151 19 H 6.003147 4.925869 3.721701 1.801130 5.037441 16 17 18 19 16 O 0.000000 17 O 2.622282 0.000000 18 H 5.624049 4.916166 0.000000 19 H 6.228839 4.662362 2.079807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3037087 0.7207078 0.7055778 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7494213775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000471 0.000010 0.000502 Rot= 1.000000 -0.000027 0.000023 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128016435858E-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 -0.000133284 0.000003551 0.000152190 2 6 -0.000101822 0.000009008 0.000100991 3 6 -0.000092775 0.000005139 0.000085580 4 6 -0.000146216 -0.000000565 0.000140261 5 6 -0.000205556 -0.000017324 0.000222455 6 6 -0.000208817 -0.000006918 0.000230377 7 6 -0.000096651 0.000004562 0.000115991 8 6 -0.000083459 0.000017503 0.000079972 9 1 -0.000003466 0.000002459 0.000003268 10 1 -0.000011879 -0.000000098 0.000010907 11 1 -0.000022142 -0.000002405 0.000022135 12 1 -0.000022358 -0.000002119 0.000024099 13 1 -0.000010746 -0.000000366 0.000012256 14 1 -0.000005008 0.000002487 0.000004183 15 16 0.000742726 0.000012744 -0.000766450 16 8 -0.000066847 0.000042083 -0.000048110 17 8 0.000476516 -0.000071944 -0.000404614 18 1 -0.000000449 0.000000650 0.000006269 19 1 -0.000007766 0.000001554 0.000008239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766450 RMS 0.000182115 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 = 0.015869003 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 11.51950 # 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 -1.287221 0.865551 0.597264 2 6 0 -1.826509 -0.418810 0.075326 3 6 0 -1.187104 -1.659554 0.548291 4 6 0 -0.161647 -1.650917 1.421343 5 6 0 0.361377 -0.392242 1.938981 6 6 0 -0.166015 0.784712 1.549685 7 6 0 -1.776496 2.062265 0.231531 8 6 0 -2.849626 -0.477564 -0.793404 9 1 0 -1.584665 -2.592353 0.146107 10 1 0 0.309873 -2.569341 1.767477 11 1 0 1.190643 -0.446811 2.644469 12 1 0 0.213715 1.731821 1.934464 13 1 0 -1.395087 3.000066 0.606322 14 1 0 -3.243980 -1.404914 -1.182951 15 16 0 1.691536 0.371723 -1.147275 16 8 0 2.809438 0.637150 -0.333097 17 8 0 1.140929 -0.733891 -1.821222 18 1 0 -2.596512 2.188106 -0.460004 19 1 0 -3.360886 0.392398 -1.178656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487560 0.000000 3 C 2.527564 1.473764 0.000000 4 C 2.877261 2.470145 1.346796 0.000000 5 C 2.469843 2.874154 2.436780 1.458000 0.000000 6 C 1.473345 2.525756 2.831935 2.439012 1.347188 7 C 1.343606 2.486491 3.781489 4.220322 3.675663 8 C 2.485764 1.343470 2.441562 3.675201 4.217079 9 H 3.499874 2.188102 1.090835 2.130144 3.441216 10 H 3.964668 3.471641 2.134261 1.088872 2.184451 11 H 3.471765 3.962889 3.393875 2.185084 1.090125 12 H 2.188912 3.499160 3.922397 3.441962 2.129194 13 H 2.137258 3.486660 4.664621 4.880294 4.045850 14 H 3.486126 2.136559 2.700514 4.042727 4.875506 15 S 3.487159 3.807406 3.909936 3.758079 3.446439 16 O 4.207179 4.772197 4.692978 4.140127 3.494994 17 O 3.781958 3.535797 3.448359 3.612737 3.855328 18 H 2.140377 2.770468 4.219903 4.919973 4.600265 19 H 2.770894 2.141224 3.452272 4.601116 4.918391 6 7 8 9 10 6 C 0.000000 7 C 2.441991 0.000000 8 C 3.779574 2.941570 0.000000 9 H 3.922649 4.659353 2.637261 0.000000 10 H 3.394640 5.306962 4.573410 2.493721 0.000000 11 H 2.134414 4.574019 5.305063 4.306680 2.459675 12 H 1.090534 2.640098 4.659046 5.013071 4.305476 13 H 2.703395 1.079542 4.021048 5.614525 5.939147 14 H 4.662149 4.021890 1.080388 2.435104 4.763484 15 S 3.300705 4.097108 4.633430 4.603486 4.365161 16 O 3.524197 4.835344 5.786145 5.474255 4.576223 17 O 3.921387 4.532511 4.128758 3.840980 4.115615 18 H 3.451910 1.080039 2.698336 4.923819 6.003503 19 H 4.219593 2.699515 1.080110 3.717351 5.561121 11 12 13 14 15 11 H 0.000000 12 H 2.490970 0.000000 13 H 4.766655 2.441444 0.000000 14 H 5.935737 5.613647 5.101347 0.000000 15 S 3.911293 3.678442 4.417073 5.245667 0.000000 16 O 3.558281 3.616340 4.913645 6.444853 1.408205 17 O 4.475185 4.587443 5.125113 4.481639 1.407038 18 H 5.560853 3.720088 1.799931 3.721781 4.707330 19 H 6.003080 4.925784 3.721619 1.801114 5.052562 16 17 18 19 16 O 0.000000 17 O 2.622630 0.000000 18 H 5.625466 4.935530 0.000000 19 H 6.232798 4.684843 2.079735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986960 0.7156035 0.7004266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3501950952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 0.000024 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128905000772E-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=7.70D-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 -0.000126186 0.000006141 0.000146152 2 6 -0.000091702 0.000011279 0.000092950 3 6 -0.000074519 0.000008448 0.000069649 4 6 -0.000128919 0.000004392 0.000123877 5 6 -0.000195922 -0.000014361 0.000212211 6 6 -0.000203062 -0.000003927 0.000223889 7 6 -0.000091808 0.000006848 0.000110966 8 6 -0.000078421 0.000018632 0.000076650 9 1 -0.000001088 0.000003586 0.000001787 10 1 -0.000009919 0.000000547 0.000009143 11 1 -0.000021836 -0.000002273 0.000021080 12 1 -0.000022723 -0.000002590 0.000023615 13 1 -0.000010656 -0.000000341 0.000011830 14 1 -0.000004310 0.000002777 0.000003824 15 16 0.000693862 -0.000001154 -0.000711246 16 8 -0.000076834 0.000036268 -0.000053255 17 8 0.000451342 -0.000076396 -0.000377906 18 1 0.000000493 0.000000741 0.000006226 19 1 -0.000007793 0.000001381 0.000008561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711246 RMS 0.000170527 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 = 0.017156243 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 11.82265 # 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 -1.293225 0.865814 0.604130 2 6 0 -1.830740 -0.418238 0.079608 3 6 0 -1.190519 -1.659061 0.551179 4 6 0 -0.167443 -1.650806 1.427004 5 6 0 0.352168 -0.392534 1.949112 6 6 0 -0.175600 0.784486 1.560683 7 6 0 -1.780837 2.062723 0.236812 8 6 0 -2.853339 -0.476640 -0.789762 9 1 0 -1.585667 -2.591543 0.145926 10 1 0 0.304577 -2.569299 1.772295 11 1 0 1.179238 -0.447522 2.657081 12 1 0 0.201766 1.731313 1.948393 13 1 0 -1.400728 3.000313 0.613455 14 1 0 -3.246532 -1.403750 -1.181025 15 16 0 1.702381 0.371179 -1.160780 16 8 0 2.809399 0.639231 -0.332933 17 8 0 1.156788 -0.736794 -1.834690 18 1 0 -2.598011 2.188958 -0.457992 19 1 0 -3.365460 0.393404 -1.173665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487561 0.000000 3 C 2.527518 1.473738 0.000000 4 C 2.877131 2.470072 1.346782 0.000000 5 C 2.469764 2.874159 2.436840 1.458026 0.000000 6 C 1.473327 2.525790 2.831975 2.438972 1.347143 7 C 1.343607 2.486438 3.781399 4.220177 3.675591 8 C 2.485775 1.343475 2.441559 3.675153 4.217082 9 H 3.499827 2.188084 1.090823 2.130142 3.441268 10 H 3.964541 3.471575 2.134238 1.088880 2.184453 11 H 3.471675 3.962851 3.393876 2.185070 1.090087 12 H 2.188865 3.499144 3.922410 3.441932 2.129166 13 H 2.137225 3.486603 4.664529 4.880140 4.045743 14 H 3.486131 2.136562 2.700538 4.042727 4.875547 15 S 3.511869 3.826838 3.927027 3.779059 3.475308 16 O 4.214375 4.776958 4.697142 4.147679 3.508598 17 O 3.810349 3.562491 3.471714 3.636984 3.883696 18 H 2.140393 2.770413 4.219800 4.919823 4.600196 19 H 2.770900 2.141220 3.452255 4.601042 4.918352 6 7 8 9 10 6 C 0.000000 7 C 2.441988 0.000000 8 C 3.779592 2.941510 0.000000 9 H 3.922678 4.659243 2.637294 0.000000 10 H 3.394588 5.306816 4.573379 2.493711 0.000000 11 H 2.134367 4.573956 5.305021 4.306672 2.459637 12 H 1.090507 2.640086 4.658994 5.013072 4.305444 13 H 2.703344 1.079545 4.020983 5.614414 5.938987 14 H 4.662184 4.021811 1.080379 2.435185 4.763506 15 S 3.332266 4.116721 4.648767 4.614809 4.382145 16 O 3.537952 4.839546 5.789687 5.475748 4.582662 17 O 3.951976 4.556101 4.152189 3.857978 4.134572 18 H 3.451907 1.080029 2.698273 4.923693 6.003350 19 H 4.219574 2.699463 1.080105 3.717377 5.561067 11 12 13 14 15 11 H 0.000000 12 H 2.490987 0.000000 13 H 4.766572 2.441395 0.000000 14 H 5.935728 5.613612 5.101267 0.000000 15 S 3.939545 3.710629 4.437290 5.257616 0.000000 16 O 3.574724 3.632746 4.918896 6.447274 1.408074 17 O 4.501133 4.616854 5.147842 4.501260 1.406923 18 H 5.560784 3.720065 1.799939 3.721680 4.721398 19 H 6.003003 4.925683 3.721551 1.801100 5.067906 16 17 18 19 16 O 0.000000 17 O 2.622946 0.000000 18 H 5.626489 4.955183 0.000000 19 H 6.236677 4.707975 2.079707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937909 0.7106013 0.6953401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9573083961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000461 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129738545877E-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=8.54D-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 -0.000119050 0.000008347 0.000139767 2 6 -0.000082447 0.000013165 0.000085468 3 6 -0.000058523 0.000011452 0.000055699 4 6 -0.000112977 0.000009012 0.000108773 5 6 -0.000185876 -0.000011901 0.000200923 6 6 -0.000196165 -0.000001380 0.000215862 7 6 -0.000087208 0.000008874 0.000106047 8 6 -0.000073784 0.000019573 0.000073391 9 1 0.000000994 0.000004797 0.000000662 10 1 -0.000008170 0.000001232 0.000007558 11 1 -0.000021427 -0.000002198 0.000019835 12 1 -0.000022892 -0.000003181 0.000022823 13 1 -0.000010530 -0.000000353 0.000011350 14 1 -0.000003707 0.000003071 0.000003531 15 16 0.000644109 -0.000014785 -0.000655244 16 8 -0.000084754 0.000031407 -0.000057902 17 8 0.000428800 -0.000079067 -0.000353631 18 1 0.000001312 0.000000824 0.000006265 19 1 -0.000007706 0.000001109 0.000008823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655244 RMS 0.000159127 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 = 0.018492782 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 12.12581 # 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 -1.299293 0.866207 0.611108 2 6 0 -1.834824 -0.417532 0.083793 3 6 0 -1.193412 -1.658391 0.553570 4 6 0 -0.172842 -1.650519 1.432297 5 6 0 0.342893 -0.392688 1.959356 6 6 0 -0.185445 0.784380 1.571989 7 6 0 -1.785235 2.063309 0.242206 8 6 0 -2.857063 -0.475613 -0.786028 9 1 0 -1.585784 -2.590525 0.144861 10 1 0 0.299926 -2.569052 1.776485 11 1 0 1.167598 -0.448101 2.669989 12 1 0 0.189225 1.730901 1.962978 13 1 0 -1.406579 3.000683 0.620855 14 1 0 -3.248942 -1.402476 -1.179165 15 16 0 1.713025 0.370360 -1.174111 16 8 0 2.809054 0.641293 -0.332895 17 8 0 1.172872 -0.740028 -1.848216 18 1 0 -2.599403 2.189943 -0.456031 19 1 0 -3.370347 0.394480 -1.168248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487562 0.000000 3 C 2.527472 1.473713 0.000000 4 C 2.877004 2.470001 1.346769 0.000000 5 C 2.469689 2.874162 2.436899 1.458051 0.000000 6 C 1.473311 2.525821 2.832014 2.438935 1.347102 7 C 1.343607 2.486388 3.781303 4.220029 3.675521 8 C 2.485783 1.343478 2.441561 3.675107 4.217076 9 H 3.499780 2.188070 1.090812 2.130143 3.441319 10 H 3.964418 3.471513 2.134217 1.088888 2.184456 11 H 3.471591 3.962813 3.393877 2.185056 1.090049 12 H 2.188820 3.499125 3.922425 3.441906 2.129145 13 H 2.137192 3.486549 4.664433 4.879982 4.045640 14 H 3.486135 2.136564 2.700567 4.042728 4.875579 15 S 3.536514 3.845820 3.943107 3.799186 3.504015 16 O 4.221403 4.781249 4.700437 4.154517 3.522142 17 O 3.839254 3.589275 3.494463 3.660834 3.912431 18 H 2.140409 2.770363 4.219689 4.919668 4.600129 19 H 2.770903 2.141215 3.452243 4.600967 4.918302 6 7 8 9 10 6 C 0.000000 7 C 2.441989 0.000000 8 C 3.779599 2.941463 0.000000 9 H 3.922706 4.659123 2.637339 0.000000 10 H 3.394541 5.306663 4.573350 2.493704 0.000000 11 H 2.134324 4.573897 5.304970 4.306665 2.459601 12 H 1.090483 2.640084 4.658927 5.013076 4.305419 13 H 2.703299 1.079549 4.020927 5.614293 5.938820 14 H 4.662210 4.021741 1.080371 2.435282 4.763531 15 S 3.364026 4.136406 4.663902 4.624789 4.398069 16 O 3.551913 4.843590 5.792900 5.476084 4.588193 17 O 3.983297 4.580280 4.175947 3.873871 4.152809 18 H 3.451908 1.080019 2.698235 4.923552 6.003188 19 H 4.219541 2.699435 1.080100 3.717415 5.561014 11 12 13 14 15 11 H 0.000000 12 H 2.491010 0.000000 13 H 4.766492 2.441358 0.000000 14 H 5.935709 5.613565 5.101194 0.000000 15 S 3.967931 3.743577 4.457850 5.269164 0.000000 16 O 3.591444 3.649902 4.924218 6.449223 1.407951 17 O 4.527630 4.647392 5.171344 4.520941 1.406821 18 H 5.560717 3.720049 1.799948 3.721599 4.735352 19 H 6.002912 4.925561 3.721501 1.801086 5.083433 16 17 18 19 16 O 0.000000 17 O 2.623230 0.000000 18 H 5.627156 4.975236 0.000000 19 H 6.240491 4.731840 2.079734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2890087 