Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10100. 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 21-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 3\alternate diels alder endo 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; ---------------------------------- alternate diels alder endo IRC PM6 ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.67976 -1.55406 0.05302 C -1.56012 -0.37654 -0.17975 C -1.05196 0.91379 0.35957 C 0.20503 0.82201 1.13127 C 0.57178 -0.37547 1.72965 C 0.12144 -1.59852 1.18619 H -0.88462 -2.4535 -0.53052 H 0.62267 1.76268 1.49531 H 1.3058 -0.38727 2.53802 H 0.51515 -2.53884 1.55897 C -1.67667 2.08654 0.17591 H -2.59785 2.19389 -0.37617 H -1.3153 3.02147 0.57615 C -2.73096 -0.51424 -0.81648 H -3.41789 0.3032 -0.98638 H -3.08744 -1.45523 -1.21099 S 1.3982 0.37201 -0.78867 O 2.75953 0.48588 -0.36701 O 0.65241 -0.83834 -1.16823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679760 -1.554058 0.053018 2 6 0 -1.560117 -0.376544 -0.179750 3 6 0 -1.051958 0.913791 0.359566 4 6 0 0.205031 0.822005 1.131265 5 6 0 0.571782 -0.375470 1.729646 6 6 0 0.121443 -1.598519 1.186190 7 1 0 -0.884624 -2.453497 -0.530520 8 1 0 0.622674 1.762682 1.495311 9 1 0 1.305797 -0.387266 2.538023 10 1 0 0.515152 -2.538837 1.558970 11 6 0 -1.676668 2.086544 0.175912 12 1 0 -2.597850 2.193886 -0.376168 13 1 0 -1.315297 3.021465 0.576148 14 6 0 -2.730956 -0.514237 -0.816477 15 1 0 -3.417885 0.303197 -0.986379 16 1 0 -3.087439 -1.455233 -1.210992 17 16 0 1.398201 0.372011 -0.788668 18 8 0 2.759525 0.485880 -0.367007 19 8 0 0.652408 -0.838337 -1.168234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488539 0.000000 3 C 2.514514 1.487969 0.000000 4 C 2.755204 2.504202 1.477825 0.000000 5 C 2.401356 2.861955 2.485125 1.387989 0.000000 6 C 1.388518 2.487300 2.893420 2.422590 1.412090 7 H 1.091548 2.212027 3.486959 3.831160 3.398186 8 H 3.844126 3.485211 2.194294 1.091709 2.151557 9 H 3.388081 3.949667 3.463731 2.157079 1.091966 10 H 2.159976 3.464881 3.976813 3.402112 2.170828 11 C 3.776627 2.491361 1.341395 2.460193 3.678468 12 H 4.232063 2.778953 2.137693 3.465625 4.591580 13 H 4.648977 3.489668 2.135075 2.730783 4.053491 14 C 2.458588 1.339867 2.498274 3.768191 4.172538 15 H 3.468007 2.136352 2.789624 4.228368 4.873892 16 H 2.721104 2.135355 3.496013 4.638140 4.816964 17 S 2.955689 3.111714 2.759574 2.304841 2.753834 18 O 4.020752 4.408871 3.903642 2.980476 3.150253 19 O 1.943807 2.466905 2.882532 2.871337 2.935721 6 7 8 9 10 6 C 0.000000 7 H 2.165699 0.000000 8 H 3.412398 4.914479 0.000000 9 H 2.167321 4.299210 2.485192 0.000000 10 H 1.085435 2.516471 4.303333 2.492573 0.000000 11 C 4.222979 4.662441 2.670707 4.538106 5.301988 12 H 4.921164 4.955516 3.749686 5.513013 5.986168 13 H 4.876538 5.602268 2.486992 4.726366 5.935776 14 C 3.650003 2.692850 4.666429 5.250159 4.503218 15 H 4.567650 3.771549 4.961350 5.933913 5.479483 16 H 4.007984 2.512363 5.607494 5.873346 4.671782 17 S 3.068088 3.641624 2.784236 3.413490 3.842423 18 O 3.703595 4.684709 3.108791 3.363764 4.230309 19 O 2.530437 2.319027 3.722990 3.790346 3.216859 11 12 13 14 15 11 C 0.000000 12 H 1.079301 0.000000 13 H 1.079285 1.799093 0.000000 14 C 2.976646 2.746911 4.055204 0.000000 15 H 2.750106 2.149307 3.775096 1.081174 0.000000 16 H 4.056841 3.775275 5.135677 1.080831 1.803253 17 S 3.650323 4.411101 4.030558 4.223286 4.820634 18 O 4.747283 5.623063 4.891105 5.598896 6.211070 19 O 3.973192 4.515077 4.670418 3.417005 4.231248 16 17 18 19 16 H 0.000000 17 S 4.861907 0.000000 18 O 6.218297 1.429674 0.000000 19 O 3.790626 1.471469 2.614471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5590503 0.9421368 0.8589194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7619588508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644065496471E-02 A.U. after 20 cycles NFock= 19 Conv=0.90D-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=7.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 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 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 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 3.877191 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008031 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900573 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.349595 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.996963 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353731 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854869 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828600 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853429 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827422 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400743 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838101 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 4.327614 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839669 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841805 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810143 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628692 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624153 Mulliken charges: 1 1 C 0.122809 2 C -0.008031 3 C 0.099427 4 C -0.349595 5 C 0.003037 6 C -0.353731 7 H 0.145131 8 H 0.171400 9 H 0.146571 10 H 0.172578 11 C -0.400743 12 H 0.161899 13 H 0.161322 14 C -0.327614 15 H 0.160331 16 H 0.158195 17 S 1.189857 18 O -0.628692 19 O -0.624153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267941 2 C -0.008031 3 C 0.099427 4 C -0.178195 5 C 0.149608 6 C -0.181153 11 C -0.077521 14 C -0.009088 17 S 1.189857 18 O -0.628692 19 O -0.624153 APT charges: 1 1 C 0.122809 2 C -0.008031 3 C 0.099427 4 C -0.349595 5 C 0.003037 6 C -0.353731 7 H 0.145131 8 H 0.171400 9 H 0.146571 10 H 0.172578 11 C -0.400743 12 H 0.161899 13 H 0.161322 14 C -0.327614 15 H 0.160331 16 H 0.158195 17 S 1.189857 18 O -0.628692 19 O -0.624153 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.267941 2 C -0.008031 3 C 0.099427 4 C -0.178195 5 C 0.149608 6 C -0.181153 11 C -0.077521 14 C -0.009088 17 S 1.189857 18 O -0.628692 19 O -0.624153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3404 Z= 0.0833 Tot= 2.4975 N-N= 3.477619588508D+02 E-N=-6.237513552140D+02 KE=-3.449015120064D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.263 15.572 98.081 20.917 3.371 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 -0.000015797 -0.000002259 -0.000001381 2 6 0.000013630 -0.000005181 0.000012311 3 6 -0.000013465 0.000002367 -0.000012033 4 6 0.000017183 0.000036320 -0.000005255 5 6 0.000004654 -0.000048204 0.000026287 6 6 -0.000004789 0.000009397 0.000004210 7 1 0.000005145 0.000007915 -0.000002511 8 1 -0.000005468 0.000007493 0.000011082 9 1 0.000001000 -0.000001560 0.000000150 10 1 0.000004172 -0.000000678 -0.000002476 11 6 0.000001488 -0.000002131 -0.000000626 12 1 -0.000000295 0.000000122 -0.000000421 13 1 0.000000179 0.000000517 0.000000011 14 6 0.000000606 0.000000725 -0.000002925 15 1 -0.000000124 0.000000037 -0.000000273 16 1 -0.000000109 -0.000000128 -0.000000211 17 16 -0.000002265 0.000015519 -0.000051249 18 8 -0.000004562 0.000000890 0.000020614 19 8 -0.000001185 -0.000021162 0.000004696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051249 RMS 0.000013178 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 -0.713173 -1.542249 0.051336 2 6 0 -1.611378 -0.372352 -0.163867 3 6 0 -1.103351 0.917472 0.376607 4 6 0 0.163395 0.824047 1.132313 5 6 0 0.519694 -0.377273 1.746888 6 6 0 0.072971 -1.592974 1.205984 7 1 0 -0.921734 -2.445763 -0.525474 8 1 0 0.576541 1.763016 1.505874 9 1 0 1.243950 -0.381774 2.564172 10 1 0 0.450288 -2.537977 1.583052 11 6 0 -1.729250 2.089669 0.194817 12 1 0 -2.652394 2.196662 -0.353795 13 1 0 -1.366792 3.024685 0.593723 14 6 0 -2.783158 -0.512729 -0.797364 15 1 0 -3.473879 0.303117 -0.961196 16 1 0 -3.137531 -1.453362 -1.194679 17 16 0 1.341655 0.376835 -0.764956 18 8 0 2.706507 0.486460 -0.348202 19 8 0 0.586395 -0.844311 -1.136029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490552 0.000000 3 C 2.511626 1.487901 0.000000 4 C 2.745221 2.502253 1.477994 0.000000 5 C 2.398337 2.862250 2.487631 1.395644 0.000000 6 C 1.397787 2.490672 2.893776 2.419833 1.403590 7 H 1.092037 2.214814 3.486844 3.823273 3.394111 8 H 3.834556 3.483507 2.193679 1.091742 2.154567 9 H 3.389893 3.949074 3.461691 2.161440 1.092026 10 H 2.165934 3.462965 3.976108 3.404215 2.168017 11 C 3.774100 2.490802 1.341209 2.462276 3.681369 12 H 4.231331 2.778420 2.137603 3.467168 4.593490 13 H 4.645244 3.489072 2.134687 2.733927 4.057331 14 C 2.462730 1.339437 2.499086 3.767332 4.171377 15 H 3.471613 2.135626 2.790439 4.228937 4.872912 16 H 2.727263 2.135485 3.496809 4.636549 4.815191 17 S 2.927718 3.105317 2.752001 2.277702 2.748391 18 O 3.996186 4.406322 3.902069 2.961977 3.149220 19 O 1.893629 2.449092 2.871792 2.847406 2.921264 6 7 8 9 10 6 C 0.000000 7 H 2.171321 0.000000 8 H 3.406785 4.907649 0.000000 9 H 2.163994 4.300715 2.483053 0.000000 10 H 1.085163 2.517306 4.303538 2.498341 0.000000 11 C 4.222833 4.662729 2.672498 4.534511 5.300254 12 H 4.921571 4.957495 3.751325 5.508571 5.982877 13 H 4.875506 5.601471 2.490055 4.722563 5.934961 14 C 3.652096 2.697303 4.665994 5.247349 4.497019 15 H 4.568586 3.776193 4.962222 5.929183 5.472120 16 H 4.011234 2.518422 5.606461 5.871510 4.665257 17 S 3.061749 3.625925 2.768314 3.415863 3.847571 18 O 3.697979 4.668350 3.099023 3.372658 4.238807 19 O 2.511798 2.282954 3.711860 3.786530 3.206312 11 12 13 14 15 11 C 0.000000 12 H 1.079174 0.000000 13 H 1.079239 1.798940 0.000000 14 C 2.977855 2.748572 4.056416 0.000000 15 H 2.751703 2.151578 3.776841 1.081453 0.000000 16 H 4.057958 3.776919 5.136808 1.080847 1.803569 17 S 3.644917 4.408316 4.024029 4.219769 4.820095 18 O 4.747746 5.625179 4.890969 5.597905 6.213417 19 O 3.967569 4.511004 4.666488 3.402723 4.222911 16 17 18 19 16 H 0.000000 17 S 4.857714 0.000000 18 O 6.215482 1.431266 0.000000 19 O 3.773858 1.483007 2.624214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5652874 0.9462492 0.8608349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0991654398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo IRC PM6.chk" B after Tr= -0.098295 0.005086 0.033904 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) = 0.604103412030E-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=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003611273 0.002006380 -0.004340097 2 6 -0.000031536 0.000192297 -0.000274435 3 6 0.000033348 0.000191391 -0.000087125 4 6 0.001977119 0.000201991 -0.003537018 5 6 0.000079106 -0.001407643 0.000084024 6 6 0.000989217 0.000642791 0.000834995 7 1 0.000144296 0.000031283 -0.000137244 8 1 0.000051998 -0.000036389 -0.000063189 9 1 -0.000228439 0.000057416 0.000106992 10 1 -0.000268144 0.000021645 0.000084878 11 6 -0.000088270 0.000052951 0.000177459 12 1 -0.000034230 0.000001599 0.000058646 13 1 0.000006934 0.000009743 -0.000002951 14 6 -0.000003671 -0.000189274 0.000227448 15 1 -0.000044267 -0.000052459 0.000097567 16 1 0.000027305 -0.000006728 -0.000016040 17 16 -0.001918934 0.001766219 0.003067260 18 8 -0.000214498 -0.000489710 0.000295722 19 8 -0.004088607 -0.002993503 0.003423109 ------------------------------------------------------------------- Cartesian Forces: Max 0.004340097 RMS 0.001395038 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 = 0.000005733 at pt 43 Maximum DWI gradient std dev = 0.037872123 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.30313 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694686 -1.532600 0.031218 2 6 0 -1.611405 -0.371068 -0.165079 3 6 0 -1.103239 0.918268 0.376376 4 6 0 0.173348 0.823671 1.115506 5 6 0 0.519772 -0.382624 1.746819 6 6 0 0.076974 -1.589968 1.208779 7 1 0 -0.910833 -2.442125 -0.534679 8 1 0 0.580243 1.760564 1.501144 9 1 0 1.233096 -0.378581 2.573461 10 1 0 0.435941 -2.540076 1.589723 11 6 0 -1.729784 2.090024 0.195556 12 1 0 -2.654346 2.196821 -0.350462 13 1 0 -1.366310 3.025152 0.593190 14 6 0 -2.783447 -0.513646 -0.796432 15 1 0 -3.477108 0.300957 -0.955587 16 1 0 -3.136089 -1.453915 -1.196178 17 16 0 1.337759 0.379672 -0.759540 18 8 0 2.705947 0.484716 -0.347007 19 8 0 0.571771 -0.854586 -1.123128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492670 0.000000 3 C 2.508547 1.487882 0.000000 4 C 2.735174 2.500528 1.478152 0.000000 5 C 2.395963 2.863110 2.490903 1.404889 0.000000 6 C 1.409042 2.494759 2.894313 2.417363 1.394001 7 H 1.092792 2.217359 3.487017 3.816279 3.390193 8 H 3.825057 3.481878 2.192870 1.091810 2.158070 9 H 3.392802 3.948524 3.459402 2.166590 1.091873 10 H 2.173077 3.460571 3.975101 3.407144 2.164788 11 C 3.771186 2.490190 1.340994 2.464115 3.685227 12 H 4.230193 2.777795 2.137504 3.468494 4.596427 13 H 4.641120 3.488460 2.134285 2.736763 4.062154 14 C 2.467022 1.338887 2.499792 3.766505 4.170917 15 H 3.475282 2.134799 2.791138 4.229478 4.872917 16 H 2.733704 2.135505 3.497522 4.635046 4.813960 17 S 2.900503 3.100736 2.745699 2.251397 2.744455 18 O 3.972018 4.405110 3.901429 2.944129 3.148929 19 O 1.842859 2.432674 2.863072 2.826087 2.908959 6 7 8 9 10 6 C 0.000000 7 H 2.177517 0.000000 8 H 3.400710 4.902090 0.000000 9 H 2.160194 4.302928 2.480327 0.000000 10 H 1.084749 2.517237 4.303972 2.505046 0.000000 11 C 4.222953 4.663079 2.673823 4.530684 5.298291 12 H 4.922511 4.959193 3.752511 5.504019 5.979330 13 H 4.874561 5.600952 2.492515 4.718451 5.934050 14 C 3.655318 2.700783 4.665330 5.244716 4.490503 15 H 4.570730 3.779871 4.962669 5.924692 5.464616 16 H 4.015731 2.523074 5.605314 5.869949 4.658367 17 S 3.056688 3.615145 2.755247 3.419766 3.854509 18 O 3.692735 4.656471 3.092260 3.382855 4.248908 19 O 2.494674 2.250481 3.704846 3.785327 3.196699 11 12 13 14 15 11 C 0.000000 12 H 1.079054 0.000000 13 H 1.079208 1.798791 0.000000 14 C 2.978816 2.749943 4.057390 0.000000 15 H 2.753005 2.153465 3.778282 1.081699 0.000000 16 H 4.058833 3.778251 5.137703 1.080860 1.803816 17 S 3.639689 4.405256 4.017515 4.217075 4.819500 18 O 4.748378 5.627083 4.890916 5.597514 6.215650 19 O 3.963182 4.507319 4.664147 3.388282 4.213878 16 17 18 19 16 H 0.000000 17 S 4.854689 0.000000 18 O 6.213595 1.432883 0.000000 19 O 3.756694 1.497440 2.636438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705594 0.9498334 0.8624350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3838493848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo IRC PM6.chk" B after Tr= -0.000147 0.000001 0.000105 Rot= 1.000000 -0.000002 0.000039 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468329159315E-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 0.008472106 0.004530070 -0.009509511 2 6 -0.000097829 0.000512979 -0.000546926 3 6 0.000005365 0.000370706 -0.000112185 4 6 0.004557133 0.000005503 -0.007839175 5 6 0.000180564 -0.002531460 0.000172528 6 6 0.001944661 0.001224165 0.001450444 7 1 0.000368911 0.000124137 -0.000307491 8 1 0.000142894 -0.000108205 -0.000187364 9 1 -0.000488481 0.000136864 0.000312741 10 1 -0.000606395 -0.000018795 0.000233767 11 6 -0.000211952 0.000142311 0.000362569 12 1 -0.000080564 0.000003386 0.000124980 13 1 0.000020352 0.000023520 -0.000019917 14 6 -0.000100300 -0.000401898 0.000455554 15 1 -0.000115047 -0.000097031 0.000212158 16 1 0.000059913 -0.000015077 -0.000050963 17 16 -0.004505179 0.003898122 0.006837757 18 8 -0.000352305 -0.001068599 0.000714085 19 8 -0.009193848 -0.006730699 0.007696950 ------------------------------------------------------------------- Cartesian Forces: Max 0.009509511 RMS 0.003118663 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 = 0.000004635 at pt 69 Maximum DWI gradient std dev = 0.012319502 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 = 0.60623 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676328 -1.522852 0.011005 2 6 0 -1.611652 -0.369901 -0.166092 3 6 0 -1.103291 0.918986 0.376242 4 6 0 0.183165 0.823416 1.098765 5 6 0 0.520012 -0.387960 1.747067 6 6 0 0.081028 -1.587140 1.211749 7 1 0 -0.901550 -2.438957 -0.542439 8 1 0 0.583747 1.758102 1.496601 9 1 0 1.221679 -0.375054 2.583141 10 1 0 0.420815 -2.542229 1.596528 11 6 0 -1.730268 2.090357 0.196281 12 1 0 -2.656214 2.196950 -0.347309 13 1 0 -1.365772 3.025644 0.592569 14 6 0 -2.783764 -0.514492 -0.795531 15 1 0 -3.480185 0.298862 -0.950411 16 1 0 -3.134709 -1.454409 -1.197607 17 16 0 1.334108 0.382853 -0.754106 18 8 0 2.705552 0.483039 -0.345783 19 8 0 0.556987 -0.865547 -1.110922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495156 0.000000 3 C 2.505648 1.487880 0.000000 4 C 2.725238 2.499046 1.478560 0.000000 5 C 2.394394 2.864349 2.494470 1.414636 0.000000 6 C 1.421094 2.499057 2.895057 2.415363 1.384667 7 H 1.093743 2.219657 3.487185 3.809624 3.386630 8 H 3.815684 3.480333 2.192125 1.091960 2.161568 9 H 3.396433 3.947920 3.456939 2.172145 1.091569 10 H 2.180994 3.457855 3.973916 3.410544 2.161800 11 C 3.768341 2.489629 1.340745 2.465937 3.689276 12 H 4.229097 2.777170 2.137355 3.469841 4.599628 13 H 4.637064 3.487943 2.133940 2.739571 4.067154 14 C 2.471554 1.338263 2.500380 3.765770 4.170822 15 H 3.479163 2.133967 2.791807 4.230178 4.873366 16 H 2.740266 2.135389 3.498095 4.633583 4.813045 17 S 2.873841 3.096757 2.739715 2.225286 2.740944 18 O 3.948166 4.404322 3.901110 2.926604 3.148849 19 O 1.792160 2.416891 2.855299 2.806252 2.897854 6 7 8 9 10 6 C 0.000000 7 H 2.183627 0.000000 8 H 3.394777 4.896845 0.000000 9 H 2.156607 4.305467 2.477475 0.000000 10 H 1.084299 2.516842 4.304576 2.512258 0.000000 11 C 4.223264 4.663386 2.675050 4.526516 5.296103 12 H 4.923667 4.960701 3.753656 5.499163 5.975486 13 H 4.873848 5.600501 2.494907 4.714025 5.933046 14 C 3.658796 2.703767 4.664620 5.241989 4.483636 15 H 4.573203 3.783048 4.963143 5.920108 5.456785 16 H 4.020396 2.526970 5.604096 5.868320 4.651053 17 S 3.052158 3.606326 2.742268 3.424074 3.862084 18 O 3.687774 4.646281 3.085810 3.393641 4.259677 19 O 2.478313 2.219487 3.699111 3.785300 3.187490 11 12 13 14 15 11 C 0.000000 12 H 1.078993 0.000000 13 H 1.079196 1.798706 0.000000 14 C 2.979728 2.751198 4.058335 0.000000 15 H 2.754371 2.155318 3.779797 1.081912 0.000000 16 H 4.059648 3.779470 5.138555 1.080867 1.804002 17 S 3.634447 4.402170 4.010888 4.214714 4.819025 18 O 4.749085 5.629035 4.890912 5.597315 6.217945 19 O 3.959505 4.504070 4.662643 3.373919 4.204803 16 17 18 19 16 H 0.000000 17 S 4.852067 0.000000 18 O 6.211921 1.434442 0.000000 19 O 3.739370 1.513188 2.649614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5753805 0.9531924 0.8638653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6470774232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo IRC PM6.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000042 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223327187240E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.35D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013590617 0.007242946 -0.014902274 2 6 -0.000246077 0.000801764 -0.000715728 3 6 -0.000103415 0.000521365 -0.000126997 4 6 0.007314897 -0.000200798 -0.012363739 5 6 0.000346574 -0.003657825 0.000419113 6 6 0.002886763 0.001752026 0.002075354 7 1 0.000533365 0.000200981 -0.000427728 8 1 0.000225610 -0.000165745 -0.000291629 9 1 -0.000786480 0.000235843 0.000561336 10 1 -0.000997531 -0.000071379 0.000393895 11 6 -0.000320657 0.000227937 0.000563731 12 1 -0.000126183 0.000003847 0.000194102 13 1 0.000037615 0.000039079 -0.000041976 14 6 -0.000227031 -0.000601583 0.000688319 15 1 -0.000182655 -0.000145966 0.000318451 16 1 0.000091884 -0.000022400 -0.000084816 17 16 -0.007042038 0.006676588 0.010786384 18 8 -0.000392566 -0.001669850 0.001237249 19 8 -0.014602690 -0.011166828 0.011716954 ------------------------------------------------------------------- Cartesian Forces: Max 0.014902274 RMS 0.004940291 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 = 0.000002559 at pt 17 Maximum DWI gradient std dev = 0.006570866 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.90937 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657962 -1.513032 -0.009109 2 6 0 -1.612014 -0.368813 -0.166971 3 6 0 -1.103449 0.919643 0.376095 4 6 0 0.193076 0.823112 1.082033 5 6 0 0.520397 -0.392979 1.747606 6 6 0 0.084922 -1.584600 1.214592 7 1 0 -0.893425 -2.435959 -0.549129 8 1 0 0.587371 1.755635 1.491908 9 1 0 1.209515 -0.371179 2.593301 10 1 0 0.404808 -2.544406 1.603363 11 6 0 -1.730699 2.090677 0.197045 12 1 0 -2.658135 2.197004 -0.344083 13 1 0 -1.365129 3.026206 0.591803 14 6 0 -2.784103 -0.515304 -0.794606 15 1 0 -3.483242 0.296696 -0.945399 16 1 0 -3.133279 -1.454868 -1.199023 17 16 0 1.330537 0.386362 -0.748637 18 8 0 2.705224 0.481339 -0.344475 19 8 0 0.542213 -0.877091 -1.099288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498123 0.000000 3 C 2.502948 1.487843 0.000000 4 C 2.715221 2.497808 1.479407 0.000000 5 C 2.393553 2.865897 2.498178 1.424431 0.000000 6 C 1.433333 2.503287 2.895951 2.413782 1.376118 7 H 1.094924 2.221600 3.487149 3.802988 3.383438 8 H 3.806322 3.478858 2.191527 1.092275 2.164812 9 H 3.400564 3.947168 3.454277 2.177937 1.091128 10 H 2.189355 3.454686 3.972488 3.414205 2.159353 11 C 3.765632 2.489114 1.340457 2.467962 3.693268 12 H 4.228152 2.776537 2.137138 3.471425 4.602852 13 H 4.633127 3.487527 2.133686 2.742617 4.072090 14 C 2.476479 1.337602 2.500842 3.765200 4.171035 15 H 3.483384 2.133154 2.792458 4.231183 4.874121 16 H 2.747085 2.135157 3.498501 4.632175 4.812440 17 S 2.847582 3.093094 2.733806 2.199073 2.737687 18 O 3.924411 4.403727 3.900938 2.909059 3.148763 19 O 1.741646 2.401719 2.848370 2.787607 2.887845 6 7 8 9 10 6 C 0.000000 7 H 2.189221 0.000000 8 H 3.389178 4.891630 0.000000 9 H 2.153587 4.308195 2.474565 0.000000 10 H 1.083835 2.516027 4.305358 2.520010 0.000000 11 C 4.223688 4.663501 2.676261 4.521907 5.293592 12 H 4.924871 4.961914 3.754860 5.493861 5.971192 13 H 4.873401 5.599953 2.497357 4.709247 5.931918 14 C 3.662182 2.706259 4.663920 5.239053 4.476234 15 H 4.575656 3.785708 4.963754 5.915271 5.448393 16 H 4.024821 2.530187 5.602827 5.866512 4.643115 17 S 3.048034 3.598792 2.728964 3.428858 3.870178 18 O 3.683039 4.637109 3.079194 3.405064 4.270962 19 O 2.462463 2.189475 3.694264 3.786351 3.178544 11 12 13 14 15 11 C 0.000000 12 H 1.079009 0.000000 13 H 1.079208 1.798700 0.000000 14 C 2.980632 2.752354 4.059299 0.000000 15 H 2.755894 2.157209 3.781483 1.082071 0.000000 16 H 4.060434 3.780589 5.139400 1.080859 1.804099 17 S 3.629073 4.399044 4.004019 4.212526 4.818633 18 O 4.749803 5.631086 4.890883 5.597198 6.220315 19 O 3.956547 4.501403 4.661917 3.359777 4.195921 16 17 18 19 16 H 0.000000 17 S 4.849601 0.000000 18 O 6.210255 1.436013 0.000000 19 O 3.721964 1.529942 2.663398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5798641 0.9564094 0.8651744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8970663936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.126314223934E-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=6.26D-09 Max=7.