0.7056978 0.6903202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5706716035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000457 0.000047 0.000504 Rot= 1.000000 -0.000042 0.000025 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130518525062E-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 -0.000111903 0.000010181 0.000133042 2 6 -0.000074008 0.000014690 0.000078469 3 6 -0.000044641 0.000014166 0.000043529 4 6 -0.000098264 0.000013282 0.000094811 5 6 -0.000175395 -0.000009877 0.000188646 6 6 -0.000188179 0.000000748 0.000206430 7 6 -0.000082838 0.000010657 0.000101208 8 6 -0.000069492 0.000020326 0.000070160 9 1 0.000002786 0.000006053 -0.000000151 10 1 -0.000006615 0.000001945 0.000006133 11 1 -0.000020899 -0.000002167 0.000018425 12 1 -0.000022865 -0.000003861 0.000021757 13 1 -0.000010368 -0.000000396 0.000010827 14 1 -0.000003191 0.000003363 0.000003290 15 16 0.000593420 -0.000028072 -0.000598934 16 8 -0.000090557 0.000027328 -0.000061964 17 8 0.000408531 -0.000080017 -0.000331073 18 1 0.000001993 0.000000901 0.000006367 19 1 -0.000007515 0.000000752 0.000009028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598934 RMS 0.000147889 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 = 0.019885768 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 12.42896 # 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 -1.305424 0.866732 0.618188 2 6 0 -1.838775 -0.416687 0.087886 3 6 0 -1.195811 -1.657539 0.555487 4 6 0 -0.177846 -1.650052 1.437217 5 6 0 0.333585 -0.392705 1.969664 6 6 0 -0.195518 0.784390 1.583554 7 6 0 -1.789707 2.064025 0.247727 8 6 0 -2.860811 -0.474480 -0.782195 9 1 0 -1.585071 -2.589289 0.142972 10 1 0 0.295909 -2.568593 1.780050 11 1 0 1.155776 -0.448552 2.683114 12 1 0 0.176145 1.730579 1.978137 13 1 0 -1.412641 3.001176 0.628523 14 1 0 -3.251236 -1.401090 -1.177350 15 16 0 1.723424 0.369251 -1.187202 16 8 0 2.808416 0.643352 -0.332998 17 8 0 1.189264 -0.743588 -1.861858 18 1 0 -2.600728 2.191065 -0.454074 19 1 0 -3.375552 0.395625 -1.162411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487564 0.000000 3 C 2.527427 1.473691 0.000000 4 C 2.876881 2.469933 1.346758 0.000000 5 C 2.469619 2.874163 2.436956 1.458076 0.000000 6 C 1.473297 2.525847 2.832053 2.438901 1.347064 7 C 1.343607 2.486340 3.781198 4.219876 3.675452 8 C 2.485790 1.343481 2.441566 3.675060 4.217059 9 H 3.499730 2.188058 1.090802 2.130145 3.441369 10 H 3.964297 3.471454 2.134199 1.088896 2.184460 11 H 3.471513 3.962772 3.393878 2.185042 1.090013 12 H 2.188776 3.499101 3.922441 3.441885 2.129130 13 H 2.137160 3.486497 4.664329 4.879819 4.045539 14 H 3.486138 2.136567 2.700603 4.042730 4.875600 15 S 3.561017 3.864299 3.958128 3.818375 3.532426 16 O 4.228278 4.785103 4.702908 4.160664 3.535598 17 O 3.868750 3.616267 3.516738 3.684367 3.941556 18 H 2.140424 2.770318 4.219568 4.919504 4.600061 19 H 2.770903 2.141209 3.452234 4.600890 4.918237 6 7 8 9 10 6 C 0.000000 7 C 2.441994 0.000000 8 C 3.779592 2.941430 0.000000 9 H 3.922734 4.658989 2.637397 0.000000 10 H 3.394496 5.306501 4.573324 2.493699 0.000000 11 H 2.134286 4.573841 5.304905 4.306660 2.459567 12 H 1.090460 2.640091 4.658844 5.013080 4.305399 13 H 2.703260 1.079553 4.020884 5.614159 5.938643 14 H 4.662223 4.021683 1.080363 2.435400 4.763561 15 S 3.395846 4.156125 4.678796 4.633407 4.412858 16 O 3.566046 4.847503 5.795815 5.475330 4.592848 17 O 4.015371 4.605140 4.200143 3.888816 4.170398 18 H 3.451912 1.080009 2.698229 4.923394 6.003012 19 H 4.219488 2.699435 1.080095 3.717467 5.560961 11 12 13 14 15 11 H 0.000000 12 H 2.491040 0.000000 13 H 4.766418 2.441335 0.000000 14 H 5.935677 5.613501 5.101132 0.000000 15 S 3.996295 3.777123 4.478705 5.280288 0.000000 16 O 3.608379 3.667732 4.929623 6.450741 1.407837 17 O 4.554661 4.679047 5.195687 4.540803 1.406734 18 H 5.560652 3.720043 1.799957 3.721541 4.749187 19 H 6.002802 4.925414 3.721472 1.801073 5.099105 16 17 18 19 16 O 0.000000 17 O 2.623485 0.000000 18 H 5.627514 4.995807 0.000000 19 H 6.244258 4.756530 2.079831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843660 0.7008886 0.6853688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1901895407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 0.000025 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131246144254E-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 -0.000104789 0.000011654 0.000126027 2 6 -0.000066332 0.000015875 0.000071908 3 6 -0.000032730 0.000016609 0.000032943 4 6 -0.000084679 0.000017193 0.000081888 5 6 -0.000164516 -0.000008221 0.000175504 6 6 -0.000179230 0.000002482 0.000195815 7 6 -0.000078698 0.000012207 0.000096446 8 6 -0.000065499 0.000020900 0.000066928 9 1 0.000004295 0.000007320 -0.000000695 10 1 -0.000005236 0.000002675 0.000004850 11 1 -0.000020247 -0.000002172 0.000016882 12 1 -0.000022648 -0.000004609 0.000020461 13 1 -0.000010173 -0.000000464 0.000010266 14 1 -0.000002755 0.000003647 0.000003096 15 16 0.000541967 -0.000041017 -0.000543038 16 8 -0.000094270 0.000023876 -0.000065358 17 8 0.000390232 -0.000079246 -0.000309599 18 1 0.000002531 0.000000973 0.000006502 19 1 -0.000007224 0.000000318 0.000009173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543038 RMS 0.000136840 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 = 0.021350011 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 12.73212 # 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 -1.311619 0.867390 0.625357 2 6 0 -1.842608 -0.415700 0.091892 3 6 0 -1.197741 -1.656497 0.556949 4 6 0 -0.182456 -1.649401 1.441752 5 6 0 0.324275 -0.392585 1.979980 6 6 0 -0.205787 0.784515 1.595324 7 6 0 -1.794269 2.064873 0.253388 8 6 0 -2.864601 -0.473239 -0.778259 9 1 0 -1.583582 -2.587824 0.140314 10 1 0 0.292518 -2.567917 1.782987 11 1 0 1.143829 -0.448880 2.696371 12 1 0 0.162581 1.730342 1.993792 13 1 0 -1.418921 3.001793 0.636460 14 1 0 -3.253441 -1.399589 -1.175561 15 16 0 1.733531 0.367834 -1.199989 16 8 0 2.807506 0.645424 -0.333256 17 8 0 1.206048 -0.747473 -1.875667 18 1 0 -2.602028 2.192330 -0.452075 19 1 0 -3.381078 0.396839 -1.156161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487566 0.000000 3 C 2.527380 1.473671 0.000000 4 C 2.876760 2.469867 1.346748 0.000000 5 C 2.469552 2.874159 2.437012 1.458099 0.000000 6 C 1.473285 2.525867 2.832090 2.438868 1.347030 7 C 1.343606 2.486295 3.781083 4.219713 3.675384 8 C 2.485795 1.343482 2.441577 3.675011 4.217027 9 H 3.499677 2.188050 1.090793 2.130149 3.441420 10 H 3.964177 3.471398 2.134182 1.088905 2.184464 11 H 3.471439 3.962728 3.393879 2.185029 1.089978 12 H 2.188736 3.499071 3.922457 3.441869 2.129121 13 H 2.137128 3.486449 4.664216 4.879647 4.045440 14 H 3.486140 2.136568 2.700647 4.042732 4.875607 15 S 3.585301 3.882223 3.972040 3.836540 3.560400 16 O 4.235020 4.788558 4.704605 4.166143 3.548938 17 O 3.898917 3.643579 3.538665 3.707652 3.971082 18 H 2.140439 2.770278 4.219433 4.919330 4.599992 19 H 2.770900 2.141203 3.452230 4.600808 4.918152 6 7 8 9 10 6 C 0.000000 7 C 2.442004 0.000000 8 C 3.779568 2.941415 0.000000 9 H 3.922761 4.658838 2.637471 0.000000 10 H 3.394456 5.306326 4.573299 2.493698 0.000000 11 H 2.134252 4.573788 5.304824 4.306656 2.459536 12 H 1.090440 2.640109 4.658741 5.013086 4.305387 13 H 2.703227 1.079559 4.020854 5.614009 5.938453 14 H 4.662221 4.021638 1.080356 2.435541 4.763594 15 S 3.427587 4.175837 4.693408 4.640643 4.426432 16 O 3.580321 4.851321 5.798468 5.473556 4.596652 17 O 4.048216 4.630774 4.224890 3.902962 4.187399 18 H 3.451920 1.079999 2.698258 4.923213 6.002820 19 H 4.219412 2.699469 1.080090 3.717533 5.560907 11 12 13 14 15 11 H 0.000000 12 H 2.491078 0.000000 13 H 4.766347 2.441329 0.000000 14 H 5.935629 5.613419 5.101082 0.000000 15 S 4.024474 3.811109 4.499805 5.290961 0.000000 16 O 3.625460 3.686167 4.935130 6.451870 1.407730 17 O 4.582201 4.711805 5.220943 4.560969 1.406659 18 H 5.560588 3.720048 1.799966 3.721511 4.762902 19 H 6.002668 4.925236 3.721469 1.801061 5.114879 16 17 18 19 16 O 0.000000 17 O 2.623711 0.000000 18 H 5.627618 5.017021 0.000000 19 H 6.248002 4.782140 2.080010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798801 0.6961695 0.6804877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8157983648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000449 0.000071 0.000503 Rot= 1.000000 -0.000051 0.000024 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131922616974E-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 -0.000097758 0.000012780 0.000118793 2 6 -0.000059373 0.000016739 0.000065744 3 6 -0.000022646 0.000018795 0.000023758 4 6 -0.000072133 0.000020741 0.000069940 5 6 -0.000153340 -0.000006872 0.000161690 6 6 -0.000169481 0.000003844 0.000184274 7 6 -0.000074794 0.000013547 0.000091769 8 6 -0.000061767 0.000021299 0.000063688 9 1 0.000005534 0.000008569 -0.000001012 10 1 -0.000004025 0.000003418 0.000003696 11 1 -0.000019469 -0.000002203 0.000015246 12 1 -0.000022257 -0.000005403 0.000018982 13 1 -0.000009950 -0.000000557 0.000009678 14 1 -0.000002388 0.000003919 0.000002935 15 16 0.000490091 -0.000053697 -0.000488470 16 8 -0.000095958 0.000020934 -0.000067977 17 8 0.000373632 -0.000076716 -0.000288652 18 1 0.000002926 0.000001043 0.000006655 19 1 -0.000006844 -0.000000180 0.000009264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490091 RMS 0.000126050 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 = 0.022905420 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 13.03527 # 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 -1.317879 0.868183 0.632609 2 6 0 -1.846338 -0.414567 0.095818 3 6 0 -1.199225 -1.655258 0.557971 4 6 0 -0.186669 -1.648560 1.445885 5 6 0 0.314999 -0.392329 1.990251 6 6 0 -0.216220 0.784754 1.607250 7 6 0 -1.798940 2.065857 0.259206 8 6 0 -2.868447 -0.471888 -0.774212 9 1 0 -1.581372 -2.586120 0.136937 10 1 0 0.289754 -2.567016 1.785287 11 1 0 1.131817 -0.449087 2.709672 12 1 0 0.148586 1.730185 2.009865 13 1 0 -1.425429 3.002537 0.644671 14 1 0 -3.255583 -1.397967 -1.173782 15 16 0 1.743297 0.366094 -1.212409 16 8 0 2.806344 0.647522 -0.333686 17 8 0 1.223306 -0.751683 -1.889681 18 1 0 -2.603351 2.193741 -0.449982 19 1 0 -3.386930 0.398123 -1.149505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487569 0.000000 3 C 2.527331 1.473652 0.000000 4 C 2.876639 2.469801 1.346740 0.000000 5 C 2.469489 2.874151 2.437066 1.458122 0.000000 6 C 1.473275 2.525882 2.832127 2.438838 1.347000 7 C 1.343604 2.486252 3.780954 4.219540 3.675314 8 C 2.485798 1.343482 2.441593 3.674959 4.216979 9 H 3.499618 2.188044 1.090784 2.130155 3.441470 10 H 3.964057 3.471344 2.134167 1.088914 2.184470 11 H 3.471369 3.962679 3.393880 2.185017 1.089945 12 H 2.188698 3.499036 3.922475 3.441858 2.129118 13 H 2.137096 3.486403 4.664090 4.879464 4.045342 14 H 3.486141 2.136570 2.700698 4.042732 4.875599 15 S 3.609291 3.899534 3.984790 3.853587 3.587795 16 O 4.241654 4.791654 4.705574 4.170970 3.562130 17 O 3.929826 3.671317 3.560352 3.730740 4.001003 18 H 2.140454 2.770242 4.219281 4.919140 4.599920 19 H 2.770895 2.141196 3.452230 4.600720 4.918044 6 7 8 9 10 6 C 0.000000 7 C 2.442018 0.000000 8 C 3.779526 2.941419 0.000000 9 H 3.922786 4.658667 2.637562 0.000000 10 H 3.394417 5.306136 4.573274 2.493699 0.000000 11 H 2.134222 4.573737 5.304722 4.306654 2.459508 12 H 1.090422 2.640140 4.658614 5.013093 4.305380 13 H 2.703203 1.079566 4.020840 5.613840 5.938247 14 H 4.662203 4.021609 1.080349 2.435708 4.763631 15 S 3.459113 4.195508 4.707697 4.646475 4.438706 16 O 3.594713 4.855083 5.800895 5.470830 4.599623 17 O 4.081838 4.657276 4.250294 3.916447 4.203849 18 H 3.451933 1.079990 2.698329 4.923006 6.002607 19 H 4.219311 2.699540 1.080087 3.717617 5.560850 11 12 13 14 15 11 H 0.000000 12 H 2.491124 0.000000 13 H 4.766282 2.441343 0.000000 14 H 5.935559 5.613315 5.101046 0.000000 15 S 4.052302 3.845373 4.521106 5.301151 0.000000 16 O 3.642612 3.705140 4.940766 6.452654 1.407631 17 O 4.610204 4.745645 5.247180 4.581554 1.406597 18 H 5.560524 3.720065 1.799976 3.721513 4.776499 19 H 6.002506 4.925025 3.721495 1.801050 5.130713 16 17 18 19 16 O 0.000000 17 O 2.623910 0.000000 18 H 5.627532 5.039004 0.000000 19 H 6.251752 4.808762 2.080283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755696 0.6915369 0.6756798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4475164297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000445 0.000084 0.000501 Rot= 1.000000 -0.000055 0.000023 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132549350869E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090898 