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018008363 0.009591805 -0.019428054 2 6 -0.000371064 0.001017847 -0.000833762 3 6 -0.000202333 0.000623981 -0.000211764 4 6 0.009858389 -0.000446766 -0.016367690 5 6 0.000556165 -0.004369522 0.000755358 6 6 0.003556316 0.002036097 0.002453514 7 1 0.000629083 0.000262313 -0.000493966 8 1 0.000321469 -0.000215712 -0.000415444 9 1 -0.001088041 0.000342695 0.000803257 10 1 -0.001387705 -0.000114079 0.000528966 11 6 -0.000382891 0.000305183 0.000800763 12 1 -0.000173093 -0.000001210 0.000274205 13 1 0.000059649 0.000055874 -0.000069698 14 6 -0.000346942 -0.000788299 0.000941461 15 1 -0.000248790 -0.000198417 0.000418010 16 1 0.000126912 -0.000030384 -0.000115098 17 16 -0.009328572 0.009623891 0.014443325 18 8 -0.000451839 -0.002291852 0.001756228 19 8 -0.019135075 -0.015403446 0.014760391 ------------------------------------------------------------------- Cartesian Forces: Max 0.019428054 RMS 0.006529794 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 = 0.000006724 at pt 27 Maximum DWI gradient std dev = 0.005463080 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.21252 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639569 -1.503207 -0.028939 2 6 0 -1.612390 -0.367781 -0.167790 3 6 0 -1.103640 0.920251 0.375837 4 6 0 0.203274 0.822632 1.065164 5 6 0 0.520904 -0.397473 1.748363 6 6 0 0.088522 -1.582392 1.217102 7 1 0 -0.886189 -2.432972 -0.554988 8 1 0 0.591501 1.753149 1.486560 9 1 0 1.196406 -0.366867 2.603987 10 1 0 0.387735 -2.546553 1.610180 11 6 0 -1.731072 2.090996 0.197911 12 1 0 -2.660241 2.196947 -0.340499 13 1 0 -1.364330 3.026863 0.590856 14 6 0 -2.784465 -0.516131 -0.793602 15 1 0 -3.486429 0.294322 -0.940259 16 1 0 -3.131703 -1.455330 -1.200469 17 16 0 1.326904 0.390209 -0.743025 18 8 0 2.704881 0.479516 -0.343078 19 8 0 0.527634 -0.889132 -1.088212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501617 0.000000 3 C 2.500471 1.487744 0.000000 4 C 2.704991 2.496777 1.480786 0.000000 5 C 2.393355 2.867659 2.501873 1.433982 0.000000 6 C 1.445339 2.507251 2.896929 2.412549 1.368659 7 H 1.096363 2.223130 3.486807 3.796154 3.380621 8 H 3.796857 3.477406 2.191102 1.092774 2.167648 9 H 3.405051 3.946148 3.451310 2.183849 1.090565 10 H 2.197870 3.450902 3.970709 3.417964 2.157632 11 C 3.763128 2.488655 1.340139 2.470338 3.696995 12 H 4.227449 2.775905 2.136843 3.473377 4.605871 13 H 4.629359 3.487217 2.133544 2.746086 4.076765 14 C 2.481856 1.336940 2.501190 3.764822 4.171466 15 H 3.488012 2.132396 2.793131 4.232582 4.875037 16 H 2.754180 2.134831 3.498738 4.630797 4.812090 17 S 2.821694 3.089481 2.727698 2.172345 2.734427 18 O 3.900669 4.403120 3.900758 2.891178 3.148490 19 O 1.691600 2.387192 2.842245 2.769905 2.878876 6 7 8 9 10 6 C 0.000000 7 H 2.194049 0.000000 8 H 3.383996 4.886215 0.000000 9 H 2.151362 4.311046 2.471644 0.000000 10 H 1.083350 2.514704 4.306303 2.528366 0.000000 11 C 4.224151 4.663365 2.677518 4.516683 5.290625 12 H 4.925974 4.962804 3.756185 5.487884 5.966247 13 H 4.873212 5.599230 2.499982 4.703985 5.930576 14 C 3.665228 2.708259 4.663252 5.235764 4.468068 15 H 4.577831 3.787851 4.964588 5.909975 5.439160 16 H 4.028727 2.532738 5.601492 5.864398 4.634324 17 S 3.044149 3.592143 2.714677 3.434047 3.878683 18 O 3.678445 4.628529 3.071822 3.417170 4.282695 19 O 2.447018 2.160247 3.689874 3.788449 3.169848 11 12 13 14 15 11 C 0.000000 12 H 1.079104 0.000000 13 H 1.079237 1.798768 0.000000 14 C 2.981584 2.753457 4.060334 0.000000 15 H 2.757670 2.159232 3.783437 1.082172 0.000000 16 H 4.061239 3.781660 5.140283 1.080838 1.804113 17 S 3.623431 4.395868 3.996739 4.210388 4.818327 18 O 4.750496 5.633304 4.890776 5.597071 6.222800 19 O 3.954368 4.499501 4.661954 3.346031 4.187500 16 17 18 19 16 H 0.000000 17 S 4.847107 0.000000 18 O 6.208419 1.437621 0.000000 19 O 3.704583 1.547482 2.677466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5841288 0.9595617 0.8663987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1406588465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.557114767258E-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=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.44D-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 0.020903027 0.011092229 -0.022147883 2 6 -0.000386251 0.001144904 -0.000929555 3 6 -0.000216107 0.000672754 -0.000411158 4 6 0.011903630 -0.000785446 -0.019326034 5 6 0.000743031 -0.004452729 0.001051469 6 6 0.003772251 0.002043633 0.002420553 7 1 0.000657421 0.000306194 -0.000509007 8 1 0.000437416 -0.000251051 -0.000567457 9 1 -0.001357535 0.000444545 0.000996656 10 1 -0.001722397 -0.000133125 0.000615321 11 6 -0.000384862 0.000364816 0.001078906 12 1 -0.000221372 -0.000012838 0.000369483 13 1 0.000086368 0.000072266 -0.000100847 14 6 -0.000440668 -0.000966599 0.001213974 15 1 -0.000311110 -0.000253161 0.000511850 16 1 0.000164458 -0.000039905 -0.000139849 17 16 -0.011266816 0.012267765 0.017411894 18 8 -0.000601798 -0.002930226 0.002192547 19 8 -0.021758685 -0.018584025 0.016269138 ------------------------------------------------------------------- Cartesian Forces: Max 0.022147883 RMS 0.007615081 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 = 0.000009391 at pt 28 Maximum DWI gradient std dev = 0.004709568 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.51567 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621270 -1.493491 -0.048279 2 6 0 -1.612690 -0.366782 -0.168612 3 6 0 -1.103773 0.920825 0.375378 4 6 0 0.213977 0.821874 1.047903 5 6 0 0.521494 -0.401338 1.749248 6 6 0 0.091748 -1.580490 1.219167 7 1 0 -0.879688 -2.429937 -0.560179 8 1 0 0.596512 1.750621 1.480057 9 1 0 1.182075 -0.361999 2.615260 10 1 0 0.369344 -2.548593 1.616978 11 6 0 -1.731380 2.091319 0.198951 12 1 0 -2.662665 2.196746 -0.336226 13 1 0 -1.363309 3.027632 0.589689 14 6 0 -2.784852 -0.517028 -0.792452 15 1 0 -3.489899 0.291603 -0.934692 16 1 0 -3.129890 -1.455847 -1.201982 17 16 0 1.323062 0.394452 -0.737136 18 8 0 2.704434 0.477454 -0.341572 19 8 0 0.513515 -0.901591 -1.077779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505612 0.000000 3 C 2.498243 1.487566 0.000000 4 C 2.694471 2.495902 1.482750 0.000000 5 C 2.393703 2.869516 2.505420 1.443156 0.000000 6 C 1.456840 2.510801 2.897901 2.411561 1.362376 7 H 1.098067 2.224235 3.486128 3.788972 3.378162 8 H 3.787224 3.475928 2.190855 1.093462 2.170027 9 H 3.409805 3.944702 3.447871 2.189835 1.089904 10 H 2.206273 3.446315 3.968439 3.421700 2.156699 11 C 3.760895 2.488263 1.339803 2.473182 3.700298 12 H 4.227063 2.775287 2.136468 3.475796 4.608483 13 H 4.625817 3.487013 2.133524 2.750120 4.081041 14 C 2.487642 1.336306 2.501454 3.764644 4.171996 15 H 3.493039 2.131728 2.793886 4.234451 4.875959 16 H 2.761453 2.134435 3.498826 4.629411 4.811897 17 S 2.796298 3.085667 2.721082 2.144557 2.730915 18 O 3.876977 4.402296 3.900389 2.872566 3.147861 19 O 1.642544 2.373468 2.836986 2.752922 2.870958 6 7 8 9 10 6 C 0.000000 7 H 2.198026 0.000000 8 H 3.379223 4.880450 0.000000 9 H 2.150026 4.314006 2.468752 0.000000 10 H 1.082837 2.512802 4.307388 2.537378 0.000000 11 C 4.224550 4.662983 2.678878 4.510603 5.287025 12 H 4.926820 4.963402 3.757677 5.480919 5.960397 13 H 4.873215 5.598316 2.502880 4.698034 5.928887 14 C 3.667750 2.709764 4.662633 5.231925 4.458875 15 H 4.579523 3.789490 4.965732 5.903956 5.428765 16 H 4.031929 2.534595 5.600075 5.861815 4.624421 17 S 3.040337 3.586167 2.698706 3.439572 3.887537 18 O 3.673849 4.620242 3.063106 3.430031 4.294824 19 O 2.432026 2.131845 3.685599 3.791658 3.161505 11 12 13 14 15 11 C 0.000000 12 H 1.079268 0.000000 13 H 1.079275 1.798893 0.000000 14 C 2.982642 2.754567 4.061491 0.000000 15 H 2.759803 2.161493 3.785760 1.082223 0.000000 16 H 4.062121 3.782760 5.141253 1.080809 1.804059 17 S 3.617352 4.392609 3.988821 4.208185 4.818112 18 O 4.751123 5.635755 4.890520 5.596834 6.225439 19 O 3.953114 4.498635 4.662801 3.332946 4.179893 16 17 18 19 16 H 0.000000 17 S 4.844427 0.000000 18 O 6.206230 1.439287 0.000000 19 O 3.687414 1.565610 2.691448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5882800 0.9627221 0.8675692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3830774233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.103248310800E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-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 0.021691358 0.011417964 -0.022555278 2 6 -0.000260592 0.001183788 -0.001010656 3 6 -0.000084506 0.000673802 -0.000722900 4 6 0.013271269 -0.001205032 -0.021013143 5 6 0.000838380 -0.003950618 0.001189622 6 6 0.003514546 0.001860129 0.002019938 7 1 0.000620264 0.000323327 -0.000476425 8 1 0.000566554 -0.000267988 -0.000738240 9 1 -0.001567963 0.000531094 0.001111507 10 1 -0.001960386 -0.000120887 0.000646445 11 6 -0.000324978 0.000396280 0.001392754 12 1 -0.000268769 -0.000029557 0.000479814 13 1 0.000116934 0.000085695 -0.000131036 14 6 -0.000497661 -0.001140629 0.001496700 15 1 -0.000364726 -0.000306689 0.000597417 16 1 0.000200844 -0.000051578 -0.000155834 17 16 -0.012769728 0.014332480 0.019447767 18 8 -0.000875206 -0.003576250 0.002507143 19 8 -0.021845634 -0.020155332 0.015914404 ------------------------------------------------------------------- Cartesian Forces: Max 0.022555278 RMS 0.008045941 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 = 0.004270947 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 1.81881 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603363 -1.484088 -0.066851 2 6 0 -1.612828 -0.365797 -0.169491 3 6 0 -1.103726 0.921383 0.374614 4 6 0 0.225462 0.820746 1.029866 5 6 0 0.522111 -0.404534 1.750156 6 6 0 0.094539 -1.578817 1.220755 7 1 0 -0.873912 -2.426903 -0.564763 8 1 0 0.602814 1.748023 1.471852 9 1 0 1.166115 -0.356393 2.627209 10 1 0 0.349286 -2.550415 1.623846 11 6 0 -1.731608 2.091648 0.200265 12 1 0 -2.665566 2.196362 -0.330821 13 1 0 -1.361962 3.028527 0.588258 14 6 0 -2.785268 -0.518063 -0.791067 15 1 0 -3.493814 0.288376 -0.928366 16 1 0 -3.127743 -1.456484 -1.203580 17 16 0 1.318844 0.399221 -0.730800 18 8 0 2.703777 0.474993 -0.339914 19 8 0 0.500265 -0.914411 -1.068228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510010 0.000000 3 C 2.496307 1.487302 0.000000 4 C 2.683654 2.495126 1.485336 0.000000 5 C 2.394503 2.871326 2.508689 1.451941 0.000000 6 C 1.467640 2.513822 2.898758 2.410702 1.357212 7 H 1.100006 2.224948 3.485149 3.781361 3.376049 8 H 3.777434 3.474379 2.190786 1.094343 2.171973 9 H 3.414777 3.942606 3.443701 2.195903 1.089165 10 H 2.214283 3.440713 3.965502 3.425328 2.156531 11 C 3.759012 2.487943 1.339459 2.476600 3.703017 12 H 4.227065 2.774697 2.136013 3.478769 4.610468 13 H 4.622589 3.486911 2.133631 2.754855 4.084807 14 C 2.493672 1.335723 2.501679 3.764664 4.172464 15 H 3.498363 2.131183 2.794812 4.236874 4.876706 16 H 2.768648 2.133988 3.498799 4.627963 4.811714 17 S 2.771743 3.081400 2.713566 2.114974 2.726894 18 O 3.853535 4.401028 3.899602 2.852699 3.146685 19 O 1.595394 2.360904 2.832794 2.736474 2.864218 6 7 8 9 10 6 C 0.000000 7 H 2.201185 0.000000 8 H 3.374797 4.874271 0.000000 9 H 2.149584 4.317106 2.465912 0.000000 10 H 1.082304 2.510274 4.308589 2.547092 0.000000 11 C 4.224751 4.662425 2.680399 4.503305 5.282561 12 H 4.927225 4.963802 3.759382 5.472503 5.953314 13 H 4.873301 5.597264 2.506147 4.691074 5.926669 14 C 3.669592 2.710750 4.662086 5.227253 4.448335 15 H 4.580546 3.790624 4.967291 5.896845 5.416820 16 H 4.034286 2.535657 5.598558 5.858529 4.613107 17 S 3.036466 3.580883 2.680232 3.445359 3.896762 18 O 3.669053 4.612094 3.052400 3.443751 4.307328 19 O 2.417745 2.104631 3.681179 3.796181 3.153818 11 12 13 14 15 11 C 0.000000 12 H 1.079489 0.000000 13 H 1.079314 1.799052 0.000000 14 C 2.983878 2.755768 4.062836 0.000000 15 H 2.762421 2.164132 3.788584 1.082235 0.000000 16 H 4.063153 3.783992 5.142372 1.080782 1.803964 17 S 3.610602 4.389217 3.979935 4.205803 4.817987 18 O 4.751631 5.638531 4.890017 5.596365 6.228260 19 O 3.953065 4.499240 4.664611 3.320939 4.173598 16 17 18 19 16 H 0.000000 17 S 4.841415 0.000000 18 O 6.203479 1.441031 0.000000 19 O 3.670777 1.584159 2.704875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5924000 0.9659610 0.8687096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6271796491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.151035651585E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.95D-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 0.020093724 0.010420868 -0.020570350 2 6 -0.000012654 0.001143227 -0.001070871 3 6 0.000224672 0.000639026 -0.001122079 4 6 0.013850591 -0.001635405 -0.021387294 5 6 0.000794674 -0.003042001 0.001098575 6 6 0.002856977 0.001599974 0.001429156 7 1 0.000520604 0.000302262 -0.000400452 8 1 0.000692662 -0.000264547 -0.000904265 9 1 -0.001698026 0.000594513 0.001128544 10 1 -0.002071765 -0.000074673 0.000629719 11 6 -0.000206167 0.000388688 0.001733023 12 1 -0.000311173 -0.000048791 0.000601430 13 1 0.000150185 0.000093266 -0.000154921 14 6 -0.000514818 -0.001308169 0.001776984 15 1 -0.000402779 -0.000353913 0.000667274 16 1 0.000230243 -0.000065635 -0.000157907 17 16 -0.013729969 0.015715512 0.020387808 18 8 -0.001266799 -0.004217017 0.002695509 19 8 -0.019200182 -0.019887186 0.013620116 ------------------------------------------------------------------- Cartesian Forces: Max 0.021387294 RMS 0.007795261 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= -0.0014243291 Current lowest Hessian eigenvalue = 0.0001626411 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 = 0.004575618 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 = 0.30307 NET REACTION COORDINATE UP TO THIS POINT = 2.12187 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586423 -1.475370 -0.084200 2 6 0 -1.612709 -0.364805 -0.170487 3 6 0 -1.103312 0.921947 0.373385 4 6 0 0.238074 0.819153 1.010543 5 6 0 0.522670 -0.407020 1.750943 6 6 0 0.096789 -1.577263 1.221895 7 1 0 -0.869031 -2.424056 -0.568674 8 1 0 0.610923 1.745330 1.461285 9 1 0 1.147984 -0.349772 2.639899 10 1 0 0.327127 -2.551846 1.630995 11 6 0 -1.731716 2.091973 0.202015 12 1 0 -2.669171 2.195737 -0.323617 13 1 0 -1.360116 3.029557 0.586516 14 6 0 -2.785718 -0.519333 -0.789312 15 1 0 -3.498364 0.284424 -0.920880 16 1 0 -3.125163 -1.457342 -1.205225 17 16 0 1.314043 0.404752 -0.723809 18 8 0 2.702765 0.471886 -0.338023 19 8 0 0.488570 -0.927522 -1.060035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514617 0.000000 3 C 2.494732 1.486947 0.000000 4 C 2.672657 2.494391 1.488575 0.000000 5 C 2.395664 2.872894 2.511501 1.460373 0.000000 6 C 1.477512 2.516181 2.899355 2.409864 1.353047 7 H 1.102083 2.225337 3.483977 3.773329 3.374299 8 H 3.767634 3.472735 2.190911 1.095439 2.173546 9 H 3.419920 3.939534 3.438414 2.202073 1.088365 10 H 2.221545 3.433868 3.961688 3.428779 2.157058 11 C 3.757600 2.487706 1.339112 2.480697 3.704916 12 H 4.227551 2.774154 2.135478 3.482389 4.611506 13 H 4.619830 3.486911 2.133868 2.760415 4.087889 14 C 2.499619 1.335205 2.501927 3.764883 4.172642 15 H 3.503757 2.130793 2.796037 4.239964 4.877032 16 H 2.775288 2.133503 3.498700 4.626382 4.811318 17 S 2.748769 3.076404 2.704613 2.082646 2.722066 18 O 3.830795 4.399027 3.898061 2.830888 3.144689 19 O 1.551774 2.350175 2.830074 2.720463 2.858965 6 7 8 9 10 6 C 0.000000 7 H 2.203634 0.000000 8 H 3.370648 4.867728 0.000000 9 H 2.149997 4.320411 2.463132 0.000000 10 H 1.081772 2.507124 4.309879 2.557504 0.000000 11 C 4.224557 4.661835 2.682141 4.494226 5.276919 12 H 4.926933 4.964176 3.761351 5.461933 5.944564 13 H 4.873302 5.596206 2.509872 4.682607 5.923663 14 C 3.670561 2.711151 4.661658 5.221327 4.436079 15 H 4.580664 3.791214 4.969426 5.888115 5.402857 16 H 4.035624 2.535717 5.596938 5.854184 4.600041 17 S 3.032467 3.576595 2.658225 3.451292 3.906479 18 O 3.663805 4.604064 3.038909 3.458394 4.320144 19 O 2.404758 2.079454 3.676433 3.802386 3.147401 11 12 13 14 15 11 C 0.000000 12 H 1.079758 0.000000 13 H 1.079348 1.799228 0.000000 14 C 2.985393 2.757183 4.064464 0.000000 15 H 2.765713 2.167348 3.792110 1.082219 0.000000 16 H 4.064438 3.785518 5.143733 1.080771 1.803851 17 S 3.602848 4.385633 3.969595 4.203126 4.817943 18 O 4.751941 5.641769 4.889116 5.595500 6.231280 19 O 3.954718 4.502043 4.667681 3.310721 4.169391 16 17 18 19 16 H 0.000000 17 S 4.837943 0.000000 18 O 6.199895 1.442874 0.000000 19 O 3.655250 1.602937 2.717039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5965364 0.9693502 0.8698364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8724210272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.195070828638E-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=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.97D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016262479 0.008184766 -0.016539043 2 6 0.000310798 0.001028444 -0.001100882 3 6 0.000708165 0.000580474 -0.001576775 4 6 0.013542557 -0.001967759 -0.020440241 5 6 0.000591768 -0.001926472 0.000758295 6 6 0.001893739 0.001346161 0.000862023 7 1 0.000368419 0.000237389 -0.000288995 8 1 0.000791188 -0.000239259 -0.001029944 9 1 -0.001725641 0.000627650 0.001034544 10 1 -0.002032494 0.000003929 0.000580709 11 6 -0.000032214 0.000332427 0.002087911 12 1 -0.000342153 -0.000067503 0.000726932 13 1 0.000184263 0.000091946 -0.000166183 14 6 -0.000496402 -0.001456706 0.002039196 15 1 -0.000416662 -0.000388074 0.000708784 16 1 0.000244782 -0.000082002 -0.000138530 17 16 -0.013998694 0.016384329 0.020050488 18 8 -0.001736147 -0.004832275 0.002773173 19 8 -0.014117749 -0.017857465 0.009658538 ------------------------------------------------------------------- Cartesian Forces: Max 0.020440241 RMS 0.006961143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009798 at pt 29 Maximum DWI gradient std dev = 0.005445684 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 = 0.30290 NET REACTION COORDINATE UP TO THIS POINT = 2.42477 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571442 -1.467989 -0.099561 2 6 0 -1.612196 -0.363808 -0.171679 3 6 0 -1.102231 0.922539 0.371425 4 6 0 0.252117 0.817025 0.989473 5 6 0 0.523023 -0.408679 1.751376 6 6 0 0.098247 -1.575700 1.222685 7 1 0 -0.865432 -2.421761 -0.571694 8 1 0 0.621411 1.742571 1.447657 9 1 0 1.127179 -0.341770 2.653174 10 1 0 0.302576 -2.552570 1.638800 11 6 0 -1.731625 2.092265 0.204470 12 1 0 -2.673784 2.194789 -0.313578 13 1 0 -1.357490 3.030712 0.584458 14 6 0 -2.786218 -0.520973 -0.786975 15 1 0 -3.503732 0.279473 -0.911784 16 1 0 -3.122078 -1.458587 -1.206724 17 16 0 1.308427 0.411401 -0.715991 18 8 0 2.701186 0.467735 -0.335761 19 8 0 0.479589 -0.940763 -1.054003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519075 0.000000 3 C 2.493630 1.486511 0.000000 4 C 2.661867 2.493653 1.492439 0.000000 5 C 2.397073 2.873902 2.513534 1.468412 0.000000 6 C 1.486075 2.517648 2.899480 2.408982 1.349773 7 H 1.104093 2.225498 3.482799 3.765089 3.372975 8 H 3.758254 3.471034 2.191270 1.096788 2.174811 9 H 3.425088 3.935029 3.431489 2.208265 1.087530 10 H 2.227582 3.425619 3.956779 3.431958 2.158133 11 C 3.756844 2.487579 1.338758 2.485499 3.705547 12 H 4.228663 2.773720 2.134861 3.486700 4.611036 13 H 4.617799 3.487031 2.134229 2.766818 4.089919 14 C 2.504917 1.334772 2.502285 3.765300 4.172159 15 H 3.508797 2.130604 2.797743 4.243836 4.876549 16 H 2.780584 2.132980 3.498586 4.624596 4.810346 17 S 2.728736 3.070385 2.693512 2.046687 2.716116 18 O 3.809581 4.395867 3.895245 2.806454 3.141438 19 O 1.514461 2.342421 2.829469 2.705061 2.855722 6 7 8 9 10 6 C 0.000000 7 H 2.205514 0.000000 8 H 3.366784 4.861084 0.000000 9 H 2.151181 4.323960 2.460396 0.000000 10 H 1.081285 2.503524 4.311197 2.568377 0.000000 11 C 4.223644 4.661454 2.684134 4.482571 5.269703 12 H 4.925530 4.964806 3.763609 5.448216 5.933626 13 H 4.872939 5.595380 2.514054 4.671916 5.919501 14 C 3.670330 2.710860 4.661452 5.213579 4.421811 15 H 4.579506 