0.000013573 0.000111443 2 6 -0.000053082 0.000017295 0.000059948 3 6 -0.000014239 0.000020738 0.000015797 4 6 -0.000060576 0.000023926 0.000058942 5 6 -0.000142004 -0.000005766 0.000147430 6 6 -0.000159107 0.000004846 0.000172100 7 6 -0.000071125 0.000014673 0.000087184 8 6 -0.000058260 0.000021543 0.000060438 9 1 0.000006519 0.000009780 -0.000001147 10 1 -0.000002967 0.000004167 0.000002656 11 1 -0.000018579 -0.000002250 0.000013561 12 1 -0.000021715 -0.000006226 0.000017373 13 1 -0.000009709 -0.000000669 0.000009082 14 1 -0.000002076 0.000004179 0.000002796 15 16 0.000438329 -0.000066221 -0.000436230 16 8 -0.000095786 0.000018372 -0.000069750 17 8 0.000358481 -0.000072336 -0.000267733 18 1 0.000003182 0.000001115 0.000006797 19 1 -0.000006388 -0.000000739 0.000009314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438329 RMS 0.000115620 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 = 0.024602653 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 13.33842 # 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 -1.324207 0.869114 0.639931 2 6 0 -1.849979 -0.413284 0.099664 3 6 0 -1.200286 -1.653813 0.558564 4 6 0 -0.190480 -1.647522 1.449596 5 6 0 0.305795 -0.391936 2.000416 6 6 0 -0.226787 0.785105 1.619281 7 6 0 -1.803745 2.066979 0.265195 8 6 0 -2.872364 -0.470422 -0.770052 9 1 0 -1.578489 -2.584163 0.132884 10 1 0 0.287618 -2.565881 1.786932 11 1 0 1.119805 -0.449177 2.722926 12 1 0 0.134210 1.730102 2.026282 13 1 0 -1.432177 3.003408 0.653163 14 1 0 -3.257687 -1.396222 -1.172000 15 16 0 1.752676 0.364017 -1.224403 16 8 0 2.804953 0.649656 -0.334299 17 8 0 1.241111 -0.756221 -1.903919 18 1 0 -2.604746 2.195305 -0.447747 19 1 0 -3.393116 0.399475 -1.142445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487571 0.000000 3 C 2.527279 1.473636 0.000000 4 C 2.876518 2.469736 1.346732 0.000000 5 C 2.469428 2.874138 2.437119 1.458145 0.000000 6 C 1.473267 2.525890 2.832162 2.438808 1.346972 7 C 1.343601 2.486210 3.780810 4.219354 3.675243 8 C 2.485800 1.343482 2.441614 3.674902 4.216912 9 H 3.499555 2.188042 1.090776 2.130163 3.441520 10 H 3.963936 3.471292 2.134155 1.088925 2.184477 11 H 3.471304 3.962626 3.393882 2.185005 1.089912 12 H 2.188663 3.498994 3.922493 3.441850 2.129121 13 H 2.137064 3.486359 4.663950 4.879269 4.045244 14 H 3.486142 2.136572 2.700760 4.042731 4.875573 15 S 3.632915 3.916181 3.996322 3.869421 3.614469 16 O 4.248206 4.794430 4.705860 4.175157 3.575137 17 O 3.961534 3.699567 3.581887 3.753657 4.031297 18 H 2.140469 2.770211 4.219109 4.918934 4.599844 19 H 2.770887 2.141188 3.452235 4.600625 4.917911 6 7 8 9 10 6 C 0.000000 7 C 2.442037 0.000000 8 C 3.779463 2.941444 0.000000 9 H 3.922811 4.658473 2.637671 0.000000 10 H 3.394382 5.305929 4.573249 2.493705 0.000000 11 H 2.134196 4.573688 5.304598 4.306655 2.459483 12 H 1.090407 2.640185 4.658463 5.013100 4.305379 13 H 2.703186 1.079574 4.020843 5.613648 5.938022 14 H 4.662166 4.021597 1.080343 2.435905 4.763672 15 S 3.490290 4.215105 4.721622 4.650877 4.449589 16 O 3.609193 4.858837 5.803136 5.467213 4.601769 17 O 4.116230 4.684727 4.276449 3.929388 4.219763 18 H 3.451950 1.079980 2.698444 4.922769 6.002371 19 H 4.219180 2.699653 1.080084 3.717719 5.560791 11 12 13 14 15 11 H 0.000000 12 H 2.491177 0.000000 13 H 4.766221 2.441378 0.000000 14 H 5.935467 5.613187 5.101024 0.000000 15 S 4.079610 3.879765 4.542568 5.310830 0.000000 16 O 3.659752 3.724591 4.946564 6.453136 1.407538 17 O 4.638608 4.780535 5.274462 4.602662 1.406547 18 H 5.560461 3.720096 1.799987 3.721550 4.789982 19 H 6.002313 4.924777 3.721553 1.801039 5.146566 16 17 18 19 16 O 0.000000 17 O 2.624081 0.000000 18 H 5.627321 5.061873 0.000000 19 H 6.255538 4.836480 2.080658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2714541 0.6869885 0.6709485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0854772877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000442 0.000097 0.000499 Rot= 1.000000 -0.000059 0.000022 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133128058341E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=8.82D-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 -0.000084255 0.000014050 0.000104061 2 6 -0.000047421 0.000017566 0.000054509 3 6 -0.000007354 0.000022457 0.000008903 4 6 -0.000049957 0.000026751 0.000048859 5 6 -0.000130671 -0.000004843 0.000132977 6 6 -0.000148330 0.000005494 0.000159595 7 6 -0.000067716 0.000015611 0.000082739 8 6 -0.000054952 0.000021634 0.000057189 9 1 0.000007268 0.000010929 -0.000001135 10 1 -0.000002061 0.000004924 0.000001725 11 1 -0.000017585 -0.000002308 0.000011868 12 1 -0.000021041 -0.000007070 0.000015678 13 1 -0.000009448 -0.000000802 0.000008473 14 1 -0.000001821 0.000004425 0.000002680 15 16 0.000387314 -0.000078742 -0.000387254 16 8 -0.000093967 0.000016136 -0.000070639 17 8 0.000344551 -0.000066048 -0.000246470 18 1 0.000003300 0.000001184 0.000006924 19 1 -0.000005852 -0.000001347 0.000009319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387314 RMS 0.000105669 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 = 0.026525807 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 13.64157 # 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 -1.330606 0.870185 0.647317 2 6 0 -1.853546 -0.411845 0.103433 3 6 0 -1.200943 -1.652154 0.558735 4 6 0 -0.193880 -1.646281 1.452859 5 6 0 0.296704 -0.391405 2.010414 6 6 0 -0.237453 0.785567 1.631366 7 6 0 -1.808707 2.068242 0.271376 8 6 0 -2.876367 -0.468841 -0.765776 9 1 0 -1.574982 -2.581942 0.128195 10 1 0 0.286119 -2.564503 1.787897 11 1 0 1.107863 -0.449150 2.736036 12 1 0 0.119508 1.730088 2.042968 13 1 0 -1.439182 3.004407 0.661948 14 1 0 -3.259776 -1.394349 -1.170203 15 16 0 1.761621 0.361588 -1.235917 16 8 0 2.803360 0.651835 -0.335107 17 8 0 1.259525 -0.761089 -1.918386 18 1 0 -2.606267 2.197025 -0.445318 19 1 0 -3.399640 0.400896 -1.134990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487574 0.000000 3 C 2.527223 1.473621 0.000000 4 C 2.876395 2.469671 1.346725 0.000000 5 C 2.469369 2.874120 2.437171 1.458168 0.000000 6 C 1.473260 2.525892 2.832196 2.438781 1.346947 7 C 1.343597 2.486171 3.780648 4.219153 3.675170 8 C 2.485800 1.343480 2.441641 3.674840 4.216824 