3.791168 4.972365 5.877091 5.386458 16 H 4.035621 2.534447 5.595253 5.848271 4.584982 17 S 3.028460 3.573975 2.631611 3.457078 3.916873 18 O 3.657823 4.596261 3.021796 3.473691 4.332951 19 O 2.394134 2.057926 3.671334 3.810686 3.143317 11 12 13 14 15 11 C 0.000000 12 H 1.080068 0.000000 13 H 1.079375 1.799407 0.000000 14 C 2.987330 2.759006 4.066517 0.000000 15 H 2.769946 2.171428 3.796631 1.082182 0.000000 16 H 4.066126 3.787590 5.145475 1.080792 1.803747 17 S 3.593671 4.381828 3.957155 4.200057 4.817947 18 O 4.751922 5.645662 4.887586 5.593991 6.234440 19 O 3.958849 4.508179 4.672476 3.303486 4.168459 16 17 18 19 16 H 0.000000 17 S 4.833948 0.000000 18 O 6.195135 1.444826 0.000000 19 O 3.641905 1.621596 2.726762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6006633 0.9729514 0.8709582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1127552751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.232417837049E-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=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-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 0.011072475 0.005184103 -0.011405729 2 6 0.000655103 0.000833070 -0.001103186 3 6 0.001301967 0.000506799 -0.002040591 4 6 0.012232645 -0.002057513 -0.018126730 5 6 0.000240249 -0.000790867 0.000210069 6 6 0.000725093 0.001140187 0.000497650 7 1 0.000194258 0.000140199 -0.000161847 8 1 0.000826780 -0.000190437 -0.001065353 9 1 -0.001624804 0.000621806 0.000825657 10 1 -0.001828515 0.000105440 0.000517524 11 6 0.000186311 0.000225110 0.002434936 12 1 -0.000351269 -0.000081630 0.000841589 13 1 0.000215113 0.000078754 -0.000156311 14 6 -0.000452194 -0.001561786 0.002262159 15 1 -0.000396575 -0.000400238 0.000705838 16 1 0.000234407 -0.000100060 -0.000088271 17 16 -0.013383124 0.016268388 0.018182218 18 8 -0.002202143 -0.005384655 0.002760943 19 8 -0.007645776 -0.014536671 0.004909436 ------------------------------------------------------------------- Cartesian Forces: Max 0.018182218 RMS 0.005785376 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 = 0.000007796 at pt 33 Maximum DWI gradient std dev = 0.006710339 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 = 0.30252 NET REACTION COORDINATE UP TO THIS POINT = 2.72729 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559658 -1.462806 -0.111989 2 6 0 -1.611083 -0.362878 -0.173186 3 6 0 -1.100071 0.923171 0.368358 4 6 0 0.267373 0.814476 0.966925 5 6 0 0.522909 -0.409274 1.751095 6 6 0 0.098405 -1.573987 1.223327 7 1 0 -0.863519 -2.420518 -0.573560 8 1 0 0.634403 1.739954 1.430909 9 1 0 1.103951 -0.332156 2.666166 10 1 0 0.276138 -2.552064 1.647719 11 6 0 -1.731194 2.092464 0.208019 12 1 0 -2.679664 2.193470 -0.299404 13 1 0 -1.353719 3.031892 0.582305 14 6 0 -2.786778 -0.523146 -0.783760 15 1 0 -3.509919 0.273323 -0.900797 16 1 0 -3.118625 -1.460476 -1.207496 17 16 0 1.301901 0.419512 -0.707509 18 8 0 2.698776 0.461979 -0.332952 19 8 0 0.474864 -0.953761 -1.051046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522854 0.000000 3 C 2.493124 1.486043 0.000000 4 C 2.652179 2.492912 1.496663 0.000000 5 C 2.398534 2.873836 2.514246 1.475732 0.000000 6 C 1.492808 2.517813 2.898813 2.408121 1.347331 7 H 1.105708 2.225542 3.481871 3.757286 3.372136 8 H 3.750199 3.469471 2.191928 1.098409 2.175806 9 H 3.429885 3.928648 3.422497 2.214057 1.086698 10 H 2.231952 3.416115 3.950694 3.434698 2.159429 11 C 3.756973 2.487659 1.338383 2.490675 3.704153 12 H 4.230592 2.773573 2.134169 3.491452 4.608177 13 H 4.616806 3.487329 2.134670 2.773591 4.090162 14 C 2.508844 1.334445 2.502836 3.765895 4.170429 15 H 3.512891 2.130668 2.800076 4.248431 4.874645 16 H 2.783604 2.132417 3.498521 4.622607 4.808228 17 S 2.713515 3.063186 2.679670 2.007480 2.708957 18 O 3.790912 4.390991 3.890473 2.779506 3.136356 19 O 1.487007 2.339007 2.831608 2.691082 2.854955 6 7 8 9 10 6 C 0.000000 7 H 2.206969 0.000000 8 H 3.363419 4.855017 0.000000 9 H 2.152918 4.327588 2.457636 0.000000 10 H 1.080895 2.500040 4.312399 2.578857 0.000000 11 C 4.221509 4.661623 2.686219 4.467585 5.260586 12 H 4.922409 4.966129 3.765992 5.430390 5.920148 13 H 4.871724 5.595096 2.518306 4.658266 5.913723 14 C 3.668370 2.709821 4.661637 5.203483 4.405684 15 H 4.576511 3.790422 4.976270 5.863244 5.367679 16 H 4.033740 2.531612 5.593671 5.840249 4.568176 17 S 3.024990 3.573899 2.600376 3.462062 3.928047 18 O 3.650903 4.588750 3.001010 3.488384 4.344731 19 O 2.387294 2.042214 3.666286 3.820969 3.142832 11 12 13 14 15 11 C 0.000000 12 H 1.080405 0.000000 13 H 1.079400 1.799581 0.000000 14 C 2.989866 2.761536 4.069163 0.000000 15 H 2.775358 2.176687 3.802433 1.082125 0.000000 16 H 4.068418 3.790599 5.147782 1.080862 1.803672 17 S 3.582823 4.377937 3.942140 4.196631 4.817919 18 O 4.751396 5.650381 4.885168 5.591512 6.237462 19 O 3.966285 4.518968 4.679421 3.300784 4.172146 16 17 18 19 16 H 0.000000 17 S 4.829637 0.000000 18 O 6.188927 1.446844 0.000000 19 O 3.632410 1.639477 2.732356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6046036 0.9767669 0.8720784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3358231726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.262037209432E-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 0.006262737 0.002379230 -0.006772445 2 6 0.000969644 0.000556940 -0.001112711 3 6 0.001823463 0.000422585 -0.002418513 4 6 0.009894066 -0.001749665 -0.014493097 5 6 -0.000204627 0.000169603 -0.000401646 6 6 -0.000481523 0.001005473 0.000397643 7 1 0.000059322 0.000045159 -0.000060324 8 1 0.000757744 -0.000119633 -0.000956514 9 1 -0.001379816 0.000567304 0.000534221 10 1 -0.001485537 0.000202403 0.000452290 11 6 0.000409170 0.000088444 0.002721409 12 1 -0.000323616 -0.000084448 0.000915883 13 1 0.000233457 0.000052367 -0.000114327 14 6 -0.000390226 -0.001595040 0.002418225 15 1 -0.000337137 -0.000381178 0.000648955 16 1 0.000190297 -0.000118412 -0.000001958 17 16 -0.011731886 0.015220463 0.014601082 18 8 -0.002538196 -0.005807402 0.002666377 19 8 -0.001727338 -0.010854193 0.000975451 ------------------------------------------------------------------- Cartesian Forces: Max 0.015220463 RMS 0.004571263 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 = 0.000005161 at pt 33 Maximum DWI gradient std dev = 0.007473696 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 = 0.30206 NET REACTION COORDINATE UP TO THIS POINT = 3.02935 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551321 -1.460196 -0.121385 2 6 0 -1.609096 -0.362177 -0.175241 3 6 0 -1.096569 0.923825 0.363848 4 6 0 0.282542 0.812085 0.944645 5 6 0 0.521957 -0.408565 1.749770 6 6 0 0.096590 -1.571948 1.224094 7 1 0 -0.862928 -2.420590 -0.574535 8 1 0 0.648630 1.737984 1.412799 9 1 0 1.080038 -0.321253 2.677217 10 1 0 0.249312 -2.549781 1.657989 11 6 0 -1.730281 2.092511 0.213092 12 1 0 -2.686706 2.191951 -0.280210 13 1 0 -1.348578 3.032837 0.580865 14 6 0 -2.787395 -0.526003 -0.779331 15 1 0 -3.516534 0.266059 -0.888025 16 1 0 -3.115376 -1.463339 -1.206352 17 16 0 1.294743 0.429137 -0.699271 18 8 0 2.695334 0.453961 -0.329447 19 8 0 0.475308 -0.966146 -1.051176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525592 0.000000 3 C 2.493251 1.485632 0.000000 4 C 2.644808 2.492254 1.500585 0.000000 5 C 2.399807 2.872143 2.513099 1.481733 0.000000 6 C 1.497529 2.516158 2.896987 2.407548 1.345635 7 H 1.106707 2.225593 3.481416 3.751026 3.371727 8 H 3.744590 3.468410 2.192913 1.100216 2.176526 9 H 3.433758 3.920412 3.411672 2.218616 1.085926 10 H 2.234811 3.405880 3.943619 3.436874 2.160454 11 C 3.758131 2.488168 1.337964 2.495219 3.699911 12 H 4.233588 2.774136 2.133423 3.495816 4.602067 13 H 4.616938 3.487935 2.135074 2.779322 4.087602 14 C 2.511102 1.334223 2.503548 3.766575 4.166767 15 H 3.515705 2.130977 2.802869 4.253211 4.870574 16 H 2.784159 2.131813 3.498522 4.620626 4.804310 17 S 2.703975 3.055006 2.663327 1.968162 2.701248 18 O 3.774660 4.383831 3.883292 2.751932 3.129003 19 O 1.470565 2.340252 2.836385 2.680031 2.856286 6 7 8 9 10 6 C 0.000000 7 H 2.208152 0.000000 8 H 3.360953 4.850570 0.000000 9 H 2.154756 4.330845 2.454653 0.000000 10 H 1.080622 2.497585 4.313293 2.587522 0.000000 11 C 4.217564 4.662696 2.687788 4.449276 5.249513 12 H 4.916972 4.968735 3.767868 5.408413 5.904306 13 H 4.868912 5.595594 2.521428 4.641421 5.905851 14 C 3.664026 2.708315 4.662331 5.191019 4.388370 15 H 4.570994 3.789193 4.980857 5.846739 5.347217 16 H 4.029341 2.527656 5.592508 5.829919 4.550376 17 S 3.023118 3.576597 2.567368 3.465523 3.939993 18 O 3.642975 4.580867 2.978780 3.500024 4.353779 19 O 2.384801 2.033093 3.662448 3.831774 3.146195 11 12 13 14 15 11 C 0.000000 12 H 1.080733 0.000000 13 H 1.079429 1.799757 0.000000 14 C 2.993160 2.765237 4.072551 0.000000 15 H 2.781921 2.183372 3.809558 1.082045 0.000000 16 H 4.071532 3.795081 5.150856 1.080979 1.803629 17 S 3.570713 4.374364 3.924940 4.193155 4.817739 18 O 4.750291 5.655916 4.881854 5.587758 6.239761 19 O 3.977233 4.535008 4.688495 3.303461 4.180879 16 17 18 19 16 H 0.000000 17 S 4.825737 0.000000 18 O 6.181371 1.448807 0.000000 19 O 3.628263 1.655936 2.732419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6080341 0.9807109 0.8732202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5323114017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.284537309869E-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 0.003329484 0.000643893 -0.003891792 2 6 0.001209907 0.000259056 -0.001189405 3 6 0.001983729 0.000336426 -0.002549484 4 6 0.006850071 -0.001022860 -0.010019532 5 6 -0.000639463 0.000787118 -0.000822355 6 6 -0.001446585 0.000953745 0.000429746 7 1 0.000018022 -0.000013014 -0.000026155 8 1 0.000571588 -0.000040275 -0.000699923 9 1 -0.001026669 0.000461998 0.000252923 10 1 -0.001097705 0.000257003 0.000378262 11 6 0.000540906 -0.000018671 0.002859272 12 1 -0.000249842 -0.000066980 0.000906413 13 1 0.000224644 0.000017036 -0.000032097 14 6 -0.000312448 -0.001551294 0.002480023 15 1 -0.000249780 -0.000330748 0.000553939 16 1 0.000116355 -0.000134928 0.000107471 17 16 -0.009154279 0.013161838 0.009666596 18 8 -0.002621742 -0.006014241 0.002457307 19 8 0.001953806 -0.007685103 -0.000861208 ------------------------------------------------------------------- Cartesian Forces: Max 0.013161838 RMS 0.003450714 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 = 0.000003183 at pt 33 Maximum DWI gradient std dev = 0.007823833 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 = 0.30197 NET REACTION COORDINATE UP TO THIS POINT = 3.33132 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544872 -1.459491 -0.129130 2 6 0 -1.605884 -0.361845 -0.178344 3 6 0 -1.091997 0.924479 0.357846 4 6 0 0.295653 0.810868 0.925223 5 6 0 0.519744 -0.406464 1.747454 6 6 0 0.092305 -1.569299 1.225128 7 1 0 -0.861979 -2.421668 -0.575860 8 1 0 0.661423 1.737338 1.396637 9 1 0 1.057685 -0.310015 2.685090 10 1 0 0.223104 -2.545485 1.669325 11 6 0 -1.728948 2.092464 0.220121 12 1 0 -2.694307 2.190894 -0.256243 13 1 0 -1.342325 3.033142 0.581940 14 6 0 -2.788070 -0.529758 -0.773267 15 1 0 -3.523057 0.257889 -0.873430 16 1 0 -3.113260 -1.467621 -1.201613 17 16 0 1.287567 0.440011 -0.692766 18 8 0 2.690789 0.442845 -0.325185 19 8 0 0.480620 -0.977872 -1.052995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527414 0.000000 3 C 2.493953 1.485331 0.000000 4 C 2.640582 2.491779 1.503462 0.000000 5 C 2.400800 2.868621 2.510006 1.485994 0.000000 6 C 1.500689 2.512275 2.893731 2.407589 1.344512 7 H 1.107207 2.225822 3.481582 3.747352 3.371645 8 H 3.742035 3.468114 2.194153 1.101982 2.176931 9 H 3.436469 3.911080 3.400173 2.221307 1.085285 10 H 2.236875 3.395197 3.935749 3.438613 2.160906 11 C 3.760371 2.489488 1.337484 2.497733 3.692425 12 H 4.238105 2.776186 2.132677 3.498599 4.592515 13 H 4.617933 3.489044 2.135261 2.781964 4.081252 14 C 2.512220 1.334050 2.504174 3.767160 4.160633 15 H 3.517522 2.131377 2.805430 4.257169 4.863603 16 H 2.783326 2.131198 3.498509 4.619052 4.798101 17 S 2.698819 3.046253 2.645906 1.933731 2.694577 18 O 3.758567 4.373841 3.874012 2.726836 3.119390 19 O 1.461889 2.344782 2.842980 2.673415 2.858418 6 7 8 9 10 6 C 0.000000 7 H 2.209242 0.000000 8 H 3.359636 4.848590 0.000000 9 H 2.156210 4.333357 2.451283 0.000000 10 H 1.080444 2.496716 4.313821 2.593382 0.000000 11 C 4.211355 4.665040 2.687783 4.428691 5.236532 12 H 4.909045 4.973460 3.768109 5.383626 5.886628 13 H 4.863571 5.596980 2.521477 4.621687 5.895257 14 C 3.656609 2.707050 4.663390 5.176712 4.369963 15 H 4.562171 3.788127 4.985162 5.828274 5.325244 16 H 4.021824 2.523894 5.592039 5.817500 4.531600 17 S 3.023953 3.580980 2.537857 3.467751 3.952941 18 O 3.633774 4.570605 2.959512 3.506506 4.358630 19 O 2.385460 2.028491 3.661387 3.840875 3.151945 11 12 13 14 15 11 C 0.000000 12 H 1.080985 0.000000 13 H 1.079475 1.799941 0.000000 14 C 2.997433 2.770930 4.076888 0.000000 15 H 2.789327 2.191861 3.817816 1.081955 0.000000 16 H 4.075764 3.801839 5.155011 1.081118 1.803614 17 S 3.558556 4.371666 3.907114 4.190196 4.817459 18 O 4.748965 5.662127 4.878373 5.582529 6.240726 19 O 3.991237 4.555881 4.699401 3.311100 4.193898 16 17 18 19 16 H 0.000000 17 S 4.823408 0.000000 18 O 6.172925 1.450571 0.000000 19 O 3.630140 1.670724 2.726352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6106292 0.9846460 0.8744258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7042711185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.300957809499E-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=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.44D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.31D-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 0.002105101 -0.000002241 -0.002520668 2 6 0.001316118 0.000051131 -0.001336216 3 6 0.001613535 0.000280775 -0.002291011 4 6 0.003817607 -0.000146592 -0.005700737 5 6 -0.000964377 0.001027404 -0.000852731 6 6 -0.001911241 0.000948168 0.000393286 7 1 0.000053890 -0.000028870 -0.000050905 8 1 0.000326156 0.000023356 -0.000390294 9 1 -0.000664588 0.000323395 0.000072660 10 1 -0.000761973 0.000259601 0.000278592 11 6 0.000461090 -0.000042184 0.002768741 12 1 -0.000144592 -0.000026540 0.000780364 13 1 0.000176313 -0.000016575 0.000084551 14 6 -0.000232757 -0.001455257 0.002420321 15 1 -0.000161971 -0.000266073 0.000454937 16 1 0.000036367 -0.000145620 0.000205588 17 16 -0.006114942 0.010274180 0.004561938 18 8 -0.002409576 -0.005917211 0.002066533 19 8 0.003459841 -0.005140848 -0.000944951 ------------------------------------------------------------------- Cartesian Forces: Max 0.010274180 RMS 0.002454444 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 = 0.000002015 at pt 33 Maximum DWI gradient std dev = 0.009023368 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 = 0.30170 NET REACTION COORDINATE UP TO THIS POINT = 3.63301 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538490 -1.459487 -0.136659 2 6 0 -1.601241 -0.361790 -0.183144 3 6 0 -1.087459 0.925227 0.350959 4 6 0 0.304807 0.811733 0.910926 5 6 0 0.515851 -0.403044 1.744832 6 6 0 0.085664 -1.565726 1.226215 7 1 0 -0.858583 -2.422952 -0.579110 8 1 0 0.669961 1.738541 1.385362 9 1 0 1.038313 -0.299809 2.689952 10 1 0 0.198036 -2.539428 1.680481 11 6 0 -1.727833 2.092559 0.229314 12 1 0 -2.701432 2.191468 -0.230058 13 1 0 -1.336407 3.032385 0.588413 14 6 0 -2.788885 -0.534697 -0.765205 15 1 0 -3.529293 0.248837 -0.856567 16 1 0 -3.113125 -1.473812 -1.191837 17 16 0 1.281294 0.451336 -0.689470 18 8 0 2.685405 0.427866 -0.320432 19 8 0 0.490185 -0.988442 -1.054817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528575 0.000000 3 C 2.495195 1.485143 0.000000 4 C 2.639512 2.491418 1.504941 0.000000 5 C 2.401607 2.863716 2.505551 1.488496 0.000000 6 C 1.502758 2.506273 2.889141 2.408265 1.343821 7 H 1.107469 2.226369 3.482487 3.746581 3.371914 8 H 3.742230 3.468423 2.195448 1.103359 2.177006 9 H 3.438152 3.902021 3.389765 2.222271 1.084839 10 H 2.238468 3.384169 3.927334 3.440042 2.160852 11 C 3.763709 2.491982 1.336989 2.497345 3.682247 12 H 4.244587 2.780602 2.132102 3.498998 4.580676 13 H 4.619450 3.490825 2.135059 2.780089 4.070668 14 C 2.512884 1.333863 2.504406 3.767389 4.151975 15 H 3.518742 2.131607 2.806809 4.259249 4.853392 16 H 2.782508 2.130692 3.498418 4.618180 4.789576 17 S 2.696008 3.037523 2.630220 1.909105 2.691039 18 O 3.740237 4.360933 3.864277 2.707553 3.108487 19 O 1.457076 2.350865 2.850841 2.671917 2.860311 6 7 8 9 10 6 C 0.000000 7 H 2.210347 0.000000 8 H 3.359302 4.849084 0.000000 9 H 2.156992 4.335057 2.447960 0.000000 10 H 1.080315 2.497151 4.314026 2.596341 0.000000 11 C 4.203050 4.668938 2.685366 4.407916 5.222083 12 H 4.899505 4.981045 3.765769 5.358975 5.868428 13 H 4.855070 5.599297 2.516878 4.599922 5.881515 14 C 3.645793 2.706696 4.664350 5.161465 4.349945 15 H 4.549564 3.787893 4.987905 5.808772 5.301322 16 H 4.010944 2.521758 5.592218 5.803534 4.511046 17 S 3.027857 3.585077 2.517053 3.470411 3.966709 18 O 3.622869 4.555648 2.947816 3.507825 4.358381 19 O 2.387467 2.025658 3.663772 3.846811 3.157968 11 12 13 14 15 11 C 0.000000 12 H 1.081066 0.000000 13 H 1.079555 1.800092 0.000000 14 C 3.002894 2.779569 4.082407 0.000000 15 H 2.797089 2.202653 3.826859 1.081886 0.000000 16 H 4.081385 3.811665 5.160603 1.081242 1.803641 17 S 3.548609 4.370495 3.891936 4.188598 4.817746 18 O 4.748694 5.668904 4.876935 5.576038 6.240350 19 O 4.007638 4.580227 4.712080 3.322960 4.210269 16 17 18 19 16 H 0.000000 17 S 4.823845 0.000000 18 O 6.164307 1.451988 0.000000 19 O 3.638434 1.682941 2.713713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6121816 0.9882185 0.8756260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8490992567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.312580680634E-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 0.001621399 -0.000010818 -0.001822849 2 6 0.001195831 0.000006077 -0.001423647 3 6 0.000898673 0.000298296 -0.001699534 4 6 0.001608249 0.000447919 -0.002674562 5 6 -0.001127110 0.000994734 -0.000563771 6 6 -0.001811486 0.000916539 0.000233630 7 1 0.000099797 -0.000016087 -0.000084053 8 1 0.000127227 0.000051888 -0.000166704 9 1 -0.000398588 0.000196831 0.000013067 10 1 -0.000504756 0.000222149 0.000165640 11 6 0.000137182 -0.000004067 0.002447219 12 1 -0.000061037 0.000017598 0.000559099 13 1 0.000092474 -0.000036163 0.000198508 14 6 -0.000178300 -0.001325381 0.002214869 15 1 -0.000100648 -0.000212612 0.000372999 16 1 -0.000014485 -0.000143163 0.000253015 17 16 -0.003321692 0.007093426 0.000939540 18 8 -0.001933056 -0.005439228 0.001489796 19 8 0.003670326 -0.003057938 -0.000452263 ------------------------------------------------------------------- Cartesian Forces: Max 0.007093426 RMS 0.001699480 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 = 0.000000950 at pt 33 Maximum DWI gradient std dev = 0.009971562 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 = 0.30115 NET REACTION COORDINATE UP TO THIS POINT = 3.93416 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531512 -1.458907 -0.144409 2 6 0 -1.595712 -0.361567 -0.189634 3 6 0 -1.084425 0.926372 0.344411 4 6 0 0.309513 0.814571 0.901774 5 6 0 0.510176 -0.398575 1.742835 6 6 0 0.077916 -1.561211 1.226839 7 1 0 -0.852106 -2.423358 -0.584812 8 1 0 0.673633 1.741427 1.378741 9 1 0 1.021350 -0.291242 2.693365 10 1 0 0.175550 -2.532429 1.689470 11 6 0 -1.728300 2.092992 0.240179 12 1 0 -2.707628 2.194060 -0.206113 13 1 0 -1.333689 3.030546 0.602127 14 6 0 -2.790034 -0.540884 -0.755392 15 1 0 -3.535727 0.238625 -0.837404 16 1 0 -3.114713 -1.481968 -1.177545 17 16 0 1.276956 0.461648 -0.689414 18 8 0 2.680149 0.409402 -0.315999 19 8 0 0.502777 -0.996633 -1.055869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529288 0.000000 3 C 2.496841 1.485061 0.000000 4 C 2.640175 2.490854 1.505395 0.000000 5 C 2.402313 2.858421 2.500765 1.489756 0.000000 6 C 1.504058 2.499315 2.884057 2.409076 1.343438 7 H 1.107656 2.227128 3.483981 3.747463 3.372462 8 H 3.743595 3.468763 2.196571 1.104148 2.176900 9 H 3.439155 3.894309 3.381488 2.222462 1.084586 10 H 2.239531 3.373580 3.919187 3.441050 2.160592 11 C 3.767783 2.495431 1.336578 2.494945 3.671056 12 H 4.252465 2.787088 2.131877 3.497648 4.568853 13 H 4.621254 3.493132 2.134501 2.774967 4.057083 14 C 2.513361 1.333657 2.504299 3.767048 4.141591 15 H 3.519540 2.131548 2.806879 4.259381 4.840764 16 H 2.782234 2.130407 3.498360 4.617682 4.779349 17 S 2.693718 3.029799 2.619329 1.895358 2.691426 18 O 3.719515 4.346648 3.856867 2.695747 3.098453 19 O 1.454032 2.357399 2.859710 2.673982 2.861900 6 7 8 9 10 6 C 0.000000 7 H 2.211406 0.000000 8 H 3.359371 4.850656 0.000000 9 H 2.157218 4.336151 2.445586 0.000000 10 H 1.080196 2.498066 4.313987 2.597326 0.000000 11 C 4.193938 4.673943 2.681269 4.388994 5.207649 12 H 4.890263 4.990684 3.761591 5.337507 5.851979 13 H 4.844288 5.602304 2.508844 4.577528 5.865732 14 C 3.632553 2.707096 4.664811 5.146154 4.328775 15 H 4.534195 3.788374 4.988831 5.789132 5.276117 16 H 3.997527 2.521297 5.592535 5.788678 4.488772 17 S 3.033427 3.587074 2.505814 3.474964 3.979533 18 O 3.610441 4.535814 2.944919 3.506963 4.353078 19 O 2.389562 2.023152 3.667901 3.850097 3.162693 11 12 13 14 15 11 C 0.000000 12 H 1.080960 0.000000 13 H 1.079690 1.800186 0.000000 14 C 3.009277 2.790774 4.088877 0.000000 15 H 2.804756 2.215402 3.836150 1.081859 0.000000 16 H 4.088083 3.823949 5.167404 1.081327 1.803715 17 S 3.543585 4.371698 3.883656 4.189252 4.820120 18 O 4.751656 5.676727 4.881009 5.569472 6.240044 19 O 4.025323 4.605357 4.726492 3.337753 4.228842 16 17 18 19 16 H 0.000000 17 S 4.827284 0.000000 18 O 6.156295 1.452970 0.000000 19 O 3.651929 1.691220 2.695420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6130781 0.9908617 0.8765497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9572119442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.320905672019E-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 0.001281270 0.000185941 -0.001362140 2 6 0.000857970 0.000074080 -0.001300867 3 6 0.000277049 0.000363870 -0.001094571 4 6 0.000501391 0.000613821 -0.001257289 5 6 -0.001122001 0.000870380 -0.000258964 6 6 -0.001362539 0.000823907 0.000031785 7 1 0.000110213 0.000006181 -0.000091146 8 1 0.000029993 0.000054069 -0.000075164 9 1 -0.000262548 0.000123348 0.000014099 10 1 -0.000316423 0.000164248 0.000075854 11 6 -0.000281834 0.000011807 0.002007694 12 1 -0.000045283 0.000032757 0.000345688 13 1 0.000002074 -0.000043643 0.000247461 14 6 -0.000148856 -0.001159415 0.001890817 15 1 -0.000069914 -0.000181784 0.000305415 16 1 -0.000020733 -0.000125226 0.000239732 17 16 -0.001279172 0.004362307 -0.000455125 18 8 -0.001296196 -0.004627530 0.000892074 19 8 0.003145538 -0.001549118 -0.000155354 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627530 RMS 0.001191878 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 = 0.010267255 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 = 4.23573 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524263 -1.457008 -0.152359 2 6 0 -1.590347 -0.360746 -0.196900 3 6 0 -1.083387 0.928249 0.338733 4 6 0 0.311170 0.818650 0.895283 5 6 0 0.502984 -0.393166 1.741613 6 6 0 0.070578 -1.555902 1.226514 7 1 0 -0.843849 -2.422256 -0.592178 8 1 0 0.674261 1.745549 1.373799 9 1 0 1.004479 -0.283182 2.696819 10 1 0 0.156838 -2.525139 1.695272 11 6 0 -1.731705 2.093522 0.252052 12 1 0 -2.714523 2.196985 -0.185583 13 1 0 -1.336473 3.028113 0.621393 14 6 0 -2.791705 -0.548165 -0.744392 15 1 0 -3.543250 0.226694 -0.816416 16 1 0 -3.116674 -1.491776 -1.160784 17 16 0 1.275170 0.469970 -0.690854 18 8 0 2.676303 0.388573 -0.312477 19 8 0 0.516306 -1.001881 -1.056662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529807 0.000000 3 C 2.498648 1.485066 0.000000 4 C 2.640857 2.489902 1.505507 0.000000 5 C 2.402942 2.853230 2.496154 1.490491 0.000000 6 C 1.504961 2.492625 2.879374 2.409585 1.343227 7 H 1.107826 2.227853 3.485665 3.748345 3.373092 8 H 3.744595 3.468721 2.197423 1.104515 2.176861 9 H 3.439875 3.887512 3.374510 2.222665 1.084441 10 H 2.240210 3.364159 3.912064 3.441617 2.160388 11 C 3.771966 2.498994 1.336298 2.492466 3.660088 12 H 4.260283 2.793902 2.131949 3.496127 4.557995 13 H 4.623277 3.495486 2.133865 2.769742 4.042727 14 C 2.513521 1.333467 2.504258 3.766239 4.130281 15 H 3.519958 2.131365 2.806684 4.258742 4.826982 16 H 2.781856 2.130253 3.498476 4.616883 4.767891 17 S 2.690945 3.024115 2.613974 1.888573 2.694099 18 O 3.698031 4.333491 3.853647 2.690261 3.090908 19 O 1.451788 2.363944 2.869067 2.677033 2.863748 6 7 8 9 10 6 C 0.000000 7 H 2.212327 0.000000 8 H 3.359420 4.851838 0.000000 9 H 2.157263 4.336987 2.444417 0.000000 10 H 1.080090 2.498877 4.313913 2.597685 0.000000 11 C 4.185224 4.679024 2.677327 4.371763 5.194373 12 H 4.882107 5.000214 3.757570 5.318876 5.837875 13 H 4.833132 5.605529 2.500828 4.555450 5.849940 14 C 3.618379 2.707310 4.664845 5.130610 4.307469 15 H 4.517850 3.788666 4.989125 5.769284 5.250887 16 H 3.982698 2.520881 5.592458 5.772842 4.465510 17 S 3.038338 3.586774 2.500198 3.480925 3.989353 18 O 3.597121 4.513365 2.948404 3.507437 4.343786 19 O 2.391339 2.020701 3.671575 3.852721 3.165860 11 12 13 14 15 11 C 0.000000 12 H 1.080815 0.000000 13 H 1.079852 1.800279 0.000000 14 C 3.015794 2.802513 4.095465 0.000000 15 H 2.812182 2.228629 3.845141 1.081857 0.000000 16 H 4.094950 3.836627 5.174425 1.081383 1.803801 17 S 3.544897 4.376704 3.884169 4.192724 4.826192 18 O 4.759841 5.687484 4.893022 5.564453 6.242036 19 O 4.043242 4.629231 4.742310 3.353551 4.248189 16 17 18 19 16 H 0.000000 17 S 4.832968 0.000000 18 O 6.149303 1.453606 0.000000 19 O 3.667340 1.695887 2.674465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6143278 0.9922316 0.8768762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0273141113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.326966148101E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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 0.000925792 0.000316225 -0.001008322 2 6 0.000461768 0.000133717 -0.001003745 3 6 -0.000063025 0.000405450 -0.000693653 4 6 0.000088630 0.000577081 -0.000746274 5 6 -0.000980074 0.000756938 -0.000117524 6 6 -0.000867943 0.000702583 -0.000129764 7 1 0.000089455 0.000021024 -0.000076221 8 1 -0.000001934 0.000050911 -0.000051834 9 1 -0.000199180 0.000091284 0.000013106 10 1 -0.000185107 0.000113092 0.000021939 11 6 -0.000611649 -0.000044906 0.001563897 12 1 -0.000063455 0.000013096 0.000218767 13 1 -0.000064189 -0.000048755 0.000217243 14 6 -0.000123610 -0.000953910 0.001520070 15 1 -0.000048965 -0.000160929 0.000240807 16 1 -0.000006901 -0.000100509 0.000194594 17 16 0.000072557 0.002413052 -0.000491566 18 8 -0.000661010 -0.003662762 0.000475678 19 8 0.002238840 -0.000622681 -0.000147196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662762 RMS 0.000833029 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 = 0.012472661 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 = 0.30201 NET REACTION COORDINATE UP TO THIS POINT = 4.53774 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517456 -1.453836 -0.160365 2 6 0 -1.586026 -0.359358 -0.203853 3 6 0 -1.084024 0.930865 0.333645 4 6 0 0.311238 0.823707 0.889282 5 6 0 0.494877 -0.386647 1.740530 6 6 0 0.064531 -1.549805 1.224971 7 1 0 -0.835472 -2.419816 -0.600102 8 1 0 0.673305 1.750936 1.368298 9 1 0 0.986727 -0.274324 2.700338 10 1 0 0.142363 -2.517555 1.698062 11 6 0 -1.738825 2.093497 0.264531 12 1 0 -2.724532 2.197677 -0.166149 13 1 0 -1.345436 3.025497 0.642622 14 6 0 -2.794047 -0.556274 -0.732651 15 1 0 -3.552138 0.213049 -0.794554 16 1 0 -3.118264 -1.502826 -1.143030 17 16 0 1.276408 0.476018 -0.692189 18 8 0 2.674894 0.366368 -0.309524 19 8 0 0.528455 -1.004159 -1.058213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530234 0.000000 3 C 2.500368 1.485121 0.000000 4 C 2.641154 2.488814 1.505646 0.000000 5 C 2.403562 2.848074 2.491604 1.491075 0.000000 6 C 1.505680 2.486572 2.875302 2.409795 1.343107 7 H 1.107980 2.228415 3.487223 3.748819 3.373745 8 H 3.745034 3.468368 2.198006 1.104673 2.177074 9 H 3.440557 3.880801 3.367748 2.223034 1.084327 10 H 2.240672 3.355954 3.906054 3.441900 2.160287 11 C 3.775691 2.501844 1.336134 2.491071 3.649536 12 H 4.266704 2.799293 2.132105 3.495372 4.547389 13 H 4.625447 3.497376 2.133374 2.766458 4.029253 14 C 2.513164 1.333311 2.504545 3.765343 4.118545 15 H 3.519942 2.131237 2.807076 4.258389 4.812963 16 H 2.780689 2.130100 3.498792 4.615683 4.755581 17 S 2.687959 3.021565 2.613592 1.885071 2.696869 18 O 3.677838 4.323573 3.855099 2.689455 3.085810 19 O 1.449921 2.369965 2.877790 2.679742 2.866254 6 7 8 9 10 6 C 0.000000 7 H 2.213100 0.000000 8 H 3.359470 4.852440 0.000000 9 H 2.157314 4.337792 2.444226 0.000000 10 H 1.080006 2.499454 4.314007 2.597997 0.000000 11 C 4.177103 4.683335 2.674700 4.355269 5.182246 12 H 4.874188 5.007805 3.754917 5.301036 5.824756 13 H 4.822917 5.608552 2.495281 4.534534 5.835488 14 C 3.604283 2.706728 4.664733 5.114602 4.286897 15 H 4.501825 3.788148 4.989729 5.749182 5.226726 16 H 3.967343 2.519282 5.591934 5.756009 4.442202 17 S 3.041070 3.585300 2.496949 3.486570 3.995102 18 O 3.583349 4.491094 2.956091 3.509938 4.331411 19 O 2.392882 2.018477 3.674165 3.856083 3.168041 11 12 13 14 15 11 C 0.000000 12 H 1.080721 0.000000 13 H 1.079968 1.800361 0.000000 14 C 3.021449 2.812473 4.101089 0.000000 15 H 2.818838 2.240217 3.852904 1.081846 0.000000 16 H 4.100929 3.847473 5.180461 1.081429 1.803859 17 S 3.552911 4.387294 3.893023 4.199508 4.836784 18 O 4.774246 5.703337 4.913309 5.562340 6.247774 19 O 4.060257 4.650748 4.758407 3.368325 4.266421 16 17 18 19 16 H 0.000000 17 S 4.840684 0.000000 18 O 6.144046 1.454036 0.000000 19 O 3.681633 1.698332 2.654445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168769 0.9921854 0.8763609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0618155634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.331337685325E-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=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000583248 0.000328202 -0.000708846 2 6 0.000132317 0.000127416 -0.000673925 3 6 -0.000207453 0.000388784 -0.000461667 4 6 -0.000032408 0.000499680 -0.000556222 5 6 -0.000738456 0.000651482 -0.000108059 6 6 -0.000476833 0.000584453 -0.000207998 7 1 0.000060626 0.000023708 -0.000054546 8 1 -0.000010990 0.000047111 -0.000047104 9 1 -0.000149380 0.000073444 -0.000000992 10 1 -0.000098178 0.000077574 -0.000002932 11 6 -0.000757846 -0.000156738 0.001161244 12 1 -0.000074961 -0.000019158 0.000156935 13 1 -0.000092722 -0.000048322 0.000154206 14 6 -0.000104709 -0.000725283 0.001157511 15 1 -0.000027506 -0.000135107 0.000177236 16 1 0.000002300 -0.000073998 0.000146419 17 16 0.000886506 0.001162109 -0.000198683 18 8 -0.000190775 -0.002724236 0.000324024 19 8 0.001297221 -0.000081121 -0.000256600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724236 RMS 0.000585127 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 = 0.017203250 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 = 4.83955 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511823 -1.449850 -0.167965 2 6 0 -1.583407 -0.357863 -0.209624 3 6 0 -1.085931 0.933769 0.328891 4 6 0 0.310587 0.829661 0.882642 5 6 0 0.487128 -0.378971 1.738760 6 6 0 0.060312 -1.542954 1.222285 7 1 0 -0.827967 -2.416650 -0.607545 8 1 0 0.671346 1.757717 1.361183 9 1 0 0.969870 -0.264188 2.702764 10 1 0 0.132467 -2.509510 1.698575 11 6 0 -1.749471 2.092239 0.277079 12 1 0 -2.738592 2.194457 -0.146113 13 1 0 -1.359725 3.022728 0.662708 14 6 0 -2.797237 -0.564674 -0.720738 15 1 0 -3.561876 0.198784 -0.773333 16 1 0 -3.119891 -1.514333 -1.125228 17 16 0 1.280872 0.479763 -0.692878 18 8 0 2.676154 0.343846 -0.305723 19 8 0 0.537197 -1.003305 -1.061320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530511 0.000000 3 C 2.501620 1.485192 0.000000 4 C 2.641269 2.488066 1.505902 0.000000 5 C 2.404222 2.843195 2.487073 1.491609 0.000000 6 C 1.506255 2.481253 2.871617 2.409833 1.343046 7 H 1.108098 2.228819 3.488376 3.749067 3.374427 8 H 3.745219 3.468000 2.198304 1.104733 2.177598 9 H 3.441263 3.874274 3.361055 2.223511 1.084214 10 H 2.240974 3.348885 3.900859 3.442025 2.160230 11 C 3.778390 2.503489 1.336047 2.490912 3.639473 12 H 4.270825 2.802289 2.132193 3.495496 4.536578 13 H 4.627408 3.498484 2.133107 2.765475 4.017500 14 C 2.512412 1.333188 2.505118 3.764780 4.107392 15 H 3.519558 2.131188 2.808095 4.258665 4.799879 16 H 2.778944 2.129914 3.499236 4.614545 4.743633 17 S 2.685646 3.023119 2.617612 1.883122 2.698207 18 O 3.660535 4.318043 3.860574 2.691494 3.081268 19 O 1.448422 2.374646 2.884352 2.681438 2.869277 6 7 8 9 10 6 C 0.000000 7 H 2.213745 0.000000 8 H 3.359625 4.852749 0.000000 9 H 2.157395 4.338601 2.444801 0.000000 10 H 1.079949 2.499850 4.314330 2.598290 0.000000 11 C 4.169335 4.686343 2.673488 4.339528 5.170922 12 H 4.865657 5.012556 3.753713 5.283344 5.811468 13 H 4.814050 5.610984 2.492663 4.515823 5.822827 14 C 3.591373 2.705671 4.664650 5.099191 4.268329 15 H 4.487359 3.787115 4.990651 5.730123 5.205128 16 H 3.952889 2.516960 5.591246 5.739558 4.420642 17 S 3.041217 3.583810 2.494766 3.490067 3.996704 18 O 3.568957 4.471052 2.965951 3.511709 4.316155 19 O 2.394471 2.016712 3.675563 3.860289 3.170092 11 12 13 14 15 11 C 0.000000 12 H 1.080694 0.000000 13 H 1.080009 1.800415 0.000000 14 C 3.025333 2.818943 4.104852 0.000000 15 H 2.823712 2.248091 3.858281 1.081807 0.000000 16 H 4.105104 3.854761 5.184575 1.081466 1.803871 17 S 3.567054 4.404001 3.908585 4.209822 4.851560 18 O 4.794027 5.724483 4.939898 5.563781 6.257213 19 O 4.074624 4.668413 4.772790 3.380361 4.281396 16 17 18 19 16 H 0.000000 17 S 4.850779 0.000000 18 O 6.141544 1.454364 0.000000 19 O 3.693173 1.699498 2.638349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212940 0.9907551 0.8749649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0680931017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.334474268555E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319160 0.000277036 -0.000463221 2 6 -0.000074541 0.000077264 -0.000403223 3 6 -0.000254748 0.000328666 -0.000315394 4 6 -0.000053184 0.000411643 -0.000463874 5 6 -0.000454853 0.000538973 -0.000147399 6 6 -0.000204507 0.000472378 -0.000211245 7 1 0.000038256 0.000019547 -0.000035080 8 1 -0.000012885 0.000041029 -0.000045700 9 1 -0.000096582 0.000058926 -0.000015589 10 1 -0.000043660 0.000053746 -0.000009753 11 6 -0.000719481 -0.000254167 0.000818123 12 1 -0.000064929 -0.000042140 0.000119985 13 1 -0.000089943 -0.000041943 0.000097793 14 6 -0.000100824 -0.000511330 0.000837456 15 1 -0.000012240 -0.000102201 0.000121900 16 1 0.000002832 -0.000049085 0.000105474 17 16 0.001213277 0.000448005 -0.000025063 18 8 0.000031056 -0.001940702 0.000383947 19 8 0.000577796 0.000214356 -0.000349137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940702 RMS 0.000428664 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 = 0.022997597 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 = 5.14118 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507660 -1.445569 -0.174654 2 6 0 -1.582705 -0.356774 -0.213750 3 6 0 -1.088749 0.936390 0.324490 4 6 0 0.309670 0.836220 0.874998 5 6 0 0.481328 -0.370450 1.735731 6 6 0 0.058413 -1.535609 1.218750 7 1 0 -0.821591 -2.413386 -0.613756 8 1 0 0.668732 1.765662 1.352169 9 1 0 0.956899 -0.253009 2.702846 10 1 0 0.127503 -2.501111 1.697558 11 6 0 -1.762275 2.089636 0.288906 12 1 0 -2.755421 2.187620 -0.125828 13 1 0 -1.376994 3.019750 0.679847 14 6 0 -2.801296 -0.572738 -0.709281 15 1 0 -3.571721 0.185308 -0.754005 16 1 0 -3.122207 -1.525329 -1.108279 17 16 0 1.287888 0.481504 -0.693198 18 8 0 2.679068 0.321950 -0.299164 19 8 0 0.541646 -0.999483 -1.066259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530596 0.000000 3 C 2.502107 1.485250 0.000000 4 C 2.641281 2.487910 1.506211 0.000000 5 C 2.404901 2.839171 2.482856 1.492106 0.000000 6 C 1.506692 2.476888 2.868180 2.409745 1.343027 7 H 1.108166 2.229114 3.488936 3.749144 3.375095 8 H 3.745276 3.467824 2.198307 1.104753 2.178351 9 H 3.441967 3.868706 3.354985 2.224040 1.084100 10 H 2.241156 3.343066 3.896280 3.442030 2.160177 11 C 3.779765 2.503963 1.335994 2.491488 3.630300 12 H 4.272573 2.803023 2.132172 3.496100 4.526109 13 H 4.628714 3.498822 2.133015 2.765994 4.007706 14 C 2.511659 1.333100 2.505786 3.764733 4.098124 15 H 3.519074 2.131177 2.809346 4.259406 4.789035 16 H 2.777386 2.129734 3.499691 4.613902 4.733667 17 S 2.684491 3.028677 2.625074 1.882013 2.697417 18 O 3.646212 4.316326 3.868194 2.693915 3.074131 19 O 1.447410 2.377543 2.887901 2.681809 2.872363 6 7 8 9 10 6 C 0.000000 7 H 2.214266 0.000000 8 H 3.359863 4.852871 0.000000 9 H 2.157517 4.339366 2.445895 0.000000 10 H 1.079919 2.500129 4.314809 2.598550 0.000000 11 C 4.161960 4.687952 2.673066 4.325390 5.160477 12 H 4.856746 5.014682 3.753311 5.266819 5.798292 13 H 4.806465 5.612562 2.491937 4.500059 5.811984 14 C 3.580832 2.704874 4.664631 5.086144 4.253159 15 H 4.475622 3.786304 4.991485 5.714047 5.187607 16 H 3.941004 2.515161 5.590675 5.725607 4.402896 17 S 3.039062 3.582820 2.493179 3.490297 3.994771 18 O 3.552805 4.453723 2.975341 3.508349 4.297332 19 O 2.396291 2.015514 3.675727 3.864688 3.172552 11 12 13 14 15 11 C 0.000000 12 H 1.080714 0.000000 13 H 1.079995 1.800448 0.000000 14 C 3.027239 2.821719 4.106615 0.000000 15 H 2.826344 2.251712 3.860935 1.081752 0.000000 16 H 4.107251 3.858204 5.186609 1.081487 1.803844 17 S 3.585264 4.425053 3.928046 4.222927 4.869007 18 O 4.816230 5.748429 4.968725 5.568039 6.268805 19 O 4.084995 4.681099 4.783754 3.388925 4.291972 16 17 18 19 16 H 0.000000 17 S 4.862984 0.000000 18 O 6.141816 1.454683 0.000000 19 O 3.701635 1.699816 2.627393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275189 0.9883665 0.8729709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0632000641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.336753987900E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159326 0.000211665 -0.000291082 2 6 -0.000154243 0.000027405 -0.000215558 3 6 -0.000248438 0.000256297 -0.000212512 4 6 -0.000048211 0.000324618 -0.000389605 5 6 -0.000211494 0.000421935 -0.000177040 6 6 -0.000026373 0.000364082 -0.000184982 7 1 0.000024166 0.000014411 -0.000020908 8 1 -0.000012196 0.000032643 -0.000042533 9 1 -0.000049135 0.000045658 -0.000020509 10 1 -0.000010431 0.000037016 -0.000009942 11 6 -0.000571377 -0.000277651 0.000541895 12 1 -0.000040027 -0.000048067 0.000091003 13 1 -0.000071375 -0.000032609 0.000057766 14 6 -0.000098014 -0.000345615 0.000584724 15 1 -0.000005910 -0.000070335 0.000080593 16 1 0.000000452 -0.000030602 0.000073436 17 16 0.001161299 0.000098689 0.000013770 18 8 0.000043371 -0.001358309 0.000498006 19 8 0.000158610 0.000328769 -0.000376522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358309 RMS 0.000325157 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 = 0.027896868 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 = 0.30183 NET REACTION COORDINATE UP TO THIS POINT = 5.44300 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504671 -1.441348 -0.180356 2 6 0 -1.583506 -0.356274 -0.216242 3 6 0 -1.092124 0.938518 0.320536 4 6 0 0.308628 0.843033 0.866631 5 6 0 0.478287 -0.361606 1.731393 6 6 0 0.059128 -1.528182 1.214529 7 1 0 -0.816180 -2.410354 -0.618607 8 1 0 0.665746 1.774279 1.341752 9 1 0 0.949354 -0.241431 2.700262 10 1 0 0.127656 -2.492760 1.695258 11 6 0 -1.775470 2.086278 0.299238 12 1 0 -2.772789 2.178916 -0.106686 13 1 0 -1.394552 3.016811 0.693339 14 6 0 -2.805922 -0.580200 -0.698504 15 1 0 -3.581175 0.173193 -0.736747 16 1 0 -3.125236 -1.535376 -1.092582 17 16 0 1.296107 0.481848 -0.693505 18 8 0 2.682015 0.301019 -0.288845 19 8 0 0.542358 -0.993439 -1.072851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530542 0.000000 3 C 2.501950 1.485285 0.000000 4 C 2.641218 2.488197 1.506467 0.000000 5 C 2.405584 2.836248 2.479320 1.492566 0.000000 6 C 1.507021 2.473605 2.865172 2.409553 1.343035 7 H 1.108185 2.229334 3.488993 3.749087 3.375724 8 H 3.745256 3.467814 2.198063 1.104758 2.179212 9 H 3.442667 3.864527 3.350076 2.224589 1.084000 10 H 2.241258 3.338635 3.892479 3.441931 2.160108 11 C 3.780090 2.503723 1.335953 2.492199 3.622516 12 H 4.272715 2.802424 2.132075 3.496721 4.516888 13 H 4.629299 3.498678 2.133014 2.766977 3.999848 14 C 2.511136 1.333049 2.506402 3.765058 4.091235 15 H 3.518691 2.131183 2.810506 4.260291 4.780895 16 H 2.776393 2.129597 3.500086 4.613759 4.726304 17 S 2.684177 3.036841 2.634478 1.881381 2.694508 18 O 3.633535 4.316477 3.875806 2.694785 3.062164 19 O 1.446873 2.378877 2.888860 2.681203 2.875257 6 7 8 9 10 6 C 0.000000 7 H 2.214673 0.000000 8 H 3.360122 4.852861 0.000000 9 H 2.157693 4.340073 2.447258 0.000000 10 H 1.079911 2.500318 4.315336 2.598789 0.000000 11 C 4.155457 4.688536 2.672772 4.313677 5.151538 12 H 4.848498 5.015154 3.753029 5.252751 5.786548 13 H 4.800186 5.613362 2.491817 4.487514 5.803132 14 C 3.573076 2.704610 4.664621 5.076266 4.241917 15 H 4.466985 3.786009 4.991991 5.701810 5.174686 16 H 3.932301 2.514355 5.590290 5.715090 4.389755 17 S 3.034952 3.582206 2.491988 3.487267 3.989958 18 O 3.533503 4.438203 2.982396 3.497303 4.273946 19 O 2.398242 2.014848 3.675023 3.868791 3.175275 11 12 13 14 15 11 C 0.000000 12 H 1.080741 0.000000 13 H 1.079957 1.800457 0.000000 14 C 3.027776 2.822068 4.107029 0.000000 15 H 2.827319 2.252419 3.861688 1.081703 0.000000 16 H 4.107969 3.859038 5.187214 1.081489 1.803803 17 S 3.604764 4.447507 3.948294 4.237288 4.887230 18 O 4.837578 5.771877 4.995860 5.573312 6.280486 19 O 4.091407 4.689084 4.790945 3.394389 4.298549 16 17 18 19 16 H 0.000000 17 S 4.876139 0.000000 18 O 6.143493 1.455056 0.000000 19 O 3.707470 1.699562 2.620766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6349252 0.9857161 0.8708209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0661129528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.338425414726E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081145 0.000153418 -0.000186060 2 6 -0.000153386 -0.000002574 -0.000101922 3 6 -0.000207387 0.000186791 -0.000138200 4 6 -0.000039702 0.000243649 -0.000304333 5 6 -0.000059756 0.000306829 -0.000172005 6 6 0.000072511 0.000263259 -0.000155736 7 1 0.000015853 0.000010740 -0.000012252 8 1 -0.000010658 0.000023331 -0.000035580 9 1 -0.000017811 0.000033055 -0.000018134 10 1 0.000007830 0.000024766 -0.000009579 11 6 -0.000398154 -0.000231971 0.000326906 12 1 -0.000016105 -0.000041196 0.000064520 13 1 -0.000049757 -0.000022305 0.000031011 14 6 -0.000080436 -0.000231460 0.000405305 15 1 -0.000003057 -0.000046679 0.000053183 16 1 -0.000000573 -0.000018913 0.000050388 17 16 0.000929598 -0.000040509 0.000020651 18 8 -0.000043376 -0.000939526 0.000523781 19 8 -0.000026779 0.000329294 -0.000341943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939526 