9 H 3.499484 2.188044 1.090769 2.130173 3.441570 10 H 3.963812 3.471242 2.134145 1.088936 2.184486 11 H 3.471242 3.962566 3.393883 2.184995 1.089881 12 H 2.188631 3.498945 3.922512 3.441847 2.129130 13 H 2.137032 3.486318 4.663794 4.879060 4.045146 14 H 3.486142 2.136574 2.700830 4.042727 4.875527 15 S 3.656105 3.932110 4.006584 3.883946 3.640281 16 O 4.254704 4.796926 4.705503 4.178709 3.587916 17 O 3.994078 3.728395 3.603336 3.776406 4.061915 18 H 2.140483 2.770183 4.218914 4.918708 4.599764 19 H 2.770876 2.141179 3.452244 4.600521 4.917750 6 7 8 9 10 6 C 0.000000 7 C 2.442062 0.000000 8 C 3.779378 2.941491 0.000000 9 H 3.922834 4.658255 2.637800 0.000000 10 H 3.394348 5.305701 4.573223 2.493715 0.000000 11 H 2.134174 4.573641 5.304448 4.306657 2.459461 12 H 1.090393 2.640246 4.658283 5.013109 4.305384 13 H 2.703178 1.079584 4.020864 5.613433 5.937776 14 H 4.662109 4.021602 1.080337 2.436134 4.763716 15 S 3.520989 4.234601 4.735143 4.653826 4.458987 16 O 3.623733 4.862632 5.805230 5.462769 4.603094 17 O 4.151364 4.713196 4.303432 3.941882 4.235133 18 H 3.451972 1.079971 2.698608 4.922499 6.002108 19 H 4.219019 2.699811 1.080081 3.717840 5.560727 11 12 13 14 15 11 H 0.000000 12 H 2.491238 0.000000 13 H 4.766166 2.441438 0.000000 14 H 5.935349 5.613033 5.101019 0.000000 15 S 4.106228 3.914131 4.564156 5.319967 0.000000 16 O 3.676792 3.744454 4.952562 6.453361 1.407453 17 O 4.667328 4.816423 5.302839 4.624378 1.406508 18 H 5.560397 3.720141 1.799998 3.721625 4.803365 19 H 6.002083 4.924487 3.721647 1.801029 5.162397 16 17 18 19 16 O 0.000000 17 O 2.624224 0.000000 18 H 5.627061 5.085736 0.000000 19 H 6.259393 4.865361 2.081146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675543 0.6825228 0.6662977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7299353322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000439 0.000110 0.000496 Rot= 1.000000 -0.000064 0.000020 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133660792873E-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=1.91D-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 -0.000077915 0.000014228 0.000096751 2 6 -0.000042346 0.000017569 0.000049412 3 6 -0.000001857 0.000023960 0.000002934 4 6 -0.000040262 0.000029219 0.000039707 5 6 -0.000119508 -0.000004051 0.000118576 6 6 -0.000137315 0.000005804 0.000147032 7 6 -0.000064562 0.000016353 0.000078456 8 6 -0.000051822 0.000021592 0.000053959 9 1 0.000007806 0.000012002 -0.000001022 10 1 -0.000001293 0.000005687 0.000000887 11 1 -0.000016508 -0.000002369 0.000010211 12 1 -0.000020260 -0.000007917 0.000013944 13 1 -0.000009185 -0.000000952 0.000007882 14 1 -0.000001605 0.000004657 0.000002575 15 16 0.000337793 -0.000091361 -0.000342409 16 8 -0.000090773 0.000014137 -0.000070631 17 8 0.000331581 -0.000057810 -0.000224564 18 1 0.000003288 0.000001258 0.000007004 19 1 -0.000005257 -0.000002005 0.000009297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342409 RMS 0.000096320 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 = 0.028830316 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 13.94471 # 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 -1.337079 0.871397 0.654754 2 6 0 -1.857051 -0.410247 0.107123 3 6 0 -1.201214 -1.650274 0.558489 4 6 0 -0.196856 -1.644830 1.455643 5 6 0 0.287769 -0.390735 2.020181 6 6 0 -0.248185 0.786140 1.643453 7 6 0 -1.813856 2.069646 0.277768 8 6 0 -2.880470 -0.467141 -0.761385 9 1 0 -1.570898 -2.579445 0.122904 10 1 0 0.285267 -2.562871 1.788155 11 1 0 1.096063 -0.449008 2.748906 12 1 0 0.104534 1.730139 2.059851 13 1 0 -1.446466 3.005535 0.671037 14 1 0 -3.261869 -1.392344 -1.168386 15 16 0 1.770095 0.358795 -1.246905 16 8 0 2.801588 0.654065 -0.336113 17 8 0 1.278590 -0.766285 -1.933060 18 1 0 -2.607972 2.198903 -0.442643 19 1 0 -3.406508 0.402383 -1.127145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487576 0.000000 3 C 2.527162 1.473608 0.000000 4 C 2.876270 2.469605 1.346719 0.000000 5 C 2.469311 2.874095 2.437222 1.458190 0.000000 6 C 1.473256 2.525886 2.832229 2.438755 1.346924 7 C 1.343591 2.486133 3.780468 4.218936 3.675093 8 C 2.485798 1.343476 2.441673 3.674771 4.216714 9 H 3.499407 2.188048 1.090761 2.130185 3.441621 10 H 3.963686 3.471194 2.134137 1.088947 2.184495 11 H 3.471184 3.962499 3.393884 2.184985 1.089851 12 H 2.188603 3.498887 3.922532 3.441849 2.129144 13 H 2.137001 3.486279 4.663622 4.878834 4.045047 14 H 3.486142 2.136576 2.700912 4.042720 4.875460 15 S 3.678804 3.947278 4.015530 3.897073 3.665097 16 O 4.261176 4.799181 4.704542 4.181624 3.600419 17 O 4.027469 3.757838 3.624731 3.798959 4.092783 18 H 2.140496 2.770160 4.218696 4.918461 4.599678 19 H 2.770862 2.141169 3.452258 4.600407 4.917559 6 7 8 9 10 6 C 0.000000 7 C 2.442092 0.000000 8 C 3.779270 2.941563 0.000000 9 H 3.922857 4.658011 2.637949 0.000000 10 H 3.394317 5.305451 4.573197 2.493729 0.000000 11 H 2.134156 4.573596 5.304270 4.306661 2.459441 12 H 1.090382 2.640323 4.658075 5.013118 4.305395 13 H 2.703180 1.079594 4.020905 5.613193 5.937508 14 H 4.662030 4.021627 1.080332 2.436396 4.763764 15 S 3.551091 4.253981 4.748227 4.655305 4.466815 16 O 3.638302 4.866523 5.807215 5.457557 4.603593 17 O 4.187183 4.742730 4.331291 3.953999 4.249923 18 H 3.451998 1.079962 2.698823 4.922193 6.001815 19 H 4.218826 2.700016 1.080079 3.717982 5.560658 11 12 13 14 15 11 H 0.000000 12 H 2.491307 0.000000 13 H 4.766116 2.441524 0.000000 14 H 5.935203 5.612851 5.101030 0.000000 15 S 4.131994 3.948331 4.585848 5.328539 0.000000 16 O 3.693634 3.764662 4.958803 6.453371 1.407375 17 O 4.696252 4.853234 5.332342 4.646767 1.406482 18 H 5.560332 3.720202 1.800009 3.721740 4.816670 19 H 6.001816 4.924155 3.721777 1.801019 5.178172 16 17 18 19 16 O 0.000000 17 O 2.624340 0.000000 18 H 5.626830 5.110680 0.000000 19 H 6.263349 4.895450 2.081751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638920 0.6781398 0.6617317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3812810656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 0.000018 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134149917761E-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=1.89D-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=2.17D-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 -0.000071924 0.000014123 0.000089604 2 6 -0.000037818 0.000017314 0.000044657 3 6 0.000002399 0.000025276 -0.000002233 4 6 -0.000031450 0.000031334 0.000031460 5 6 -0.000108671 -0.000003335 0.000104449 6 6 -0.000126264 0.000005772 0.000134664 7 6 -0.000061683 0.000016917 0.000074377 8 6 -0.000048846 0.000021426 0.000050759 9 1 0.000008145 0.000012989 -0.000000829 10 1 -0.000000667 0.000006453 0.000000141 11 1 -0.000015363 -0.000002423 0.000008625 12 1 -0.000019392 -0.000008758 0.000012216 13 1 -0.000008915 -0.000001123 0.000007300 14 1 -0.000001426 0.000004876 0.000002478 15 16 0.000290588 -0.000104146 -0.000302287 16 8 -0.000086563 0.000012350 -0.000069814 17 8 0.000319298 -0.000047673 -0.000201857 18 1 0.000003153 0.000001333 0.000007040 19 1 -0.000004601 -0.000002705 0.000009250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319298 RMS 0.000087691 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 = 0.031769315 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 14.24785 # 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 -1.343630 0.872750 0.662235 2 6 0 -1.860507 -0.408487 0.110731 3 6 0 -1.201119 -1.648164 0.557825 4 6 0 -0.199398 -1.643162 1.457918 5 6 0 0.279035 -0.389924 2.029651 6 6 0 -0.258948 0.786821 1.655490 7 6 0 -1.819224 2.071193 0.284391 8 6 0 -2.884682 -0.465323 -0.756882 9 1 0 -1.566283 -2.576662 0.117040 10 1 0 0.285073 -2.560977 1.787672 11 1 0 1.084484 -0.448751 2.761434 12 1 0 0.089345 1.730248 2.076855 13 1 0 -1.454053 3.006789 0.680446 14 1 0 -3.263986 -1.390207 -1.166547 15 16 0 1.778073 0.355625 -1.257332 16 8 0 2.799663 0.656353 -0.337320 17 8 0 1.298326 -0.771809 -1.947899 18 1 0 -2.609925 2.200942 -0.439665 19 1 0 -3.413723 0.403935 -1.118922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487577 0.000000 3 C 2.527097 1.473596 0.000000 4 C 2.876143 2.469538 1.346713 0.000000 5 C 2.469255 2.874064 2.437272 1.458213 0.000000 6 C 1.473253 2.525873 2.832261 2.438729 1.346904 7 C 1.343584 2.486096 3.780269 4.218701 3.675013 8 C 2.485794 1.343472 2.441711 3.674697 4.216582 9 H 3.499322 2.188056 1.090755 2.130199 3.441672 10 H 3.963555 3.471147 2.134132 1.088960 2.184506 11 H 3.471130 3.962426 3.393886 2.184977 1.089823 12 H 2.188578 3.498822 3.922552 3.441854 2.129164 13 H 2.136971 3.486242 4.663431 4.878593 4.044948 14 H 3.486141 2.136578 2.701004 4.042710 4.875372 15 S 3.700971 3.961657 4.023127 3.908725 3.688796 16 O 4.267648 4.801231 4.703013 4.183900 3.612591 17 O 4.061688 3.787900 3.646077 3.821260 4.123796 18 H 2.140508 2.770141 4.218452 4.918190 4.599587 19 H 2.770847 2.141158 3.452276 4.600283 4.917336 6 7 8 9 10 6 C 0.000000 7 C 2.442127 0.000000 8 C 3.779138 2.941660 0.000000 9 H 3.922878 4.657740 2.638119 0.000000 10 H 3.394287 5.305178 4.573168 2.493747 0.000000 11 H 2.134142 4.573552 5.304064 4.306668 2.459425 12 H 1.090372 2.640418 4.657836 5.013128 4.305410 13 H 2.703191 1.079606 4.020966 5.612926 5.937215 14 H 4.661930 4.021672 1.080327 2.436692 4.763815 15 S 3.580491 4.273245 4.760850 4.655311 4.472994 16 O 3.652864 4.870566 5.809128 5.451633 4.603257 17 O 4.223605 4.773353 4.360048 3.965785 4.264071 18 H 3.452029 1.079953 2.699090 4.921850 6.001493 19 H 4.218598 2.700271 1.080077 3.718145 5.560584 11 12 13 14 15 11 H 0.000000 12 H 2.491383 0.000000 13 H 4.766071 2.441637 0.000000 14 H 5.935028 5.612640 5.101059 0.000000 15 S 4.156750 3.982235 4.607634 5.336528 0.000000 16 O 3.710172 3.785144 4.965329 6.453205 1.407304 17 O 4.725242 4.890866 5.362983 4.669863 1.406466 18 H 5.560266 3.720280 1.800021 3.721895 4.829937 19 H 6.001508 4.923777 3.721945 1.801009 5.193865 16 17 18 19 16 O 0.000000 17 O 2.624428 0.000000 18 H 5.626710 5.136774 0.000000 19 H 6.267438 4.926762 2.082478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604889 0.6738400 0.6572548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0400098266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring IRC PM6.chk" B after Tr= -0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 0.000015 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134598025259E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-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=7.36D-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 -0.000066332 0.000013763 0.000082681 2 6 -0.000033791 0.000016827 0.000040229 3 6 0.000005535 0.000026415 -0.000006698 4 6 -0.000023515 0.000033098 0.000024118 5 6 -0.000098303 -0.000002642 0.000090799 6 6 -0.000115305 0.000005407 0.000122692 7 6 -0.000059072 0.000017294 0.000070537 8 6 -0.000046009 0.000021148 0.000047612 9 1 0.000008309 0.000013874 -0.000000593 10 1 -0.000000172 0.000007223 -0.000000523 11 1 -0.000014170 -0.000002464 0.000007144 12 1 -0.000018455 -0.000009577 0.000010528 13 1 -0.000008650 -0.000001312 0.000006746 14 1 -0.000001274 0.000005083 0.000002385 15 16 0.000246520 -0.000116961 -0.000267187 16 8 -0.000081699 0.000010720 -0.000068313 17 8 0.000307378 -0.000035865 -0.000178359 18 1 0.000002900 0.000001412 0.000007017 19 1 -0.000003895 -0.000003441 0.000009185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307378 RMS 0.000079877 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 = 0.035648326 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 14.55098 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001413 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 -14.55098 2 -0.01986 -14.24785 3 -0.01981 -13.94471 4 -0.01975 -13.64157 5 -0.01970 -13.33842 6 -0.01963 -13.03527 7 -0.01957 -12.73212 8 -0.01949 -12.42896 9 -0.01941 -12.12581 10 -0.01933 -11.82265 11 -0.01924 -11.51950 12 -0.01915 -11.21635 13 -0.01905 -10.91319 14 -0.01894 -10.61005 15 -0.01883 -10.30690 16 -0.01870 -10.00375 17 -0.01857 -9.70060 18 -0.01843 -9.39745 19 -0.01828 -9.09430 20 -0.01812 -8.79114 21 -0.01794 -8.48798 22 -0.01775 -8.18482 23 -0.01754 -7.88165 24 -0.01732 -7.57849 25 -0.01707 -7.27532 26 -0.01680 -6.97217 27 -0.01650 -6.66901 28 -0.01617 -6.36586 29 -0.01582 -6.06272 30 -0.01543 -5.75958 31 -0.01501 -5.45644 32 -0.01455 -5.15330 33 -0.01404 -4.85016 34 -0.01349 -4.54702 35 -0.01288 -4.24387 36 -0.01222 -3.94071 37 -0.01149 -3.63755 38 -0.01070 -3.33438 39 -0.00984 -3.03121 40 -0.00891 -2.72804 41 -0.00791 -2.42487 42 -0.00683 -2.12171 43 -0.00569 -1.81856 44 -0.00450 -1.51542 45 -0.00330 -1.21230 46 -0.00213 -0.90919 47 -0.00109 -0.60611 48 -0.00031 -0.30305 49 0.00000 0.00000 50 -0.00040 0.30312 51 -0.00176 0.60621 52 -0.00421 0.90935 53 -0.00771 1.21249 54 -0.01202 1.51563 55 -0.01677 1.81876 56 -0.02155 2.12182 57 -0.02595 2.42471 58 -0.02968 2.72721 59 -0.03264 3.02927 60 -0.03489 3.33123 61 -0.03653 3.63292 62 -0.03770 3.93406 63 -0.03853 4.23562 64 -0.03914 4.53762 65 -0.03957 4.83943 66 -0.03989 5.14104 67 -0.04012 5.44286 68 -0.04028 5.74511 69 -0.04040 6.04774 70 -0.04048 6.35030 71 -0.04052 6.64911 -------------------------------------------------------------------------- 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 -1.343630 0.872750 0.662235 2 6 0 -1.860507 -0.408487 0.110731 3 6 0 -1.201119 -1.648164 0.557825 4 6 0 -0.199398 -1.643162 1.457918 5 6 0 0.279035 -0.389924 2.029651 6 6 0 -0.258948 0.786821 1.655490 7 6 0 -1.819224 2.071193 0.284391 8 6 0 -2.884682 -0.465323 -0.756882 9 1 0 -1.566283 -2.576662 0.117040 10 1 0 0.285073 -2.560977 1.787672 11 1 0 1.084484 -0.448751 2.761434 12 1 0 0.089345 1.730248 2.076855 13 1 0 -1.454053 3.006789 0.680446 14 1 0 -3.263986 -1.390207 -1.166547 15 16 0 1.778073 0.355625 -1.257332 16 8 0 2.799663 0.656353 -0.337320 17 8 0 1.298326 -0.771809 -1.947899 18 1 0 -2.609925 2.200942 -0.439665 19 1 0 -3.413723 0.403935 -1.118922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487577 0.000000 3 C 2.527097 1.473596 0.000000 4 C 2.876143 2.469538 1.346713 0.000000 5 C 2.469255 2.874064 2.437272 1.458213 0.000000 6 C 1.473253 2.525873 2.832261 2.438729 1.346904 7 C 1.343584 2.486096 3.780269 4.218701 3.675013 8 C 2.485794 1.343472 2.441711 3.674697 4.216582 9 H 3.499322 2.188056 1.090755 2.130199 3.441672 10 H 3.963555 3.471147 2.134132 1.088960 2.184506 11 H 3.471130 3.962426 3.393886 2.184977 1.089823 12 H 2.188578 3.498822 3.922552 3.441854 2.129164 13 H 2.136971 3.486242 4.663431 4.878593 4.044948 14 H 3.486141 2.136578 2.701004 4.042710 4.875372 15 S 3.700971 3.961657 4.023127 3.908725 3.688796 16 O 4.267648 4.801231 4.703013 4.183900 3.612591 17 O 4.061688 3.787900 3.646077 3.821260 4.123796 18 H 2.140508 2.770141 4.218452 4.918190 4.599587 19 H 2.770847 2.141158 3.452276 4.600283 4.917336 6 7 8 9 10 6 C 0.000000 7 C 2.442127 0.000000 8 C 3.779138 2.941660 0.000000 9 H 3.922878 4.657740 2.638119 0.000000 10 H 3.394287 5.305178 4.573168 2.493747 0.000000 11 H 2.134142 4.573552 5.304064 4.306668 2.459425 12 H 1.090372 2.640418 4.657836 5.013128 4.305410 13 H 2.703191 1.079606 4.020966 5.612926 5.937215 14 H 4.661930 4.021672 1.080327 2.436692 4.763815 15 S 3.580491 4.273245 4.760850 4.655311 4.472994 16 O 3.652864 4.870566 5.809128 5.451633 4.603257 17 O 4.223605 4.773353 4.360048 3.965785 4.264071 18 H 3.452029 1.079953 2.699090 4.921850 6.001493 19 H 4.218598 2.700271 1.080077 3.718145 5.560584 11 12 13 14 15 11 H 0.000000 12 H 2.491383 0.000000 13 H 4.766071 2.441637 0.000000 14 H 5.935028 5.612640 5.101059 0.000000 15 S 4.156750 3.982235 4.607634 5.336528 0.000000 16 O 3.710172 3.785144 4.965329 6.453205 1.407304 17 O 4.725242 4.890866 5.362983 4.669863 1.406466 18 H 5.560266 3.720280 1.800021 3.721895 4.829937 19 H 6.001508 4.923777 3.721945 1.801009 5.193865 16 17 18 19 16 O 0.000000 17 O 2.624428 0.000000 18 H 5.626710 5.136774 0.000000 19 H 6.267438 4.926762 2.082478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604889 0.6738400 0.6572548 ********************************************************************** 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 -0.50759 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35309 -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 0.23796 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 3.939048 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.954159 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150276 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157378 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122164 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.195183 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.374983 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.349385 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846346 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848652 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849236 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844237 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.842381 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841785 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855457 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576794 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.568621 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840901 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843014 Mulliken charges: 1 1 C 0.060952 2 C 0.045841 3 C -0.150276 4 C -0.157378 5 C -0.122164 6 C -0.195183 7 C -0.374983 8 C -0.349385 9 H 0.153654 10 H 0.151348 11 H 0.150764 12 H 0.155763 13 H 0.157619 14 H 0.158215 15 S 1.144543 16 O -0.576794 17 O -0.568621 18 H 0.159099 19 H 0.156986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060952 2 C 0.045841 3 C 0.003378 4 C -0.006031 5 C 0.028601 6 C -0.039420 7 C -0.058265 8 C -0.034184 15 S 1.144543 16 O -0.576794 17 O -0.568621 APT charges: 1 1 C 0.060952 2 C 0.045841 3 C -0.150276 4 C -0.157378 5 C -0.122164 6 C -0.195183 7 C -0.374983 8 C -0.349385 9 H 0.153654 10 H 0.151348 11 H 0.150764 12 H 0.155763 13 H 0.157619 14 H 0.158215 15 S 1.144543 16 O -0.576794 17 O -0.568621 18 H 0.159099 19 H 0.156986 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060952 2 C 0.045841 3 C 0.003378 4 C -0.006031 5 C 0.028601 6 C -0.039420 7 C -0.058265 8 C -0.034184 15 S 1.144543 16 O -0.576794 17 O -0.568621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0530 Y= 0.8421 Z= -0.3464 Tot= 1.3921 N-N= 3.270400098266D+02 E-N=-5.827120014025D+02 KE=-3.416347304202D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.879 4.333 93.103 49.896 11.134 61.114 This type of calculation cannot be archived. SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 3 minutes 40.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 14:59:09 2018.