RMS 0.000243980 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 = 0.032130819 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 = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 5.74526 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502308 -1.437299 -0.185420 2 6 0 -1.585166 -0.356282 -0.217378 3 6 0 -1.095733 0.940261 0.316992 4 6 0 0.307429 0.849824 0.858166 5 6 0 0.477647 -0.352950 1.726137 6 6 0 0.062251 -1.521055 1.209624 7 1 0 -0.811359 -2.407548 -0.622617 8 1 0 0.662488 1.783046 1.330939 9 1 0 0.946480 -0.230183 2.695678 10 1 0 0.132415 -2.484921 1.691564 11 6 0 -1.787820 2.082895 0.307418 12 1 0 -2.789001 2.170004 -0.090183 13 1 0 -1.410710 3.014326 0.702939 14 6 0 -2.810783 -0.587261 -0.687988 15 1 0 -3.590192 0.162045 -0.720602 16 1 0 -3.128657 -1.544732 -1.077620 17 16 0 1.304434 0.481495 -0.693798 18 8 0 2.683933 0.280820 -0.275276 19 8 0 0.540532 -0.985897 -1.080726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530425 0.000000 3 C 2.501472 1.485302 0.000000 4 C 2.641151 2.488655 1.506623 0.000000 5 C 2.406278 2.834159 2.476612 1.492988 0.000000 6 C 1.507279 2.471237 2.862830 2.409295 1.343060 7 H 1.108168 2.229504 3.488777 3.748984 3.376323 8 H 3.745226 3.467847 2.197661 1.104755 2.180098 9 H 3.443376 3.861480 3.346448 2.225140 1.083921 10 H 2.241307 3.335454 3.889688 3.441760 2.160019 11 C 3.779841 2.503211 1.335923 2.492761 3.616414 12 H 4.272080 2.801342 2.131951 3.497159 4.509468 13 H 4.629399 3.498345 2.133052 2.767881 3.993917 14 C 2.510816 1.333028 2.506932 3.765509 4.086156 15 H 3.518430 2.131203 2.811503 4.261104 4.774837 16 H 2.775837 2.129505 3.500416 4.613876 4.720892 17 S 2.684127 3.046086 2.644422 1.881031 2.689975 18 O 3.621068 4.316764 3.882205 2.693738 3.045492 19 O 1.446669 2.379155 2.888090 2.680207 2.878030 6 7 8 9 10 6 C 0.000000 7 H 2.214988 0.000000 8 H 3.360370 4.852802 0.000000 9 H 2.157908 4.340737 2.448725 0.000000 10 H 1.079920 2.500426 4.315852 2.598998 0.000000 11 C 4.150325 4.688552 2.672361 4.304708 5.144717 12 H 4.841802 5.014832 3.752612 5.241730 5.777337 13 H 4.795417 5.613647 2.491703 4.478190 5.796580 14 C 3.567524 2.704703 4.664551 5.068898 4.233887 15 H 4.460823 3.786070 4.992169 5.692645 5.165538 16 H 3.926059 2.514230 5.589995 5.707237 4.380289 17 S 3.029232 3.581650 2.491123 3.481834 3.982865 18 O 3.510683 4.423237 2.987114 3.479430 4.245942 19 O 2.400176 2.014588 3.673969 3.872611 3.177927 11 12 13 14 15 11 C 0.000000 12 H 1.080757 0.000000 13 H 1.079913 1.800446 0.000000 14 C 3.027709 2.821410 4.106862 0.000000 15 H 2.827549 2.251940 3.861621 1.081667 0.000000 16 H 4.108022 3.858712 5.187170 1.081483 1.803763 17 S 3.623390 4.468962 3.967129 4.251740 4.905113 18 O 4.856293 5.792778 5.019468 5.578154 6.291031 19 O 4.094588 4.693258 4.794850 3.397715 4.302365 16 17 18 19 16 H 0.000000 17 S 4.889296 0.000000 18 O 6.145128 1.455489 0.000000 19 O 3.711503 1.698970 2.616770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6428328 0.9833237 0.8688202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0866743659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo IRC PM6.chk" B after Tr= -0.000449 0.000019 0.000333 Rot= 1.000000 0.000038 -0.000149 -0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339615831669E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.23D-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=6.10D-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=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045877 0.000106191 -0.000122896 2 6 -0.000126100 -0.000017269 -0.000042756 3 6 -0.000148968 0.000123458 -0.000086402 4 6 -0.000029550 0.000165082 -0.000207926 5 6 0.000003822 0.000196704 -0.000134849 6 6 0.000100220 0.000171875 -0.000123451 7 1 0.000010958 0.000008428 -0.000007873 8 1 -0.000008661 0.000014223 -0.000025520 9 1 -0.000003500 0.000021044 -0.000013513 10 1 0.000013812 0.000016024 -0.000009491 11 6 -0.000241685 -0.000157970 0.000161222 12 1 -0.000000218 -0.000029081 0.000039743 13 1 -0.000030733 -0.000013151 0.000012904 14 6 -0.000048928 -0.000151704 0.000285237 15 1 0.000000650 -0.000031532 0.000036068 16 1 0.000000177 -0.000011018 0.000034847 17 16 0.000672983 -0.000069262 0.000043915 18 8 -0.000133964 -0.000616529 0.000424063 19 8 -0.000076194 0.000274486 -0.000263322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672983 RMS 0.000172103 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 = 0.038855740 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 = 0.30264 NET REACTION COORDINATE UP TO THIS POINT = 6.04790 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500116 -1.433385 -0.190444 2 6 0 -1.587261 -0.356737 -0.217414 3 6 0 -1.099281 0.941742 0.313603 4 6 0 0.306000 0.856287 0.850285 5 6 0 0.478385 -0.345055 1.720474 6 6 0 0.067086 -1.514625 1.203910 7 1 0 -0.806638 -2.404755 -0.626835 8 1 0 0.658829 1.791397 1.320952 9 1 0 0.946271 -0.220118 2.690125 10 1 0 0.140475 -2.478101 1.686191 11 6 0 -1.798551 2.080012 0.312468 12 1 0 -2.802927 2.161903 -0.078134 13 1 0 -1.424585 3.012703 0.707888 14 6 0 -2.815956 -0.594440 -0.676506 15 1 0 -3.599273 0.150970 -0.703437 16 1 0 -3.132562 -1.554088 -1.061762 17 16 0 1.312431 0.481159 -0.693741 18 8 0 2.684641 0.261037 -0.259743 19 8 0 0.537258 -0.977061 -1.089558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530288 0.000000 3 C 2.500858 1.485311 0.000000 4 C 2.641124 2.489145 1.506700 0.000000 5 C 2.406976 2.832391 2.474705 1.493375 0.000000 6 C 1.507495 2.469358 2.861258 2.409015 1.343094 7 H 1.108130 2.229658 3.488424 3.748899 3.376909 8 H 3.745222 3.467848 2.197184 1.104738 2.180964 9 H 3.444086 3.858916 3.343959 2.225670 1.083859 10 H 2.241327 3.333012 3.887971 3.441552 2.159918 11 C 3.779261 2.502631 1.335904 2.493168 3.612184 12 H 4.271024 2.800141 2.131821 3.497431 4.504092 13 H 4.629183 3.497966 2.133111 2.768633 3.990133 14 C 2.510617 1.333027 2.507418 3.765940 4.081714 15 H 3.518255 2.131238 2.812410 4.261769 4.769558 16 H 2.775525 2.129444 3.500718 4.614059 4.716094 17 S 2.684047 3.055678 2.653909 1.880862 2.684528 18 O 3.608122 4.316547 3.887177 2.691546 3.025916 19 O 1.446645 2.378868 2.885987 2.679111 2.880829 6 7 8 9 10 6 C 0.000000 7 H 2.215254 0.000000 8 H 3.360601 4.852748 0.000000 9 H 2.158136 4.341377 2.450194 0.000000 10 H 1.079939 2.500499 4.316330 2.599169 0.000000 11 C 4.146889 4.688211 2.671902 4.298593 5.140364 12 H 4.837093 5.014041 3.752130 5.233906 5.771144 13 H 4.792475 5.613572 2.491596 4.472287 5.792704 14 C 3.562953 2.705007 4.664353 5.062477 4.227411 15 H 4.455824 3.786345 4.992052 5.684711 5.158300 16 H 3.920787 2.514501 5.589655 5.700264 4.372393 17 S 3.022435 3.580981 2.490564 3.475113 3.974264 18 O 3.485233 4.407974 2.990737 3.457623 4.214536 19 O 2.402089 2.014567 3.672832 3.876372 3.180462 11 12 13 14 15 11 C 0.000000 12 H 1.080762 0.000000 13 H 1.079870 1.800422 0.000000 14 C 3.027520 2.820576 4.106573 0.000000 15 H 2.827696 2.251449 3.861427 1.081641 0.000000 16 H 4.107892 3.858080 5.186948 1.081474 1.803730 17 S 3.639643 4.487766 3.983031 4.266238 4.922799 18 O 4.871869 5.810308 5.039217 5.582302 6.300520 19 O 4.094798 4.693922 4.795607 3.400154 4.304931 16 17 18 19 16 H 0.000000 17 S 4.902615 0.000000 18 O 6.146362 1.455942 0.000000 19 O 3.715011 1.698225 2.613950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508575 0.9813777 0.8670405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1247052836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.340379254114E-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 0.000024679 0.000067116 -0.000081565 2 6 -0.000104866 -0.000025553 -0.000020550 3 6 -0.000086240 0.000065215 -0.000051789 4 6 -0.000016127 0.000087393 -0.000111392 5 6 0.000010569 0.000092931 -0.000080967 6 6 0.000074845 0.000089549 -0.000084728 7 1 0.000007395 0.000006865 -0.000006017 8 1 -0.000006022 0.000005971 -0.000014163 9 1 -0.000000002 0.000009853 -0.000008073 10 1 0.000010914 0.000009628 -0.000008711 11 6 -0.000110902 -0.000081457 0.000036142 12 1 0.000008095 -0.000016015 0.000017712 13 1 -0.000015189 -0.000006099 0.000000522 14 6 -0.000006477 -0.000087102 0.000203899 15 1 0.000007161 -0.000022201 0.000025281 16 1 0.000002210 -0.000004104 0.000024477 17 16 0.000443947 -0.000050860 0.000076625 18 8 -0.000186234 -0.000334721 0.000241754 19 8 -0.000057756 0.000193592 -0.000158457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443947 RMS 0.000106315 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 = 0.056421751 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 = 0.30256 NET REACTION COORDINATE UP TO THIS POINT = 6.35047 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497899 -1.429670 -0.196445 2 6 0 -1.589717 -0.357792 -0.216246 3 6 0 -1.102203 0.942911 0.309782 4 6 0 0.304196 0.861461 0.844252 5 6 0 0.479106 -0.339541 1.714970 6 6 0 0.072487 -1.510112 1.196860 7 1 0 -0.801652 -2.401599 -0.633400 8 1 0 0.654416 1.797863 1.314211 9 1 0 0.946225 -0.213590 2.684806 10 1 0 0.149846 -2.473819 1.678093 11 6 0 -1.805771 2.078509 0.311086 12 1 0 -2.811931 2.156264 -0.075732 13 1 0 -1.433855 3.012893 0.704327 14 6 0 -2.822337 -0.602529 -0.660961 15 1 0 -3.609726 0.138800 -0.680354 16 1 0 -3.138320 -1.564441 -1.041020 17 16 0 1.319836 0.481787 -0.692569 18 8 0 2.684505 0.242726 -0.243771 19 8 0 0.533477 -0.966611 -1.099064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530158 0.000000 3 C 2.500118 1.485330 0.000000 4 C 2.641153 2.489607 1.506735 0.000000 5 C 2.407577 2.830187 2.473818 1.493703 0.000000 6 C 1.507684 2.467313 2.860792 2.408813 1.343135 7 H 1.108080 2.229846 3.487932 3.748855 3.377464 8 H 3.745248 3.467749 2.196709 1.104701 2.181705 9 H 3.444700 3.855892 3.342798 2.226112 1.083811 10 H 2.241364 3.330491 3.887666 3.441396 2.159842 11 C 3.778285 2.502063 1.335886 2.493478 3.610889 12 H 4.269454 2.798933 2.131670 3.497590 4.501842 13 H 4.628582 3.497609 2.133186 2.769306 3.989941 14 C 2.510568 1.333049 2.507905 3.766184 4.075996 15 H 3.518201 2.131299 2.813296 4.262094 4.762870 16 H 2.775481 2.129419 3.501036 4.614127 4.709738 17 S 2.684021 3.065498 2.661507 1.880824 2.679114 18 O 3.595392 4.316290 3.890480 2.689331 3.006573 19 O 1.446679 2.378651 2.882113 2.677853 2.883567 6 7 8 9 10 6 C 0.000000 7 H 2.215563 0.000000 8 H 3.360820 4.852711 0.000000 9 H 2.158326 4.341998 2.451454 0.000000 10 H 1.079954 2.500712 4.316743 2.599294 0.000000 11 C 4.146161 4.687395 2.671618 4.296714 5.139731 12 H 4.835460 5.012617 3.751794 5.230729 5.769376 13 H 4.792622 5.613013 2.491812 4.471831 5.793128 14 C 3.557417 2.705657 4.663797 5.054453 4.219807 15 H 4.449892 3.786967 4.991361 5.674960 5.149993 16 H 3.914121 2.515354 5.589012 5.691230 4.362634 17 S 3.015541 3.580242 2.490383 3.468401 3.965417 18 O 3.459840 4.392898 2.994499 3.436045 4.183022 19 O 2.403991 2.014597 3.671627 3.880087 3.182994 11 12 13 14 15 11 C 0.000000 12 H 1.080756 0.000000 13 H 1.079831 1.800390 0.000000 14 C 3.027581 2.820202 4.106479 0.000000 15 H 2.828369 2.252155 3.861627 1.081632 0.000000 16 H 4.107915 3.857714 5.186852 1.081464 1.803701 17 S 3.650516 4.500651 3.992572 4.281862 4.941495 18 O 4.882678 5.822429 5.053078 5.586933 6.310210 19 O 4.090643 4.689490 4.791562 3.403818 4.308525 16 17 18 19 16 H 0.000000 17 S 4.917685 0.000000 18 O 6.148720 1.456328 0.000000 19 O 3.720600 1.697486 2.611694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586614 0.9800116 0.8654140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1737644556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.340757086010E-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=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001262 0.000035421 -0.000050659 2 6 -0.000120579 -0.000035378 -0.000029757 3 6 -0.000028191 0.000005787 -0.000028789 4 6 0.000000204 0.000017887 -0.000030322 5 6 -0.000004327 0.000004135 -0.000028564 6 6 0.000026810 0.000023751 -0.000040730 7 1 0.000003327 0.000006096 -0.000004507 8 1 -0.000002542 -0.000000245 -0.000003646 9 1 -0.000000582 0.000000593 -0.000002571 10 1 0.000004028 0.000005030 -0.000006456 11 6 -0.000015824 -0.000009520 -0.000040599 12 1 0.000006643 -0.000003297 0.000000015 13 1 -0.000003541 -0.000001614 -0.000006487 14 6 0.000065787 -0.000020352 0.000144144 15 1 0.000021658 -0.000018167 0.000017739 16 1 0.000007411 0.000004472 0.000017391 17 16 0.000238140 -0.000029133 0.000089228 18 8 -0.000183834 -0.000085182 0.000051869 19 8 -0.000015851 0.000099718 -0.000047298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238140 RMS 0.000055909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 35 Maximum DWI gradient std dev = 0.124404357 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 = 0.29883 NET REACTION COORDINATE UP TO THIS POINT = 6.64930 # 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 -0.750305 -1.560492 0.090535 2 6 0 -1.612814 -0.375362 -0.159797 3 6 0 -1.104522 0.915485 0.378360 4 6 0 0.142710 0.825337 1.166052 5 6 0 0.519913 -0.368292 1.748240 6 6 0 0.065957 -1.598690 1.202231 7 1 0 -0.951472 -2.455857 -0.499731 8 1 0 0.564849 1.767722 1.520583 9 1 0 1.263686 -0.387384 2.547710 10 1 0 0.476058 -2.534323 1.570723 11 6 0 -1.728044 2.088793 0.192842 12 1 0 -2.647264 2.196485 -0.362706 13 1 0 -1.367760 3.023619 0.594408 14 6 0 -2.782712 -0.510371 -0.799755 15 1 0 -3.465849 0.308652 -0.975727 16 1 0 -3.141305 -1.451730 -1.191470 17 16 0 1.350789 0.372562 -0.776545 18 8 0 2.708585 0.490674 -0.349977 19 8 0 0.614463 -0.826989 -1.164604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486984 0.000000 3 C 2.517693 1.488038 0.000000 4 C 2.765212 2.506276 1.477895 0.000000 5 C 2.404741 2.861674 2.482628 1.380571 0.000000 6 C 1.379714 2.483933 2.893071 2.425512 1.420591 7 H 1.091128 2.209386 3.487178 3.839050 3.402392 8 H 3.853788 3.486933 2.194945 1.091780 2.148582 9 H 3.386746 3.950315 3.465827 2.153197 1.092115 10 H 2.154824 3.466871 3.977579 3.400323 2.173735 11 C 3.779382 2.491926 1.341585 2.458287 3.675573 12 H 4.233055 2.779506 2.137801 3.464260 4.589682 13 H 4.652872 3.490265 2.135463 2.727772 4.049654 14 C 2.454802 1.340312 2.497467 3.769165 4.173703 15 H 3.464793 2.137137 2.788845 4.227987 4.874889 16 H 2.715188 2.135229 3.495219 4.639795 4.818739 17 S 2.983810 3.118126 2.767151 2.331984 2.759304 18 O 4.045399 4.411425 3.905218 2.999010 3.151289 19 O 1.993989 2.484827 2.893417 2.895633 2.950254 6 7 8 9 10 6 C 0.000000 7 H 2.160225 0.000000 8 H 3.418036 4.921333 0.000000 9 H 2.170744 4.297953 2.487538 0.000000 10 H 1.085992 2.516103 4.303253 2.486807 0.000000 11 C 4.223131 4.662249 2.668959 4.541729 5.303756 12 H 4.920767 4.953662 3.748104 5.517465 5.989476 13 H 4.877575 5.603133 2.483959 4.730205 5.936630 14 C 3.647917 2.688563 4.666888 5.252998 4.509449 15 H 4.566739 3.767117 4.960542 5.938650 5.486851 16 H 4.004739 2.506421 5.608537 5.875223 4.678358 17 S 3.074440 3.657456 2.800174 3.411125 3.837291 18 O 3.709215 4.701116 3.118566 3.354893 4.221833 19 O 2.549174 2.355296 3.734329 3.794208 3.227407 11 12 13 14 15 11 C 0.000000 12 H 1.079443 0.000000 13 H 1.079333 1.799264 0.000000 14 C 2.975438 2.745255 4.053994 0.000000 15 H 2.748531 2.147042 3.773374 1.080944 0.000000 16 H 4.055728 3.773645 5.134547 1.080827 1.803002 17 S 3.655732 4.413886 4.037094 4.226812 4.821178 18 O 4.746821 5.620949 4.891243 5.599887 6.208730 19 O 3.978917 4.519214 4.674453 3.431350 4.239611 16 17 18 19 16 H 0.000000 17 S 4.866119 0.000000 18 O 6.221114 1.428118 0.000000 19 O 3.807469 1.460030 2.604841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5527734 0.9379790 0.8569574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4241393769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo IRC PM6.chk" B after Tr= 0.008337 0.000049 -0.007840 Rot= 0.999999 -0.000733 0.000756 0.000746 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) = 0.612919323692E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.49D-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=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-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 -0.002909058 -0.001175385 0.002455261 2 6 -0.000288481 -0.000332677 0.000449752 3 6 -0.000162908 -0.000157525 0.000243611 4 6 -0.001662957 0.000468896 0.002329544 5 6 0.000101870 0.000046003 0.000296223 6 6 -0.000164017 -0.000286339 0.000258511 7 1 -0.000291698 -0.000117732 0.000239640 8 1 -0.000127684 0.000030830 0.000158022 9 1 0.000064562 -0.000026181 -0.000134258 10 1 0.000109996 0.000076967 -0.000095794 11 6 0.000117479 -0.000099873 -0.000176274 12 1 0.000044539 0.000000144 -0.000073330 13 1 -0.000008215 -0.000008079 0.000008304 14 6 0.000076189 0.000221161 -0.000196827 15 1 0.000074225 0.000031847 -0.000117461 16 1 -0.000030158 0.000016477 0.000031264 17 16 0.002365231 -0.000214851 -0.002319585 18 8 0.000277133 0.000503380 -0.000119429 19 8 0.002413955 0.001022938 -0.003237176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003237176 RMS 0.000975243 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 = 0.000006150 at pt 17 Maximum DWI gradient std dev = 0.047318695 at pt 19 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 = 0.30307 NET REACTION COORDINATE UP TO THIS POINT = 0.30307 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768629 -1.568782 0.109367 2 6 0 -1.614539 -0.377089 -0.156643 3 6 0 -1.105779 0.914230 0.380237 4 6 0 0.131943 0.826128 1.182835 5 6 0 0.520193 -0.365003 1.749545 6 6 0 0.063152 -1.601215 1.201518 7 1 0 -0.970647 -2.462438 -0.482686 8 1 0 0.556161 1.769806 1.531363 9 1 0 1.272391 -0.389770 2.540841 10 1 0 0.487080 -2.532876 1.565377 11 6 0 -1.727374 2.088248 0.191455 12 1 0 -2.643833 2.196501 -0.368771 13 1 0 -1.368245 3.022993 0.594383 14 6 0 -2.782593 -0.508830 -0.801364 15 1 0 -3.460813 0.312303 -0.985078 16 1 0 -3.143775 -1.450485 -1.189974 17 16 0 1.356151 0.371128 -0.782849 18 8 0 2.710229 0.493309 -0.350475 19 8 0 0.627632 -0.820141 -1.180303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485414 0.000000 3 C 2.520395 1.488148 0.000000 4 C 2.774699 2.508413 1.477796 0.000000 5 C 2.408387 2.861954 2.480974 1.375025 0.000000 6 C 1.373210 2.481478 2.892813 2.428389 1.427389 7 H 1.090853 2.206712 3.487805 3.847640 3.406566 8 H 3.863070 3.488619 2.195256 1.091770 2.146231 9 H 3.386428 3.951069 3.467610 2.150165 1.092046 10 H 2.150871 3.468367 3.977976 3.399319 2.175933 11 C 3.781507 2.492347 1.341766 2.456184 3.673914 12 H 4.233480 2.779894 2.137952 3.462706 4.589077 13 H 4.656090 3.490739 2.135796 2.724528 4.047112 14 C 2.451321 1.340660 2.496595 3.770103 4.175669 15 H 3.461812 2.137824 2.787935 4.227500 4.877019 16 H 2.709907 2.135067 3.494405 4.641499 4.821172 17 S 3.012307 3.126814 2.776478 2.360005 2.766539 18 O 4.070151 4.415743 3.908073 3.018173 3.153259 19 O 2.042855 2.504298 2.906552 2.922385 2.966935 6 7 8 9 10 6 C 0.000000 7 H 2.155688 0.000000 8 H 3.422811 4.929445 0.000000 9 H 2.173394 4.297544 2.489136 0.000000 10 H 1.086324 2.514854 4.303371 2.482165 0.000000 11 C 4.223547 4.662172 2.666700 4.545192 5.305304 12 H 4.920998 4.951589 3.746003 5.521906 5.992541 13 H 4.878607 5.604294 2.480272 4.733773 5.937401 14 C 3.647342 2.683521 4.667020 5.256177 4.515416 15 H 4.567393 3.761982 4.959120 5.943755 5.494153 16 H 4.003290 2.499357 5.609409 5.877636 4.684723 17 S 3.082157 3.678748 2.819904 3.410702 3.834408 18 O 3.715202 4.722580 3.132214 3.347673 4.215527 19 O 2.569393 2.395475 3.750475 3.801031 3.239131 11 12 13 14 15 11 C 0.000000 12 H 1.079569 0.000000 13 H 1.079385 1.799411 0.000000 14 C 2.973886 2.743211 4.052440 0.000000 15 H 2.746456 2.144176 3.771124 1.080738 0.000000 16 H 4.054278 3.771581 5.133073 1.080825 1.802753 17 S 3.661407 4.416257 4.043697 4.231297 4.821566 18 O 4.746561 5.618467 4.891422 5.601667 6.206226 19 O 3.985788 4.523406 4.680033 3.445307 4.246872 16 17 18 19 16 H 0.000000 17 S 4.871690 0.000000 18 O 6.225146 1.426674 0.000000 19 O 3.823733 1.451838 2.598264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5455421 0.9332303 0.8546696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0297867921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo IRC PM6.chk" B after Tr= -0.000026 -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) = 0.534977378101E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.65D-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=9.99D-08 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=4.85D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004336948 -0.001795982 0.004086011 2 6 -0.000552450 -0.000470789 0.000814606 3 6 -0.000331089 -0.000294696 0.000544667 4 6 -0.002614909 0.000396424 0.003766942 5 6 0.000086346 0.000313234 0.000364057 6 6 -0.000382854 -0.000434175 0.000222678 7 1 -0.000452364 -0.000182434 0.000384229 8 1 -0.000202425 0.000041402 0.000249064 9 1 0.000130503 -0.000039667 -0.000162864 10 1 0.000176336 0.000073496 -0.000118683 11 6 0.000172852 -0.000153879 -0.000348037 12 1 0.000081116 0.000000197 -0.000126893 13 1 -0.000011247 -0.000014907 0.000001019 14 6 0.000064896 0.000392557 -0.000384639 15 1 0.000121997 0.000061357 -0.000195305 16 1 -0.000052475 0.000031389 0.000034765 17 16 0.003677969 -0.000591013 -0.003865769 18 8 0.000540506 0.000876981 -0.000160229 19 8 0.003884239 0.001790506 -0.005105616 ------------------------------------------------------------------- Cartesian Forces: Max 0.005105616 RMS 0.001553950 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 = 0.026186197 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 = 0.30306 NET REACTION COORDINATE UP TO THIS POINT = 0.60613 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786526 -1.576481 0.127712 2 6 0 -1.616901 -0.378919 -0.152850 3 6 0 -1.107502 0.912811 0.382802 4 6 0 0.120982 0.826811 1.199358 5 6 0 0.520516 -0.362392 1.751003 6 6 0 0.060744 -1.603449 1.201432 7 1 0 -0.992124 -2.469909 -0.463189 8 1 0 0.545959 1.771605 1.543865 9 1 0 1.280448 -0.391858 2.534624 10 1 0 0.496822 -2.531625 1.560726 11 6 0 -1.726674 2.087634 0.189816 12 1 0 -2.639881 2.196555 -0.375761 13 1 0 -1.368691 3.022317 0.594030 14 6 0 -2.782547 -0.507096 -0.803242 15 1 0 -3.455215 0.316423 -0.995446 16 1 0 -3.146544 -1.448924 -1.188790 17 16 0 1.361929 0.369913 -0.789303 18 8 0 2.712237 0.496275 -0.350889 19 8 0 0.640270 -0.814011 -1.196596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484046 0.000000 3 C 2.522830 1.488280 0.000000 4 C 2.783488 2.510476 1.477610 0.000000 5 C 2.411938 2.862426 2.479629 1.370454 0.000000 6 C 1.368016 2.479525 2.892493 2.431007 1.433053 7 H 1.090710 2.204291 3.488812 3.856350 3.410624 8 H 3.871780 3.490209 2.195342 1.091754 2.144177 9 H 3.386582 3.951875 3.469121 2.147661 1.091983 10 H 2.147745 3.469627 3.978127 3.398666 2.177691 11 C 3.783315 2.492660 1.341949 2.454115 3.672846 12 H 4.233699 2.780152 2.138131 3.461151 4.589057 13 H 4.658896 3.491109 2.136083 2.721359 4.045237 14 C 2.448338 1.340958 2.495719 3.770968 4.177958 15 H 3.459259 2.138426 2.786935 4.226919 4.879571 16 H 2.705390 2.134922 3.493621 4.643162 4.823927 17 S 3.040596 3.136758 2.786872 2.388196 2.774420 18 O 4.094718 4.421156 3.911803 3.037618 3.155772 19 O 2.090670 2.524585 2.920808 2.950009 2.984400 6 7 8 9 10 6 C 0.000000 7 H 2.151801 0.000000 8 H 3.426905 4.938057 0.000000 9 H 2.175553 4.297646 2.490311 0.000000 10 H 1.086631 2.513364 4.303543 2.478134 0.000000 11 C 4.224017 4.662315 2.664241 4.548493 5.306682 12 H 4.921477 4.949610 3.743678 5.526229 5.995379 13 H 4.879542 5.605717 2.476358 4.737133 5.938089 14 C 3.647603 2.678411 4.666941 5.259521 4.521208 15 H 4.568823 3.756829 4.957323 5.948913 5.501271 16 H 4.002966 2.492074 5.610151 5.880430 4.691076 17 S 3.090350 3.703040 2.841517 3.411074 3.832749 18 O 3.721418 4.746909 3.147907 3.341404 4.210761 19 O 2.590289 2.438154 3.768877 3.809205 3.251707 11 12 13 14 15 11 C 0.000000 12 H 1.079671 0.000000 13 H 1.079432 1.799529 0.000000 14 C 2.972147 2.740953 4.050693 0.000000 15 H 2.744065 2.140952 3.768538 1.080560 0.000000 16 H 4.052633 3.769250 5.131395 1.080824 1.802529 17 S 3.667248 4.418384 4.050326 4.236274 4.821849 18 O 4.746442 5.615758 4.891598 5.603929 6.203649 19 O 3.993007 4.527324 4.686115 3.458988 4.253391 16 17 18 19 16 H 0.000000 17 S 4.877918 0.000000 18 O 6.229863 1.425309 0.000000 19 O 3.839679 1.445114 2.593283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5380284 0.9281930 0.8522224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6138441628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = 0.430682167666E-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=8.15D-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 -0.004965466 -0.001981521 0.004833921 2 6 -0.000834899 -0.000563832 0.001173149 3 6 -0.000549385 -0.000403912 0.000859995 4 6 -0.003121165 0.000330499 0.004450851 5 6 0.000101136 0.000307879 0.000461674 6 6 -0.000433074 -0.000465767 0.000315700 7 1 -0.000567092 -0.000213624 0.000505897 8 1 -0.000275074 0.000041970 0.000335594 9 1 0.000151389 -0.000041713 -0.000161670 10 1 0.000186946 0.000064504 -0.000117414 11 6 0.000208078 -0.000199360 -0.000502361 12 1 0.000110421 0.000000604 -0.000173450 13 1 -0.000011299 -0.000018567 -0.000011343 14 6 0.000040815 0.000529052 -0.000552223 15 1 0.000157937 0.000085776 -0.000255678 16 1 -0.000069176 0.000045612 0.000028049 17 16 0.004606576 -0.000631700 -0.004815296 18 8 0.000795059 0.001178529 -0.000127062 19 8 0.004468273 0.001935572 -0.006248331 ------------------------------------------------------------------- Cartesian Forces: Max 0.006248331 RMS 0.001861958 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 = 0.000003326 at pt 67 Maximum DWI gradient std dev = 0.014760227 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 = 0.90922 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803824 -1.583474 0.145550 2 6 0 -1.619982 -0.380830 -0.148297 3 6 0 -1.109783 0.911213 0.386173 4 6 0 0.109925 0.827281 1.215562 5 6 0 0.520883 -0.360464 1.752662 6 6 0 0.058699 -1.605407 1.201946 7 1 0 -1.015506 -2.477963 -0.441478 8 1 0 0.534151 1.773051 1.558217 9 1 0 1.287776 -0.393684 2.529225 10 1 0 0.505190 -2.530647 1.556809 11 6 0 -1.725936 2.086947 0.187866 12 1 0 -2.635379 2.196612 -0.383759 13 1 0 -1.369024 3.021630 0.593130 14 6 0 -2.782565 -0.505141 -0.805441 15 1 0 -3.449027 0.321042 -1.006838 16 1 0 -3.149533 -1.446968 -1.188157 17 16 0 1.368111 0.368893 -0.796003 18 8 0 2.714593 0.499614 -0.351141 19 8 0 0.652335 -0.808616 -1.213399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482839 0.000000 3 C 2.524871 1.488400 0.000000 4 C 2.791344 2.512413 1.477368 0.000000 5 C 2.415246 2.863103 2.478614 1.366786 0.000000 6 C 1.363965 2.478046 2.892094 2.433265 1.437631 7 H 1.090652 2.202115 3.490044 3.864843 3.414460 8 H 3.879700 3.491659 2.195216 1.091724 2.142399 9 H 3.387078 3.952764 3.470406 2.145647 1.091915 10 H 2.145299 3.470656 3.978055 3.398289 2.179059 11 C 3.784715 2.492821 1.342133 2.452203 3.672411 12 H 4.233652 2.780231 2.138338 3.459709 4.589654 13 H 4.661198 3.491337 2.136328 2.718433 4.044110 14 C 2.445936 1.341228 2.494835 3.771776 4.180621 15 H 3.457206 2.138954 2.785829 4.226284 4.882569 16 H 2.701806 2.134827 3.492866 4.644796 4.827096 17 S 3.068479 3.148063 2.798502 2.416515 2.783065 18 O 4.118886 4.427738 3.916491 3.057159 3.158811 19 O 2.137183 2.545755 2.936240 2.978291 3.002606 6 7 8 9 10 6 C 0.000000 7 H 2.148513 0.000000 8 H 3.430301 4.946851 0.000000 9 H 2.177286 4.298185 2.491094 0.000000 10 H 1.086900 2.511661 4.303796 2.474802 0.000000 11 C 4.224542 4.662530 2.661651 4.551698 5.307928 12 H 4.922180 4.947623 3.741202 5.530484 5.997996 13 H 4.880422 5.607220 2.472330 4.740403 5.938783 14 C 3.648694 2.673386 4.666652 5.263088 4.526835 15 H 4.571003 3.751811 4.955153 5.954148 5.508198 16 H 4.003803 2.484864 5.610759 5.883710 4.697466 17 S 3.099068 3.729866 2.865223 3.412495 3.832452 18 O 3.727863 4.773653 3.165694 3.336210 4.207638 19 O 2.611738 2.482796 3.789568 3.818794 3.265134 11 12 13 14 15 11 C 0.000000 12 H 1.079754 0.000000 13 H 1.079472 1.799617 0.000000 14 C 2.970192 2.738420 4.048730 0.000000 15 H 2.741309 2.137291 3.765566 1.080421 0.000000 16 H 4.050755 3.766575 5.129480 1.080822 1.802342 17 S 3.673259 4.420230 4.056922 4.241713 4.821987 18 O 4.746415 5.612759 4.891640 5.606663 6.200971 19 O 4.000500 4.530867 4.692571 3.472328 4.259104 16 17 18 19 16 H 0.000000 17 S 4.884694 0.000000 18 O 6.235202 1.424081 0.000000 19 O 3.855169 1.439819 2.589954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5302625 0.9228777 0.8496343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1781073325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = 0.313930293783E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005051302 -0.001920449 0.005061244 2 6 -0.001089338 -0.000605391 0.001460768 3 6 -0.000758977 -0.000478259 0.001147334 4 6 -0.003308753 0.000211756 0.004654170 5 6 0.000107104 0.000233133 0.000525693 6 6 -0.000427950 -0.000444051 0.000413488 7 1 -0.000628504 -0.000219554 0.000587833 8 1 -0.000325426 0.000034398 0.000394455 9 1 0.000150254 -0.000038416 -0.000144614 10 1 0.000170045 0.000051326 -0.000102339 11 6 0.000230521 -0.000233312 -0.000626238 12 1 0.000131672 -0.000000738 -0.000205923 13 1 -0.000007957 -0.000019420 -0.000028382 14 6 0.000020554 0.000625197 -0.000682314 15 1 0.000182778 0.000100072 -0.000291464 16 1 -0.000076975 0.000058485 0.000011934 17 16 0.005137531 -0.000614417 -0.005325086 18 8 0.000973078 0.001394080 -0.000073564 19 8 0.004571643 0.001865559 -0.006776994 ------------------------------------------------------------------- Cartesian Forces: Max 0.006776994 RMS 0.001987687 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 = 0.000002196 at pt 45 Maximum DWI gradient std dev = 0.010087610 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 = 1.21233 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820458 -1.589769 0.162927 2 6 0 -1.623753 -0.382793 -0.143017 3 6 0 -1.112636 0.909451 0.390343 4 6 0 0.098860 0.827460 1.231390 5 6 0 0.521265 -0.359112 1.754483 6 6 0 0.056915 -1.607137 1.202963 7 1 0 -1.040202 -2.486287 -0.418007 8 1 0 0.521044 1.774103 1.574051 9 1 0 1.294422 -0.395288 2.524580 10 1 0 0.512248 -2.529950 1.553608 11 6 0 -1.725151 2.086191 0.185617 12 1 0 -2.630396 2.196619 -0.392614 13 1 0 -1.369160 3.020973 0.591549 14 6 0 -2.782622 -0.502995 -0.807948 15 1 0 -3.442338 0.326052 -1.018997 16 1 0 -3.152583 -1.444614 -1.188265 17 16 0 1.374637 0.367980 -0.802936 18 8 0 2.717224 0.503309 -0.351251 19 8 0 0.663898 -0.803771 -1.230548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481782 0.000000 3 C 2.526498 1.488493 0.000000 4 C 2.798170 2.514181 1.477094 0.000000 5 C 2.418220 2.863944 2.477855 1.363820 0.000000 6 C 1.360793 2.476959 2.891612 2.435124 1.441306 7 H 1.090650 2.200191 3.491378 3.872841 3.418007 8 H 3.886712 3.492947 2.194925 1.091690 2.140831 9 H 3.387759 3.953730 3.471490 2.144020 1.091847 10 H 2.143370 3.471501 3.977802 3.398075 2.180131 11 C 3.785719 2.492823 1.342313 2.450523 3.672497 12 H 4.233348 2.780107 2.138555 3.458442 4.590724 13 H 4.663018 3.491422 2.136541 2.715875 4.043648 14 C 2.444129 1.341476 2.493944 3.772526 4.183590 15 H 3.455658 2.139405 2.784620 4.225605 4.885877 16 H 2.699185 2.134789 3.492135 4.646389 4.830656 17 S 3.095822 3.160616 2.811340 2.444833 2.792364 18 O 4.142529 4.435383 3.922084 3.076630 3.162296 19 O 2.182402 2.567741 2.952710 3.006879 3.021337 6 7 8 9 10 6 C 0.000000 7 H 2.145720 0.000000 8 H 3.433061 4.955472 0.000000 9 H 2.178686 4.299019 2.491561 0.000000 10 H 1.087135 2.509835 4.304110 2.472118 0.000000 11 C 4.225095 4.662733 2.659048 4.554811 5.309059 12 H 4.923014 4.945601 3.738698 5.534636 6.000370 13 H 4.881282 5.608683 2.468372 4.743639 5.939528 14 C 3.650461 2.668620 4.666187 5.266843 4.532291 15 H 4.573740 3.747092 4.952691 5.959376 5.514870 16 H 4.005653 2.478010 5.611244 5.887457 4.703913 17 S 3.108232 3.758518 2.890652 3.414876 3.833407 18 O 3.734542 4.802123 3.185108 3.332003 4.206075 19 O 2.633591 2.528842 3.812035 3.829544 3.279362 11 12 13 14 15 11 C 0.000000 12 H 1.079821 0.000000 13 H 1.079503 1.799681 0.000000 14 C 2.968047 2.735615 4.046581 0.000000 15 H 2.738233 2.133220 3.762250 1.080317 0.000000 16 H 4.048666 3.763551 5.127358 1.080814 1.802184 17 S 3.679425 4.421829 4.063419 4.247520 4.822000 18 O 4.746413 5.609460 4.891424 5.609771 6.198186 19 O 4.008112 4.533966 4.699151 3.485336 4.264086 16 17 18 19 16 H 0.000000 17 S 4.891799 0.000000 18 O 6.240963 1.422980 0.000000 19 O 3.870142 1.435619 2.588004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5223576 0.9173454 0.8469416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7293168956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = 0.193585319994E-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=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004846600 -0.001744851 0.004989051 2 6 -0.001289729 -0.000610827 0.001665416 3 6 -0.000935925 -0.000519515 0.001377247 4 6 -0.003293870 0.000081285 0.004570208 5 6 0.000101930 0.000139725 0.000560089 6 6 -0.000407768 -0.000402765 0.000496239 7 1 -0.000645290 -0.000206916 0.000631060 8 1 -0.000352941 0.000022293 0.000424771 9 1 0.000138827 -0.000033487 -0.000123308 10 1 0.000142555 0.000038032 -0.000082801 11 6 0.000246069 -0.000255900 -0.000712998 12 1 0.000144745 -0.000003486 -0.000223811 13 1 -0.000001741 -0.000018298 -0.000047204 14 6 0.000011791 0.000679547 -0.000770558 15 1 0.000196626 0.000105828 -0.000305694 16 1 -0.000076423 0.000068268 -0.000009381 17 16 0.005372734 -0.000593133 -0.005527459 18 8 0.001070856 0.001531799 -0.000022230 19 8 0.004424155 0.001722400 -0.006888637 ------------------------------------------------------------------- Cartesian Forces: Max 0.006888637 RMS 0.002001496 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= -0.0004014349 Current lowest Hessian eigenvalue = 0.0000626666 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001367 at pt 45 Maximum DWI gradient std dev = 0.007780225 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 1.51546 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836440 -1.595420 0.179902 2 6 0 -1.628164 -0.384783 -0.137072 3 6 0 -1.116042 0.907554 0.395264 4 6 0 0.087858 0.827322 1.246815 5 6 0 0.521630 -0.358231 1.756436 6 6 0 0.055288 -1.608692 1.204405 7 1 0 -1.065652 -2.494607 -0.393259 8 1 0 0.506982 1.774744 1.590961 9 1 0 1.300471 -0.396713 2.520574 10 1 0 0.518121 -2.529518 1.551063 11 6 0 -1.724307 2.085378 0.183105 12 1 0 -2.625021 2.196536 -0.402125 13 1 0 -1.369011 3.020376 0.589209 14 6 0 -2.782689 -0.500705 -0.810728 15 1 0 -3.435256 0.331321 -1.031654 16 1 0 -3.155529 -1.441900 -1.189239 17 16 0 1.381454 0.367114 -0.810080 18 8 0 2.720053 0.507330 -0.351244 19 8 0 0.675046 -0.799319 -1.247917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480858 0.000000 3 C 2.527734 1.488551 0.000000 4 C 2.803981 2.515764 1.476804 0.000000 5 C 2.420837 2.864906 2.477291 1.361399 0.000000 6 C 1.358294 2.476191 2.891058 2.436600 1.444252 7 H 1.090683 2.198502 3.492708 3.880160 3.421221 8 H 3.892798 3.494066 2.194519 1.091655 2.139434 9 H 3.388515 3.954760 3.472404 2.142697 1.091779 10 H 2.141835 3.472208 3.977415 3.397950 2.180981 11 C 3.786369 2.492679 1.342485 2.449107 3.672986 12 H 4.232814 2.779782 2.138767 3.457378 4.592127 13 H 4.664411 3.491382 2.136732 2.713743 4.043751 14 C 2.442873 1.341707 2.493054 3.773218 4.186782 15 H 3.454569 2.139781 2.783324 4.224899 4.889363 16 H 2.697459 2.134806 3.491431 4.647933 4.834546 17 S 3.122604 3.174285 2.825316 2.473054 2.802218 18 O 4.165612 4.443954 3.928496 3.095907 3.166161 19 O 2.226440 2.590482 2.970094 3.035530 3.040433 6 7 8 9 10 6 C 0.000000 7 H 2.143335 0.000000 8 H 3.435271 4.963634 0.000000 9 H 2.179833 4.300014 2.491792 0.000000 10 H 1.087340 2.507976 4.304461 2.469996 0.000000 11 C 4.225655 4.662862 2.656540 4.557830 5.310090 12 H 4.923896 4.943535 3.736274 5.538646 6.002489 13 H 4.882147 5.610018 2.464641 4.746873 5.940349 14 C 3.652739 2.664233 4.665587 5.270728 4.537563 15 H 4.576845 3.742785 4.950032 5.964517 5.521233 16 H 4.008328 2.471711 5.611621 5.891609 4.710400 17 S 3.117799 3.788339 2.917382 3.418076 3.835468 18 O 3.741466 4.831663 3.205649 3.328641 4.205916 19 O 2.655761 2.575747 3.835788 3.841194 3.294314 11 12 13 14 15 11 C 0.000000 12 H 1.079878 0.000000 13 H 1.079526 1.799727 0.000000 14 C 2.965754 2.732568 4.044294 0.000000 15 H 2.734904 2.128806 3.758667 1.080241 0.000000 16 H 4.046407 3.760214 5.125078 1.080800 1.802053 17 S 3.685728 4.423240 4.069750 4.253609 4.821936 18 O 4.746378 5.605875 4.890838 5.613148 6.195303 19 O 4.015744 4.536624 4.705664 3.498033 4.268455 16 17 18 19 16 H 0.000000 17 S 4.899031 0.000000 18 O 6.246935 1.421985 0.000000 19 O 3.884541 1.432229 2.587162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5143945 0.9116513 0.8441707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2727756999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = 0.749408816603E-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=1.68D-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 -0.004510309 -0.001534132 0.004760753 2 6 -0.001428501 -0.000592368 0.001789453 3 6 -0.001068474 -0.000531964 0.001537367 4 6 -0.003158634 -0.000037533 0.004329807 5 6 0.000084304 0.000055175 0.000570645 6 6 -0.000395131 -0.000359932 0.000556897 7 1 -0.000629954 -0.000183564 0.000642048 8 1 -0.000360672 0.000009032 0.000431126 9 1 0.000123786 -0.000028655 -0.000103443 10 1 0.000113540 0.000026516 -0.000063786 11 6 0.000257772 -0.000268253 -0.000760562 12 1 0.000150567 -0.000006937 -0.000228777 13 1 0.000006319 -0.000016184 -0.000064868 14 6 0.000015383 0.000695007 -0.000817345 15 1 0.000201231 0.000104722 -0.000303343 16 1 -0.000069440 0.000074055 -0.000031430 17 16 0.005400076 -0.000578232 -0.005522315 18 8 0.001102067 0.001603270 0.000017757 19 8 0.004166069 0.001569975 -0.006739984 ------------------------------------------------------------------- Cartesian Forces: Max 0.006739984 RMS 0.001949948 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 = 0.000000810 at pt 45 Maximum DWI gradient std dev = 0.006320495 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.81861 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851839 -1.600504 0.196535 2 6 0 -1.633145 -0.386777 -0.130538 3 6 0 -1.119956 0.905555 0.400854 4 6 0 0.076970 0.826876 1.261824 5 6 0 0.521935 -0.357732 1.758493 6 6 0 0.053708 -1.610118 1.206214 7 1 0 -1.091399 -2.502717 -0.367672 8 1 0 0.492301 1.774982 1.608561 9 1 0 1.306008 -0.398005 2.517072 10 1 0 0.522946 -2.529325 1.549097 11 6 0 -1.723395 2.084518 0.180383 12 1 0 -2.619351 2.196343 -0.412070 13 1 0 -1.368508 3.019856 0.586102 14 6 0 -2.782734 -0.498330 -0.813731 15 1 0 -3.427891 0.336712 -1.044561 16 1 0 -3.158225 -1.438903 -1.191113 17 16 0 1.388515 0.366261 -0.817409 18 8 0 2.723019 0.511641 -0.351147 19 8 0 0.685877 -0.795137 -1.265429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480051 0.000000 3 C 2.528629 1.488577 0.000000 4 C 2.808861 2.517164 1.476513 0.000000 5 C 2.423108 2.865946 2.476870 1.359401 0.000000 6 C 1.356305 2.475671 2.890450 2.437739 1.446623 7 H 1.090737 2.197027 3.493962 3.886713 3.424089 8 H 3.898005 3.495023 2.194045 1.091619 2.138183 9 H 3.389277 3.955828 3.473175 2.141615 1.091711 10 H 2.140600 3.472811 3.976932 3.397868 2.181665 11 C 3.786722 2.492411 1.342647 2.447957 3.673761 12 H 4.232086 2.779275 2.138963 3.456516 4.593726 13 H 4.665452 3.491239 2.136906 2.712042 4.044302 14 C 2.442085 1.341921 2.492175 3.773858 4.190100 15 H 3.453863 2.140091 2.781972 4.224183 4.892902 16 H 2.696497 2.134868 3.490757 4.649424 4.838665 17 S 3.148878 3.188932 2.840323 2.501105 2.812543 18 O 4.188165 4.453312 3.935624 3.114904 3.170356 19 O 2.269477 2.613923 2.988291 3.064099 3.059788 6 7 8 9 10 6 C 0.000000 7 H 2.141290 0.000000 8 H 3.437026 4.971148 0.000000 9 H 2.180783 4.301060 2.491863 0.000000 10 H 1.087518 2.506157 4.304827 2.468336 0.000000 11 C 4.226199 4.662887 2.654207 4.560736 5.311024 12 H 4.924757 4.941435 3.734015 5.542468 6.004344 13 H 4.883022 5.611176 2.461249 4.750100 5.941244 14 C 3.655360 2.660291 4.664901 5.274667 4.542622 15 H 4.580139 3.738948 4.947280 5.969492 5.527237 16 H 4.011609 2.466074 5.611913 5.896056 4.716863 17 S 3.127752 3.818805 2.945000 3.421939 3.838487 18 O 3.748660 4.861730 3.226854 3.325966 4.206985 19 O 2.678218 2.623072 3.860414 3.853516 3.309911 11 12 13 14 15 11 C 0.000000 12 H 1.079927 0.000000 13 H 1.079542 1.799758 0.000000 14 C 2.963371 2.729339 4.041930 0.000000 15 H 2.731413 2.124149 3.754914 1.080188 0.000000 16 H 4.044037 3.756636 5.122706 1.080782 1.801946 17 S 3.692152 4.424533 4.075855 4.259912 4.821850 18 O 4.746269 5.602039 4.889803 5.616702 6.192343 19 O 4.023354 4.538910 4.711989 3.510468 4.272347 16 17 18 19 16 H 0.000000 17 S 4.906233 0.000000 18 O 6.252935 1.421068 0.000000 19 O 3.898343 1.429429 2.587185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5064267 0.9058421 0.8413386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8122874831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.389931921063E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.17D-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 -0.004132271 -0.001328297 0.004459461 2 6 -0.001508953 -0.000559408 0.001843471 3 6 -0.001154084 -0.000521522 0.001628162 4 6 -0.002957834 -0.000132948 0.004012875 5 6 0.000054732 -0.000011728 0.000563936 6 6 -0.000398076 -0.000322134 0.000597810 7 1 -0.000594781 -0.000156165 0.000629398 8 1 -0.000353427 -0.000003221 0.000420010 9 1 0.000108133 -0.000024565 -0.000086968 10 1 0.000086678 0.000017352 -0.000047107 11 6 0.000266482 -0.000272031 -0.000770819 12 1 0.000150573 -0.000010305 -0.000223533 13 1 0.000015004 -0.000013950 -0.000079038 14 6 0.000028058 0.000677288 -0.000826464 15 1 0.000198824 0.000098608 -0.000289796 16 1 -0.000058524 0.000075727 -0.000050561 17 16 0.005288972 -0.000562234 -0.005381438 18 8 0.001086228 0.001621167 0.000045007 19 8 0.003874267 0.001428366 -0.006444405 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444405 RMS 0.001862048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005505136 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 2.12177 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866744 -1.605109 0.212880 2 6 0 -1.638620 -0.388758 -0.123501 3 6 0 -1.124321 0.903487 0.407017 4 6 0 0.066235 0.826153 1.276413 5 6 0 0.522133 -0.357540 1.760634 6 6 0 0.052071 -1.611455 1.208354 7 1 0 -1.117113 -2.510490 -0.341598 8 1 0 0.477292 1.774842 1.626523 9 1 0 1.311095 -0.399205 2.513953 10 1 0 0.526831 -2.529340 1.547652 11 6 0 -1.722409 2.083624 0.177523 12 1 0 -2.613474 2.196038 -0.422230 13 1 0 -1.367604 3.019413 0.582294 14 6 0 -2.782735 -0.495937 -0.816894 15 1 0 -3.420339 0.342092 -1.057523 16 1 0 -3.160567 -1.435725 -1.193830 17 16 0 1.395786 0.365408 -0.824899 18 8 0 2.726072 0.516198 -0.350980 19 8 0 0.696494 -0.791137 -1.283045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479343 0.000000 3 C 2.529247 1.488574 0.000000 4 C 2.812933 2.518393 1.476230 0.000000 5 C 2.425067 2.867018 2.476546 1.357734 0.000000 6 C 1.354707 2.475331 2.889806 2.438600 1.448542 7 H 1.090800 2.195741 3.495099 3.892487 3.426616 8 H 3.902421 3.495831 2.193540 1.091584 2.137066 9 H 3.390004 3.956904 3.473822 2.140720 1.091644 10 H 2.139596 3.473330 3.976387 3.397802 2.182223 11 C 3.786841 2.492049 1.342795 2.447048 3.674710 12 H 4.231212 2.778624 2.139139 3.455838 4.595398 13 H 4.666212 3.491022 2.137066 2.710736 4.045171 14 C 2.441663 1.342118 2.491322 3.774452 4.193442 15 H 3.453456 2.140341 2.780601 4.223478 4.896383 16 H 2.696136 2.134963 3.490118 4.650854 4.842893 17 S 3.174738 3.204426 2.856236 2.528933 2.823279 18 O 4.210251 4.463321 3.943359 3.133562 3.174852 19 O 2.311721 2.638031 3.007229 3.092520 3.079349 6 7 8 9 10 6 C 0.000000 7 H 2.139534 0.000000 8 H 3.438413 4.977921 0.000000 9 H 2.181578 4.302080 2.491834 0.000000 10 H 1.087673 2.504430 4.305190 2.467040 0.000000 11 C 4.226701 4.662805 2.652100 4.563496 5.311852 12 H 4.925540 4.939332 3.731974 5.546052 6.005926 13 H 4.883889 5.612143 2.458255 4.753282 5.942177 14 C 3.658160 2.656808 4.664172 5.278574 4.547420 15 H 4.583467 3.735588 4.944532 5.974230 5.532830 16 H 4.015273 2.461123 5.612143 5.900660 4.723200 17 S 3.138100 3.849549 2.973147 3.426330 3.842349 18 O 3.756157 4.891932 3.248341 3.323848 4.209130 19 O 2.700976 2.670519 3.885599 3.866334 3.326107 11 12 13 14 15 11 C 0.000000 12 H 1.079971 0.000000 13 H 1.079550 1.799780 0.000000 14 C 2.960961 2.726011 4.039555 0.000000 15 H 2.727863 2.119374 3.751102 1.080154 0.000000 16 H 4.041624 3.752916 5.120311 1.080759 1.801858 17 S 3.698683 4.425778 4.081699 4.266382 4.821796 18 O 4.746065 5.598008 4.888280 5.620361 6.189336 19 O 4.030955 4.540936 4.718080 3.522708 4.275906 16 17 18 19 16 H 0.000000 17 S 4.913302 0.000000 18 O 6.258828 1.420211 0.000000 19 O 3.911569 1.427061 2.587868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4984857 0.8999536 0.8384534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3502504598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo IRC PM6.chk" B after Tr= -0.000205 -0.000028 0.000112 Rot= 1.000000 0.000068 0.000052 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146614389280E-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=2.90D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003757690 -0.001143805 0.004130964 2 6 -0.001539394 -0.000518564 0.001840659 3 6 -0.001196182 -0.000494617 0.001657333 4 6 -0.002725897 -0.000202234 0.003665522 5 6 0.000015052 -0.000060586 0.000546088 6 6 -0.000417074 -0.000290612 0.000624118 7 1 -0.000549372 -0.000128968 0.000601242 8 1 -0.000335963 -0.000013374 0.000397447 9 1 0.000092918 -0.000021273 -0.000073831 10 1 0.000062852 0.000010373 -0.000032810 11 6 0.000271616 -0.000269021 -0.000748321 12 1 0.000146246 -0.000012999 -0.000210946 13 1 0.000023206 -0.000012179 -0.000088369 14 6 0.000044850 0.000633767 -0.000803606 15 1 0.000191539 0.000089145 -0.000269619 16 1 -0.000046054 0.000073740 -0.000064511 17 16 0.005089778 -0.000537207 -0.005155849 18 8 0.001041097 0.001597369 0.000061420 19 8 0.003588472 0.001301044 -0.006076933 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076933 RMS 0.001755418 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 = 0.005155836 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 2.42494 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881246 -1.609316 0.228984 2 6 0 -1.644513 -0.390715 -0.116049 3 6 0 -1.129068 0.901385 0.413643 4 6 0 0.055686 0.825194 1.290576 5 6 0 0.522171 -0.357595 1.762846 6 6 0 0.050276 -1.612735 1.210806 7 1 0 -1.142581 -2.517859 -0.315297 8 1 0 0.462195 1.774358 1.644579 9 1 0 1.315763 -0.400343 2.511130 10 1 0 0.529839 -2.529535 1.546700 11 6 0 -1.721350 2.082706 0.174602 12 1 0 -2.607475 2.195636 -0.432401 13 1 0 -1.366281 3.019033 0.577906 14 6 0 -2.782682 -0.493590 -0.820145 15 1 0 -3.412685 0.347340 -1.070389 16 1 0 -3.162501 -1.432478 -1.197254 17 16 0 1.403236 0.364560 -0.832529 18 8 0 2.729182 0.520958 -0.350762 19 8 0 0.707005 -0.787259 -1.300763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478720 0.000000 3 C 2.529651 1.488550 0.000000 4 C 2.816320 2.519466 1.475960 0.000000 5 C 2.426751 2.868077 2.476281 1.356332 0.000000 6 C 1.353410 2.475113 2.889137 2.439239 1.450107 7 H 1.090865 2.194624 3.496107 3.897522 3.428822 8 H 3.906148 3.496508 2.193035 1.091549 2.136072 9 H 3.390672 3.957954 3.474355 2.139973 1.091578 10 H 2.138771 3.473772 3.975801 3.397738 2.182682 11 C 3.786788 2.491625 1.342930 2.446343 3.675728 12 H 4.230243 2.777874 2.139291 3.455313 4.597040 13 H 4.666757 3.490754 2.137214 2.709764 4.046226 14 C 2.441511 1.342298 2.490508 3.775006 4.196712 15 H 3.453267 2.140542 2.779250 4.222807 4.899719 16 H 2.696210 2.135079 3.489521 4.652216 4.847100 17 S 3.200290 3.220645 2.872923 2.556491 2.834388 18 O 4.231946 4.473863 3.951598 3.151846 3.179637 19 O 2.353391 2.662787 3.026858 3.120779 3.099109 6 7 8 9 10 6 C 0.000000 7 H 2.138024 0.000000 8 H 3.439510 4.983929 0.000000 9 H 2.182245 4.303024 2.491749 0.000000 10 H 1.087809 2.502830 4.305537 2.466021 0.000000 11 C 4.227134 4.662636 2.650242 4.566065 5.312558 12 H 4.926201 4.937273 3.730173 5.549349 6.007230 13 H 4.884717 5.612933 2.455674 4.756348 5.943100 14 C 3.660997 2.653765 4.663441 5.282361 4.551903 15 H 4.586703 3.732680 4.941875 5.978673 5.537965 16 H 4.019102 2.456822 5.612329 5.905274 4.729291 17 S 3.148874 3.880341 3.001524 3.431149 3.846990 18 O 3.763997 4.922013 3.269805 3.322194 4.212241 19 O 2.724093 2.717920 3.911119 3.879538 3.342897 11 12 13 14 15 11 C 0.000000 12 H 1.080010 0.000000 13 H 1.079553 1.799795 0.000000 14 C 2.958589 2.722679 4.037234 0.000000 15 H 2.724356 2.114614 3.747344 1.080134 0.000000 16 H 4.039236 3.749169 5.117963 1.080733 1.801788 17 S 3.705318 4.427047 4.087270 4.272994 4.821822 18 O 4.745767 5.593846 4.886269 5.624080 6.186319 19 O 4.038603 4.542851 4.723957 3.534848 4.279280 16 17 18 19 16 H 0.000000 17 S 4.920195 0.000000 18 O 6.264534 1.419399 0.000000 19 O 3.924296 1.425015 2.589040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4905886 0.8940108 0.8355162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8879503560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.247171977890E-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 -0.003406252 -0.000984723 0.003799520 2 6 -0.001529641 -0.000474241 0.001793941 3 6 -0.001201195 -0.000457257 0.001635793 4 6 -0.002483675 -0.000247583 0.003313192 5 6 -0.000032069 -0.000094287 0.000522538 6 6 -0.000449165 -0.000264706 0.000641183 7 1 -0.000500212 -0.000104171 0.000564061 8 1 -0.000312176 -0.000021092 0.000368079 9 1 0.000078392 -0.000018717 -0.000063218 10 1 0.000041866 0.000005137 -0.000020298 11 6 0.000271904 -0.000260935 -0.000699159 12 1 0.000138843 -0.000014720 -0.000193550 13 1 0.000030100 -0.000011124 -0.000092475 14 6 0.000060800 0.000572313 -0.000755273 15 1 0.000181111 0.000077705 -0.000246129 16 1 -0.000033921 0.000068884 -0.000072423 17 16 0.004837937 -0.000499502 -0.004881537 18 8 0.000979997 0.001542333 0.000069785 19 8 0.003327357 0.001186686 -0.005684029 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684029 RMS 0.001640729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005106152 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 = 2.72811 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895431 -1.613196 0.244882 2 6 0 -1.650752 -0.392636 -0.108269 3 6 0 -1.134127 0.899275 0.420624 4 6 0 0.045348 0.824038 1.304304 5 6 0 0.521998 -0.357848 1.765127 6 6 0 0.048227 -1.613980 1.213570 7 1 0 -1.167678 -2.524801 -0.288958 8 1 0 0.447207 1.773566 1.662507 9 1 0 1.320011 -0.401447 2.508550 10 1 0 0.531993 -2.529886 1.546248 11 6 0 -1.720229 2.081775 0.171706 12 1 0 -2.601431 2.195165 -0.442398 13 1 0 -1.364552 3.018689 0.573101 14 6 0 -2.782578 -0.491351 -0.823409 15 1 0 -3.405005 0.352354 -1.083050 16 1 0 -3.164021 -1.429275 -1.201201 17 16 0 1.410842 0.363733 -0.840282 18 8 0 2.732328 0.525875 -0.350507 19 8 0 0.717520 -0.783464 -1.318603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478171 0.000000 3 C 2.529895 1.488510 0.000000 4 C 2.819140 2.520400 1.475708 0.000000 5 C 2.428198 2.869088 2.476044 1.355141 0.000000 6 C 1.352350 2.474969 2.888456 2.439708 1.451393 7 H 1.090929 2.193658 3.496988 3.901876 3.430736 8 H 3.909283 3.497072 2.192551 1.091514 2.135193 9 H 3.391270 3.958946 3.474781 2.139343 1.091514 10 H 2.138087 3.474139 3.975189 3.397671 2.183061 11 C 3.786615 2.491169 1.343050 2.445801 3.676728 12 H 4.229231 2.777075 2.139420 3.454909 4.598570 13 H 4.667136 3.490461 2.137349 2.709053 4.047345 14 C 2.441537 1.342460 2.489748 3.775523 4.199829 15 H 3.453223 2.140704 2.777957 4.222189 4.902841 16 H 2.696569 2.135206 3.488973 4.653497 4.851164 17 S 3.225635 3.237483 2.890252 2.583738 2.845853 18 O 4.253321 4.484833 3.960245 3.169725 3.184719 19 O 2.394692 2.688191 3.047149 3.148892 3.119097 6 7 8 9 10 6 C 0.000000 7 H 2.136729 0.000000 8 H 3.440378 4.989191 0.000000 9 H 2.182806 4.303867 2.491637 0.000000 10 H 1.087928 2.501377 4.305857 2.465208 0.000000 11 C 4.227472 4.662409 2.648634 4.568401 5.313124 12 H 4.926713 4.935308 3.728615 5.552314 6.008258 13 H 4.885465 5.613571 2.453489 4.759219 5.943954 14 C 3.663746 2.651124 4.662740 5.285950 4.556016 15 H 4.589744 3.730179 4.939379 5.982774 5.542605 16 H 4.022907 2.453111 5.612486 5.909757 4.735013 17 S 3.160123 3.911055 3.029881 3.436339 3.852393 18 O 3.772229 4.951813 3.291008 3.320959 4.216258 19 O 2.747655 2.765211 3.936812 3.893074 3.360325 11 12 13 14 15 11 C 0.000000 12 H 1.080045 0.000000 13 H 1.079552 1.799806 0.000000 14 C 2.956318 2.719439 4.035024 0.000000 15 H 2.720988 2.110004 3.743745 1.080124 0.000000 16 H 4.036940 3.745511 5.115723 1.080708 1.801732 17 S 3.712061 4.428407 4.092586 4.279746 4.821976 18 O 4.745397 5.589629 4.883809 5.627838 6.183331 19 O 4.046386 4.544821 4.729687 3.547003 4.282614 16 17 18 19 16 H 0.000000 17 S 4.926918 0.000000 18 O 6.270026 1.418623 0.000000 19 O 3.936651 1.423217 2.590565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4827434 0.8880288 0.8325225 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4258662936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.340429012016E-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 -0.003084457 -0.000849555 0.003477387 2 6 -0.001489190 -0.000429324 0.001714925 3 6 -0.001176564 -0.000414506 0.001575150 4 6 -0.002243311 -0.000273248 0.002969481 5 6 -0.000083659 -0.000116498 0.000497754 6 6 -0.000490156 -0.000243437 0.000653481 7 1 -0.000451199 -0.000082576 0.000522441 8 1 -0.000284921 -0.000026440 0.000335153 9 1 0.000064572 -0.000016767 -0.000054215 10 1 0.000023261 0.000001163 -0.000008904 11 6 0.000265996 -0.000249299 -0.000630025 12 1 0.000129300 -0.000015437 -0.000173361 13 1 0.000035184 -0.000010771 -0.000091732 14 6 0.000071981 0.000500427 -0.000688034 15 1 0.000168788 0.000065381 -0.000221480 16 1 -0.000023403 0.000062058 -0.000074548 17 16 0.004558119 -0.000449441 -0.004583567 18 8 0.000911940 0.001464989 0.000072763 19 8 0.003097719 0.001083281 -0.005292667 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292667 RMS 0.001524497 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 = 0.005223963 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 3.03129 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909367 -1.616804 0.260597 2 6 0 -1.657269 -0.394513 -0.100246 3 6 0 -1.139430 0.897180 0.427850 4 6 0 0.035248 0.822723 1.317577 5 6 0 0.521560 -0.358266 1.767485 6 6 0 0.045838 -1.615212 1.216664 7 1 0 -1.192332 -2.531314 -0.262715 8 1 0 0.432494 1.772506 1.680117 9 1 0 1.323814 -0.402539 2.506196 10 1 0 0.533274 -2.530381 1.546342 11 6 0 -1.719065 2.080836 0.168919 12 1 0 -2.595421 2.194654 -0.452058 13 1 0 -1.362455 3.018353 0.568062 14 6 0 -2.782439 -0.489271 -0.826608 15 1 0 -3.397366 0.357055 -1.095421 16 1 0 -3.165167 -1.426216 -1.205458 17 16 0 1.418590 0.362947 -0.848148 18 8 0 2.735499 0.530906 -0.350223 19 8 0 0.728148 -0.779728 -1.336600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477687 0.000000 3 C 2.530024 1.488460 0.000000 4 C 2.821489 2.521210 1.475475 0.000000 5 C 2.429440 2.870022 2.475814 1.354124 0.000000 6 C 1.351475 2.474859 2.887767 2.440046 1.452455 7 H 1.090987 2.192825 3.497750 3.905617 3.432386 8 H 3.911912 3.497538 2.192102 1.091479 2.134422 9 H 3.391792 3.959856 3.475106 2.138805 1.091452 10 H 2.137516 3.474429 3.974561 3.397598 2.183375 11 C 3.786365 2.490707 1.343154 2.445379 3.677639 12 H 4.228222 2.776272 2.139529 3.454594 4.599928 13 H 4.667388 3.490159 2.137469 2.708530 4.048418 14 C 2.441668 1.342605 2.489054 3.776005 4.202723 15 H 3.453265 2.140833 2.776754 4.221640 4.905699 16 H 2.697086 2.135336 3.488477 4.654684 4.854983 17 S 3.250863 3.254844 2.908099 2.610631 2.857682 18 O 4.274437 4.496143 3.969210 3.187173 3.190116 19 O 2.435813 2.714254 3.068086 3.176888 3.139371 6 7 8 9 10 6 C 0.000000 7 H 2.135620 0.000000 8 H 3.441064 4.993749 0.000000 9 H 2.183275 4.304596 2.491521 0.000000 10 H 1.088033 2.500081 4.306146 2.464546 0.000000 11 C 4.227697 4.662155 2.647261 4.570462 5.313534 12 H 4.927064 4.933486 3.727284 5.554915 6.009017 13 H 4.886092 5.614085 2.451661 4.761818 5.944685 14 C 3.666313 2.648841 4.662091 5.289273 4.559712 15 H 4.592518 3.728036 4.937098 5.986498 5.546722 16 H 4.026530 2.449915 5.612622 5.913987 4.740258 17 S 3.171909 3.941622 3.058001 3.441885 3.858589 18 O 3.780904 4.981235 3.311750 3.320137 4.221165 19 O 2.771775 2.812387 3.962562 3.906939 3.378478 11 12 13 14 15 11 C 0.000000 12 H 1.080077 0.000000 13 H 1.079548 1.799814 0.000000 14 C 2.954198 2.716379 4.032975 0.000000 15 H 2.717843 2.105659 3.740394 1.080122 0.000000 16 H 4.034791 3.742047 5.113643 1.080682 1.801688 17 S 3.718931 4.429934 4.097688 4.286651 4.822303 18 O 4.744990 5.585439 4.880969 5.631637 6.180418 19 O 4.054413 4.547029 4.735375 3.559308 4.286059 16 17 18 19 16 H 0.000000 17 S 4.933518 0.000000 18 O 6.275317 1.417882 0.000000 19 O 3.948803 1.421619 2.592327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4749537 0.8820152 0.8294640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9639357573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.426458801184E-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 -0.002792532 -0.000734837 0.003170308 2 6 -0.001426416 -0.000385645 0.001613638 3 6 -0.001129566 -0.000370285 0.001486414 4 6 -0.002011601 -0.000283756 0.002641439 5 6 -0.000136837 -0.000130676 0.000475030 6 6 -0.000535784 -0.000225969 0.000664247 7 1 -0.000404428 -0.000064264 0.000479331 8 1 -0.000256152 -0.000029665 0.000300814 9 1 0.000051477 -0.000015314 -0.000046087 10 1 0.000006661 -0.000001951 0.000001849 11 6 0.000252881 -0.000235394 -0.000547564 12 1 0.000118276 -0.000015298 -0.000151890 13 1 0.000038237 -0.000010950 -0.000086991 14 6 0.000075887 0.000424626 -0.000608084 15 1 0.000155410 0.000053032 -0.000196921 16 1 -0.000015190 0.000054117 -0.000071823 17 16 0.004267398 -0.000389817 -0.004279077 18 8 0.000842560 0.001372829 0.000072536 19 8 0.002899720 0.000989217 -0.004917169 ------------------------------------------------------------------- Cartesian Forces: Max 0.004917169 RMS 0.001410719 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 = 0.005418431 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 3.33447 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923105 -1.620185 0.276139 2 6 0 -1.664001 -0.396340 -0.092061 3 6 0 -1.144910 0.895119 0.435220 4 6 0 0.025413 0.821282 1.330368 5 6 0 0.520807 -0.358823 1.769939 6 6 0 0.043028 -1.616446 1.220118 7 1 0 -1.216499 -2.537411 -0.236677 8 1 0 0.418200 1.771216 1.697235 9 1 0 1.327130 -0.403636 2.504086 10 1 0 0.533642 -2.531013 1.547049 11 6 0 -1.717892 2.079895 0.166325 12 1 0 -2.589529 2.194132 -0.461230 13 1 0 -1.360054 3.017997 0.562973 14 6 0 -2.782295 -0.487391 -0.829664 15 1 0 -3.389836 0.361380 -1.107423 16 1 0 -3.166009 -1.423381 -1.209807 17 16 0 1.426466 0.362224 -0.856120 18 8 0 2.738691 0.536011 -0.349915 19 8 0 0.738991 -0.776035 -1.354794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477259 0.000000 3 C 2.530071 1.488405 0.000000 4 C 2.823446 2.521910 1.475262 0.000000 5 C 2.430505 2.870861 2.475573 1.353250 0.000000 6 C 1.350749 2.474756 2.887078 2.440283 1.453338 7 H 1.091038 2.192112 3.498405 3.908809 3.433801 8 H 3.914105 3.497920 2.191698 1.091444 2.133749 9 H 3.392240 3.960668 3.475335 2.138341 1.091391 10 H 2.137038 3.474643 3.973925 3.397517 2.183632 11 C 3.786071 2.490263 1.343244 2.445039 3.678410 12 H 4.227256 2.775506 2.139621 3.454339 4.601074 13 H 4.667540 3.489865 2.137573 2.708131 4.049361 14 C 2.441846 1.342732 2.488432 3.776451 4.205348 15 H 3.453347 2.140936 2.775665 4.221168 4.908262 16 H 2.697663 2.135462 3.488037 4.655768 4.858476 17 S 3.276041 3.272644 2.926349 2.637122 2.869898 18 O 4.295332 4.507712 3.978411 3.204155 3.195860 19 O 2.476913 2.740992 3.089659 3.204795 3.160004 6 7 8 9 10 6 C 0.000000 7 H 2.134675 0.000000 8 H 3.441606 4.997652 0.000000 9 H 2.183667 4.305209 2.491414 0.000000 10 H 1.088126 2.498943 4.306397 2.463996 0.000000 11 C 4.227795 4.661900 2.646102 4.572221 5.313781 12 H 4.927249 4.931848 3.726159 5.557131 6.009523 13 H 4.886567 5.614500 2.450142 4.764078 5.945250 14 C 3.668626 2.646872 4.661512 5.292284 4.562959 15 H 4.594975 3.726202 4.935067 5.989825 5.550300 16 H 4.029854 2.447168 5.612744 5.917869 4.744947 17 S 3.184305 3.972009 3.085690 3.447810 3.865640 18 O 3.790076 5.010217 3.331852 3.319753 4.226979 19 O 2.796574 2.859470 3.988268 3.921166 3.397471 11 12 13 14 15 11 C 0.000000 12 H 1.080105 0.000000 13 H 1.079543 1.799821 0.000000 14 C 2.952271 2.713571 4.031123 0.000000 15 H 2.714982 2.101675 3.737359 1.080124 0.000000 16 H 4.032831 3.738863 5.111758 1.080659 1.801653 17 S 3.725960 4.431708 4.102640 4.293741 4.822854 18 O 4.744598 5.581369 4.877841 5.635494 6.177633 19 O 4.062808 4.549658 4.741150 3.571909 4.289769 16 17 18 19 16 H 0.000000 17 S 4.940072 0.000000 18 O 6.280455 1.417173 0.000000 19 O 3.960947 1.420187 2.594233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4672217 0.8759715 0.8263294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5017760842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.505521827569E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 -0.002528115 -0.000636897 0.002880522 2 6 -0.001348327 -0.000344319 0.001498503 3 6 -0.001066734 -0.000327387 0.001379321 4 6 -0.001792185 -0.000283097 0.002332673 5 6 -0.000189061 -0.000139654 0.000456420 6 6 -0.000582212 -0.000211653 0.000675371 7 1 -0.000360874 -0.000049006 0.000436482 8 1 -0.000227154 -0.000031064 0.000266455 9 1 0.000039170 -0.000014275 -0.000038357 10 1 -0.000008162 -0.000004498 0.000012204 11 6 0.000232159 -0.000220242 -0.000457844 12 1 0.000106216 -0.000014540 -0.000130247 13 1 0.000039270 -0.000011428 -0.000079315 14 6 0.000071474 0.000350089 -0.000520888 15 1 0.000141509 0.000041311 -0.000173163 16 1 -0.000009499 0.000045807 -0.000065492 17 16 0.003977407 -0.000324577 -0.003979514 18 8 0.000775122 0.001272032 0.000070738 19 8 0.002729997 0.000903399 -0.004563869 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563869 RMS 0.001301822 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 = 0.005628910 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 3.63764 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936677 -1.623371 0.291507 2 6 0 -1.670892 -0.398113 -0.083790 3 6 0 -1.150507 0.893105 0.442641 4 6 0 0.015876 0.819741 1.342641 5 6 0 0.519695 -0.359503 1.772520 6 6 0 0.039726 -1.617698 1.223971 7 1 0 -1.240144 -2.543103 -0.210942 8 1 0 0.404460 1.769735 1.713695 9 1 0 1.329907 -0.404755 2.502257 10 1 0 0.533040 -2.531781 1.548459 11 6 0 -1.716752 2.078953 0.163998 12 1 0 -2.583848 2.193619 -0.469778 13 1 0 -1.357433 3.017595 0.558009 14 6 0 -2.782186 -0.485739 -0.832505 15 1 0 -3.382486 0.365290 -1.118982 16 1 0 -3.166644 -1.420831 -1.214044 17 16 0 1.434464 0.361586 -0.864197 18 8 0 2.741904 0.541150 -0.349585 19 8 0 0.750145 -0.772374 -1.373226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476881 0.000000 3 C 2.530062 1.488346 0.000000 4 C 2.825072 2.522511 1.475070 0.000000 5 C 2.431415 2.871594 2.475314 1.352496 0.000000 6 C 1.350143 2.474640 2.886393 2.440442 1.454074 7 H 1.091080 2.191505 3.498962 3.911511 3.435006 8 H 3.915920 3.498229 2.191342 1.091407 2.133166 9 H 3.392616 3.961374 3.475473 2.137938 1.091333 10 H 2.136634 3.474780 3.973287 3.397428 2.183843 11 C 3.785759 2.489851 1.343320 2.444752 3.679009 12 H 4.226362 2.774806 2.139698 3.454123 4.601990 13 H 4.667614 3.489587 2.137658 2.707801 4.050116 14 C 2.442030 1.342842 2.487887 3.776862 4.207673 15 H 3.453437 2.141018 2.774705 4.220779 4.910512 16 H 2.698232 2.135579 3.487652 4.656740 4.861592 17 S 3.301214 3.290808 2.944897 2.663162 2.882542 18 O 4.316029 4.519472 3.987776 3.220632 3.201986 19 O 2.518115 2.768418 3.111860 3.232632 3.181082 6 7 8 9 10 6 C 0.000000 7 H 2.133874 0.000000 8 H 3.442029 5.000952 0.000000 9 H 2.183990 4.305711 2.491323 0.000000 10 H 1.088209 2.497959 4.306608 2.463527 0.000000 11 C 4.227763 4.661666 2.645130 4.573663 5.313865 12 H 4.927277 4.930423 3.725213 5.558958 6.009798 13 H 4.886870 5.614837 2.448883 4.765960 5.945624 14 C 3.670642 2.645181 4.661009 5.294951 4.565742 15 H 4.597087 3.724636 4.933303 5.992745 5.553342 16 H 4.032801 2.444812 5.612856 5.921341 4.749030 17 S 3.197390 4.002186 3.112768 3.454160 3.873634 18 O 3.799798 5.038704 3.351148 3.319860 4.233739 19 O 2.822180 2.906482 4.013838 3.935814 3.417438 11 12 13 14 15 11 C 0.000000 12 H 1.080127 0.000000 13 H 1.079538 1.799826 0.000000 14 C 2.950561 2.711063 4.029491 0.000000 15 H 2.712443 2.098112 3.734683 1.080129 0.000000 16 H 4.031088 3.736018 5.110092 1.080638 1.801625 17 S 3.733189 4.433818 4.107523 4.301059 4.823685 18 O 4.744283 5.577520 4.874532 5.639440 6.175034 19 O 4.071696 4.552894 4.747148 3.584956 4.293898 16 17 18 19 16 H 0.000000 17 S 4.946676 0.000000 18 O 6.285507 1.416498 0.000000 19 O 3.973295 1.418897 2.596206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4595500 0.8698957 0.8231059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0388695218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.577989575294E-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 -0.002288147 -0.000552544 0.002608489 2 6 -0.001260535 -0.000305985 0.001376390 3 6 -0.000993645 -0.000287601 0.001262035 4 6 -0.001586918 -0.000274493 0.002045069 5 6 -0.000238240 -0.000145537 0.000442821 6 6 -0.000626164 -0.000199949 0.000687511 7 1 -0.000320887 -0.000036480 0.000394861 8 1 -0.000198777 -0.000030938 0.000233001 9 1 0.000027760 -0.000013588 -0.000030775 10 1 -0.000021309 -0.000006660 0.000022206 11 6 0.000204122 -0.000204589 -0.000366078 12 1 0.000093468 -0.000013410 -0.000109225 13 1 0.000038451 -0.000011989 -0.000069785 14 6 0.000058919 0.000280574 -0.000431113 15 1 0.000127426 0.000030685 -0.000150583 16 1 -0.000006210 0.000037700 -0.000056819 17 16 0.003695896 -0.000257805 -0.003692240 18 8 0.000711301 0.001167562 0.000068489 19 8 0.002583487 0.000825047 -0.004234252 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234252 RMS 0.001199207 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 = 0.005813151 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 3.94081 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950099 -1.626382 0.306684 2 6 0 -1.677890 -0.399826 -0.075505 3 6 0 -1.156164 0.891148 0.450029 4 6 0 0.006671 0.818124 1.354354 5 6 0 0.518183 -0.360295 1.775263 6 6 0 0.035872 -1.618982 1.228269 7 1 0 -1.263229 -2.548403 -0.185609 8 1 0 0.391400 1.768101 1.729337 9 1 0 1.332092 -0.405913 2.500766 10 1 0 0.531408 -2.532689 1.550667 11 6 0 -1.715699 2.078010 0.162008 12 1 0 -2.578480 2.193126 -0.477580 13 1 0 -1.354691 3.017127 0.553321 14 6 0 -2.782161 -0.484330 -0.835061 15 1 0 -3.375392 0.368765 -1.130015 16 1 0 -3.167181 -1.418602 -1.217986 17 16 0 1.442580 0.361051 -0.872380 18 8 0 2.745137 0.546289 -0.349230 19 8 0 0.761693 -0.768741 -1.391924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476546 0.000000 3 C 2.530013 1.488287 0.000000 4 C 2.826417 2.523023 1.474897 0.000000 5 C 2.432191 2.872219 2.475033 1.351843 0.000000 6 C 1.349635 2.474499 2.885716 2.440539 1.454688 7 H 1.091112 2.190992 3.499429 3.913775 3.436025 8 H 3.917407 3.498475 2.191034 1.091369 2.132663 9 H 3.392925 3.961969 3.475530 2.137584 1.091276 10 H 2.136293 3.474844 3.972652 3.397328 2.184014 11 C 3.785445 2.489481 1.343383 2.444496 3.679423 12 H 4.225558 2.774190 2.139764 3.453928 4.602671 13 H 4.667623 3.489334 2.137726 2.707503 4.050651 14 C 2.442195 1.342937 2.487420 3.777235 4.209684 15 H 3.453515 2.141084 2.773878 4.220470 4.912443 16 H 2.698748 2.135686 3.487321 4.657597 4.864305 17 S 3.326408 3.309271 2.963652 2.688697 2.895662 18 O 4.336530 4.531361 3.997235 3.236556 3.208534 19 O 2.559501 2.796537 3.134676 3.260405 3.202686 6 7 8 9 10 6 C 0.000000 7 H 2.133200 0.000000 8 H 3.442354 5.003701 0.000000 9 H 2.184255 4.306108 2.491253 0.000000 10 H 1.088282 2.497123 4.306777 2.463120 0.000000 11 C 4.227607 4.661466 2.644320 4.574789 5.313795 12 H 4.927162 4.929222 3.724421 5.560406 6.009869 13 H 4.886995 5.615114 2.447839 4.767447 5.945799 14 C 3.672339 2.643736 4.660587 5.297260 4.568065 15 H 4.598844 3.723305 4.931811 5.995257 5.555860 16 H 4.035327 2.442802 5.612957 5.924366 4.752493 17 S 3.211243 4.032118 3.139060 3.461004 3.882669 18 O 3.810121 5.066645 3.369472 3.320521 4.241499 19 O 2.848708 2.953422 4.039177 3.950954 3.438515 11 12 13 14 15 11 C 0.000000 12 H 1.080146 0.000000 13 H 1.079534 1.799831 0.000000 14 C 2.949080 2.708883 4.028085 0.000000 15 H 2.710244 2.095003 3.732382 1.080135 0.000000 16 H 4.029576 3.733545 5.108654 1.080619 1.801603 17 S 3.740672 4.436360 4.112431 4.308653 4.824862 18 O 4.744111 5.573997 4.871164 5.643512 6.172684 19 O 4.081196 4.556911 4.753510 3.598594 4.298603 16 17 18 19 16 H 0.000000 17 S 4.953433 0.000000 18 O 6.290552 1.415858 0.000000 19 O 3.986053 1.417732 2.598186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4519433 0.8637844 0.8197803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5747158078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.644295368176E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002069649 -0.000479279 0.002353898 2 6 -0.001167463 -0.000270908 0.001252661 3 6 -0.000914864 -0.000251888 0.001141116 4 6 -0.001396740 -0.000260463 0.001779697 5 6 -0.000282736 -0.000149685 0.000434159 6 6 -0.000664987 -0.000190362 0.000700290 7 1 -0.000284500 -0.000026393 0.000354980 8 1 -0.000171608 -0.000029592 0.000201103 9 1 0.000017354 -0.000013195 -0.000023271 10 1 -0.000032808 -0.000008531 0.000031744 11 6 0.000169734 -0.000188936 -0.000276467 12 1 0.000080341 -0.000012114 -0.000089391 13 1 0.000036055 -0.000012456 -0.000059348 14 6 0.000039318 0.000218479 -0.000342589 15 1 0.000113402 0.000021444 -0.000129404 16 1 -0.000004989 0.000030211 -0.000046921 17 16 0.003427819 -0.000193117 -0.003421727 18 8 0.000651739 0.001063278 0.000066464 19 8 0.002454584 0.000753506 -0.003926995 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926995 RMS 0.001103575 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 = 0.005940969 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 4.24398 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963367 -1.629235 0.321639 2 6 0 -1.684945 -0.401478 -0.067270 3 6 0 -1.161827 0.889253 0.457309 4 6 0 -0.002165 0.816452 1.365466 5 6 0 0.516237 -0.361194 1.778209 6 6 0 0.031419 -1.620310 1.233057 7 1 0 -1.285709 -2.553321 -0.160788 8 1 0 0.379140 1.766353 1.744011 9 1 0 1.333631 -0.407125 2.499681 10 1 0 0.528691 -2.533746 1.553769 11 6 0 -1.714790 2.077065 0.160410 12 1 0 -2.573531 2.192656 -0.484530 13 1 0 -1.351938 3.016581 0.549038 14 6 0 -2.782268 -0.483167 -0.837272 15 1 0 -3.368632 0.371803 -1.140440 16 1 0 -3.167734 -1.416710 -1.221482 17 16 0 1.450811 0.360633 -0.880672 18 8 0 2.748393 0.551397 -0.348847 19 8 0 0.773697 -0.765135 -1.410904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476249 0.000000 3 C 2.529935 1.488228 0.000000 4 C 2.827520 2.523456 1.474742 0.000000 5 C 2.432849 2.872737 2.474731 1.351276 0.000000 6 C 1.349208 2.474329 2.885052 2.440588 1.455202 7 H 1.091135 2.190562 3.499815 3.915649 3.436879 8 H 3.918607 3.498667 2.190773 1.091330 2.132233 9 H 3.393172 3.962457 3.475513 2.137273 1.091222 10 H 2.136006 3.474840 3.972027 3.397219 2.184150 11 C 3.785141 2.489158 1.343434 2.444256 3.679655 12 H 4.224854 2.773667 2.139820 3.453744 4.603130 13 H 4.667580 3.489106 2.137775 2.707214 4.050963 14 C 2.442324 1.343017 2.487027 3.777570 4.211384 15 H 3.453567 2.141135 2.773183 4.220234 4.914062 16 H 2.699189 2.135782 3.487042 4.658340 4.866611 17 S 3.351623 3.327973 2.982534 2.713677 2.909314 18 O 4.356819 4.543319 4.006727 3.251876 3.215542 19 O 2.601108 2.825335 3.158080 3.288101 3.224886 6 7 8 9 10 6 C 0.000000 7 H 2.132636 0.000000 8 H 3.442596 5.005952 0.000000 9 H 2.184470 4.306413 2.491204 0.000000 10 H 1.088348 2.496424 4.306902 2.462761 0.000000 11 C 4.227340 4.661304 2.643649 4.575616 5.313590 12 H 4.926924 4.928245 3.723761 5.561501 6.009769 13 H 4.886953 5.615340 2.446969 4.768548 5.945786 14 C 3.673716 2.642510 4.660242 5.299213 4.569946 15 H 4.600255 3.722181 4.930580 5.997373 5.557886 16 H 4.037423 2.441101 5.613051 5.926938 4.755348 17 S 3.225935 4.061761 3.164409 3.468424 3.892844 18 O 3.821084 5.093979 3.386670 3.321810 4.250309 19 O 2.876252 3.000259 4.064183 3.966657 3.460823 11 12 13 14 15 11 C 0.000000 12 H 1.080159 0.000000 13 H 1.079530 1.799835 0.000000 14 C 2.947824 2.707033 4.026902 0.000000 15 H 2.708380 2.092346 3.730448 1.080142 0.000000 16 H 4.028292 3.731448 5.107439 1.080604 1.801585 17 S 3.748469 4.439434 4.117467 4.316578 4.826451 18 O 4.744156 5.570909 4.867858 5.647752 6.170646 19 O 4.091417 4.561867 4.760364 3.612955 4.304029 16 17 18 19 16 H 0.000000 17 S 4.960449 0.000000 18 O 6.295673 1.415255 0.000000 19 O 3.999413 1.416680 2.600124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4444089 0.8576351 0.8163397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1089494642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.704900877474E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001870093 -0.000415257 0.002116228 2 6 -0.001072504 -0.000239140 0.001131312 3 6 -0.000834052 -0.000220601 0.001021577 4 6 -0.001222158 -0.000242962 0.001537250 5 6 -0.000321368 -0.000152850 0.000429629 6 6 -0.000696621 -0.000182361 0.000712572 7 1 -0.000251596 -0.000018422 0.000317132 8 1 -0.000146090 -0.000027342 0.000171246 9 1 0.000008045 -0.000013039 -0.000015888 10 1 -0.000042645 -0.000010131 0.000040615 11 6 0.000130525 -0.000173571 -0.000192181 12 1 0.000067156 -0.000010800 -0.000071134 13 1 0.000032418 -0.000012714 -0.000048763 14 6 0.000014342 0.000165029 -0.000258342 15 1 0.000099628 0.000013727 -0.000109772 16 1 -0.000005396 0.000023595 -0.000036697 17 16 0.003176097 -0.000133315 -0.003170392 18 8 0.000596460 0.000962040 0.000064964 19 8 0.002337850 0.000688112 -0.003639359 ------------------------------------------------------------------- Cartesian Forces: Max 0.003639359 RMS 0.001015134 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 = 0.005994577 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 4.54714 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976467 -1.631939 0.336332 2 6 0 -1.692013 -0.403066 -0.059143 3 6 0 -1.167453 0.887425 0.464420 4 6 0 -0.010598 0.814743 1.375937 5 6 0 0.513833 -0.362198 1.781398 6 6 0 0.026334 -1.621694 1.238371 7 1 0 -1.307532 -2.557867 -0.136593 8 1 0 0.367781 1.764527 1.757585 9 1 0 1.334479 -0.408408 2.499070 10 1 0 0.524847 -2.534957 1.557847 11 6 0 -1.714089 2.076115 0.159250 12 1 0 -2.569110 2.192204 -0.490540 13 1 0 -1.349284 3.015951 0.545262 14 6 0 -2.782561 -0.482243 -0.839085 15 1 0 -3.362284 0.374416 -1.150172 16 1 0 -3.168414 -1.415152 -1.224410 17 16 0 1.459158 0.360342 -0.889080 18 8 0 2.751670 0.556448 -0.348430 19 8 0 0.786201 -0.761557 -1.430158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475986 0.000000 3 C 2.529837 1.488170 0.000000 4 C 2.828415 2.523820 1.474604 0.000000 5 C 2.433404 2.873154 2.474411 1.350784 0.000000 6 C 1.348848 2.474129 2.884408 2.440597 1.455632 7 H 1.091148 2.190203 3.500125 3.917178 3.437590 8 H 3.919559 3.498815 2.190554 1.091291 2.131867 9 H 3.393366 3.962844 3.475435 2.136998 1.091168 10 H 2.135764 3.474778 3.971418 3.397099 2.184257 11 C 3.784852 2.488880 1.343475 2.444026 3.679724 12 H 4.224251 2.773234 2.139869 3.453565 4.603391 13 H 4.667497 3.488904 2.137808 2.706920 4.051065 14 C 2.442413 1.343084 2.486703 3.777866 4.212785 15 H 3.453589 2.141175 2.772611 4.220061 4.915383 16 H 2.699545 2.135866 3.486811 4.658973 4.868525 17 S 3.376846 3.346859 3.001477 2.738058 2.923552 18 O 4.376865 4.555291 4.016192 3.266540 3.223041 19 O 2.642925 2.854775 3.182033 3.315687 3.247733 6 7 8 9 10 6 C 0.000000 7 H 2.132169 0.000000 8 H 3.442769 5.007761 0.000000 9 H 2.184643 4.306636 2.491175 0.000000 10 H 1.088407 2.495850 4.306986 2.462440 0.000000 11 C 4.226981 4.661180 2.643093 4.576175 5.313275 12 H 4.926589 4.927477 3.723211 5.562280 6.009535 13 H 4.886766 5.615525 2.446243 4.769297 5.945610 14 C 3.674788 2.641480 4.659970 5.300825 4.571418 15 H 4.601340 3.721240 4.929589 5.999114 5.559461 16 H 4.039105 2.439677 5.613138 5.929071 4.757635 17 S 3.241527 4.091058 3.188678 3.476504 3.904247 18 O 3.832714 5.120640 3.402599 3.323798 4.260213 19 O 2.904872 3.046926 4.088750 3.982983 3.484455 11 12 13 14 15 11 C 0.000000 12 H 1.080169 0.000000 13 H 1.079527 1.799839 0.000000 14 C 2.946779 2.705496 4.025924 0.000000 15 H 2.706828 2.090118 3.728857 1.080148 0.000000 16 H 4.027223 3.729711 5.106432 1.080591 1.801569 17 S 3.756643 4.443140 4.122735 4.324885 4.828527 18 O 4.744485 5.568357 4.864738 5.652198 6.168984 19 O 4.102445 4.567898 4.767824 3.628146 4.310308 16 17 18 19 16 H 0.000000 17 S 4.967821 0.000000 18 O 6.300948 1.414690 0.000000 19 O 4.013539 1.415731 2.601988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4369571 0.8514471 0.8127724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6414205389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.760272144470E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001687435 -0.000359115 0.001895043 2 6 -0.000978257 -0.000210575 0.001015173 3 6 -0.000754076 -0.000193641 0.000907068 4 6 -0.001063462 -0.000223543 0.001318204 5 6 -0.000353381 -0.000155266 0.000427981 6 6 -0.000719597 -0.000175394 0.000722765 7 1 -0.000221993 -0.000012318 0.000281499 8 1 -0.000122571 -0.000024512 0.000143797 9 1 -0.000000104 -0.000013049 -0.000008752 10 1 -0.000050800 -0.000011428 0.000048559 11 6 0.000088416 -0.000158645 -0.000115421 12 1 0.000054254 -0.000009551 -0.000054696 13 1 0.000027904 -0.000012710 -0.000038583 14 6 -0.000014048 0.000120528 -0.000180665 15 1 0.000086277 0.000007553 -0.000091803 16 1 -0.000006953 0.000017970 -0.000026818 17 16 0.002942174 -0.000080263 -0.002939215 18 8 0.000545158 0.000865835 0.000064013 19 8 0.002228493 0.000628125 -0.003368150 ------------------------------------------------------------------- Cartesian Forces: Max 0.003368150 RMS 0.000933748 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 = 0.005963361 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 4.85029 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989376 -1.634500 0.350717 2 6 0 -1.699052 -0.404588 -0.051175 3 6 0 -1.173002 0.885667 0.471313 4 6 0 -0.018600 0.813013 1.385737 5 6 0 0.510956 -0.363306 1.784868 6 6 0 0.020606 -1.623141 1.244239 7 1 0 -1.328643 -2.562049 -0.113144 8 1 0 0.357406 1.762659 1.769954 9 1 0 1.334602 -0.409775 2.498999 10 1 0 0.519859 -2.536326 1.562961 11 6 0 -1.713653 2.075159 0.158563 12 1 0 -2.565313 2.191759 -0.495546 13 1 0 -1.346840 3.015239 0.542066 14 6 0 -2.783086 -0.481543 -0.840461 15 1 0 -3.356425 0.376630 -1.159135 16 1 0 -3.169322 -1.413909 -1.226685 17 16 0 1.467622 0.360183 -0.897613 18 8 0 2.754967 0.561419 -0.347973 19 8 0 0.799225 -0.758013 -1.449659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475751 0.000000 3 C 2.529724 1.488113 0.000000 4 C 2.829133 2.524121 1.474481 0.000000 5 C 2.433869 2.873481 2.474080 1.350356 0.000000 6 C 1.348545 2.473902 2.883788 2.440576 1.455991 7 H 1.091154 2.189905 3.500366 3.918406 3.438175 8 H 3.920299 3.498927 2.190372 1.091252 2.131555 9 H 3.393514 3.963139 3.475307 2.136754 1.091116 10 H 2.135560 3.474666 3.970832 3.396972 2.184339 11 C 3.784584 2.488644 1.343506 2.443803 3.679656 12 H 4.223742 2.772885 2.139911 3.453391 4.603485 13 H 4.667383 3.488725 2.137826 2.706621 4.050991 14 C 2.442460 1.343139 2.486440 3.778123 4.213910 15 H 3.453580 2.141205 2.772150 4.219938 4.916430 16 H 2.699819 2.135941 3.486623 4.659504 4.870078 17 S 3.402047 3.365881 3.020428 2.761811 2.938427 18 O 4.396627 4.567225 4.025582 3.280507 3.231055 19 O 2.684898 2.884797 3.206477 3.343117 3.271248 6 7 8 9 10 6 C 0.000000 7 H 2.131785 0.000000 8 H 3.442885 5.009184 0.000000 9 H 2.184780 4.306791 2.491162 0.000000 10 H 1.088459 2.495386 4.307030 2.462151 0.000000 11 C 4.226556 4.661090 2.642636 4.576505 5.312881 12 H 4.926184 4.926893 3.722754 5.562788 6.009203 13 H 4.886464 5.615672 2.445633 4.769742 5.945306 14 C 3.675582 2.640625 4.659763 5.302121 4.572528 15 H 4.602132 3.720461 4.928811 6.000509 5.560637 16 H 4.040406 2.438503 5.613220 5.930795 4.759411 17 S 3.258061 4.119944 3.211764 3.485326 3.916943 18 O 3.845020 5.146559 3.417147 3.326545 4.271230 19 O 2.934584 3.093322 4.112773 3.999975 3.509462 11 12 13 14 15 11 C 0.000000 12 H 1.080175 0.000000 13 H 1.079526 1.799843 0.000000 14 C 2.945923 2.704243 4.025129 0.000000 15 H 2.705555 2.088277 3.727570 1.080153 0.000000 16 H 4.026348 3.728301 5.105611 1.080580 1.801554 17 S 3.765257 4.447572 4.128340 4.333623 4.831159 18 O 4.745161 5.566432 4.861916 5.656885 6.167759 19 O 4.114341 4.575107 4.775981 3.644243 4.317551 16 17 18 19 16 H 0.000000 17 S 4.975635 0.000000 18 O 6.306446 1.414163 0.000000 19 O 4.028558 1.414876 2.603755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4296003 0.8452228 0.8090691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1722306707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.810862063850E-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 -0.001520063 -0.000309875 0.001690114 2 6 -0.000886752 -0.000185017 0.000906100 3 6 -0.000677124 -0.000170632 0.000800109 4 6 -0.000920794 -0.000203459 0.001122794 5 6 -0.000378402 -0.000156797 0.000427744 6 6 -0.000733034 -0.000168912 0.000729091 7 1 -0.000195490 -0.000007815 0.000248237 8 1 -0.000101334 -0.000021431 0.000119025 9 1 -0.000007074 -0.000013149 -0.000002015 10 1 -0.000057277 -0.000012373 0.000055324 11 6 0.000045515 -0.000144241 -0.000047552 12 1 0.000041980 -0.000008410 -0.000040212 13 1 0.000022876 -0.000012432 -0.000029161 14 6 -0.000043829 0.000084625 -0.000111168 15 1 0.000073529 0.000002829 -0.000075591 16 1 -0.000009215 0.000013356 -0.000017730 17 16 0.002726480 -0.000034866 -0.002728164 18 8 0.000497397 0.000775891 0.000063462 19 8 0.002122610 0.000572707 -0.003110407 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110407 RMS 0.000859056 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 = 0.005851120 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 5.15344 # 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 -1.002063 -1.636924 0.364743 2 6 0 -1.706027 -0.406042 -0.043410 3 6 0 -1.178443 0.883980 0.477951 4 6 0 -0.026152 0.811276 1.394853 5 6 0 0.507600 -0.364517 1.788649 6 6 0 0.014237 -1.624656 1.250670 7 1 0 -1.348992 -2.565881 -0.090553 8 1 0 0.348065 1.760781 1.781051 9 1 0 1.333977 -0.411237 2.499523 10 1 0 0.513733 -2.537852 1.569140 11 6 0 -1.713535 2.074196 0.158367 12 1 0 -2.562221 2.191311 -0.499508 13 1 0 -1.344705 3.014449 0.539503 14 6 0 -2.783883 -0.481044 -0.841373 15 1 0 -3.351121 0.378477 -1.167265 16 1 0 -3.170542 -1.412952 -1.228254 17 16 0 1.476207 0.360157 -0.906283 18 8 0 2.758280 0.566293 -0.347470 19 8 0 0.812766 -0.754513 -1.469354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475542 0.000000 3 C 2.529602 1.488059 0.000000 4 C 2.829702 2.524370 1.474371 0.000000 5 C 2.434258 2.873728 2.473746 1.349984 0.000000 6 C 1.348289 2.473655 2.883200 2.440530 1.456290 7 H 1.091153 2.189657 3.500546 3.919378 3.438654 8 H 3.920864 3.499010 2.190223 1.091213 2.131290 9 H 3.393623 3.963352 3.475141 2.136536 1.091065 10 H 2.135388 3.474517 3.970276 3.396839 2.184401 11 C 3.784336 2.488444 1.343529 2.443589 3.679482 12 H 4.223317 2.772605 2.139949 3.453223 4.603447 13 H 4.667249 3.488567 2.137832 2.706321 4.050779 14 C 2.442470 1.343185 2.486231 3.778343 4.214791 15 H 3.453543 2.141227 2.771786 4.219855 4.917235 16 H 2.700019 2.136007 3.486472 4.659943 4.871309 17 S 3.427195 3.385000 3.039352 2.784927 2.953982 18 O 4.416060 4.579074 4.034852 3.293747 3.239594 19 O 2.726933 2.915316 3.231342 3.370336 3.295423 6 7 8 9 10 6 C 0.000000 7 H 2.131473 0.000000 8 H 3.442954 5.010280 0.000000 9 H 2.184888 4.306891 2.491162 0.000000 10 H 1.088506 2.495018 4.307040 2.461890 0.000000 11 C 4.226090 4.661026 2.642258 4.576650 5.312438 12 H 4.925735 4.926463 3.722375 5.563076 6.008809 13 H 4.886080 5.615787 2.445116 4.769942 5.944913 14 C 3.676135 2.639922 4.659612 5.303135 4.573326 15 H 4.602672 3.719821 4.928215 6.001594 5.561473 16 H 4.041373 2.437550 5.613296 5.932154 4.760746 17 S 3.275559 4.148357 3.233607 3.494967 3.930971 18 O 3.857989 5.171673 3.430239 3.330101 4.283351 19 O 2.965354 3.139322 4.136156 4.017647 3.535840 11 12 13 14 15 11 C 0.000000 12 H 1.080178 0.000000 13 H 1.079525 1.799846 0.000000 14 C 2.945229 2.703236 4.024490 0.000000 15 H 2.704524 2.086774 3.726541 1.080157 0.000000 16 H 4.025641 3.727175 5.104950 1.080571 1.801540 17 S 3.774370 4.452808 4.134381 4.342834 4.834413 18 O 4.746238 5.565207 4.859493 5.661839 6.167018 19 O 4.127138 4.583560 4.784899 3.661288 4.325838 16 17 18 19 16 H 0.000000 17 S 4.983960 0.000000 18 O 6.312219 1.413673 0.000000 19 O 4.044553 1.414105 2.605413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4223524 0.8389681 0.8052226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7017261543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.857098002132E-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=5.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001366758 -0.000266762 0.001501330 2 6 -0.000799533 -0.000162252 0.000805272 3 6 -0.000604833 -0.000151044 0.000702276 4 6 -0.000794150 -0.000183703 0.000950987 5 6 -0.000396410 -0.000157133 0.000427465 6 6 -0.000736634 -0.000162400 0.000729966 7 1 -0.000171862 -0.000004648 0.000217485 8 1 -0.000082582 -0.000018397 0.000097114 9 1 -0.000012878 -0.000013260 0.000004160 10 1 -0.000062098 -0.000012912 0.000060675 11 6 0.000003875 -0.000130427 0.000010776 12 1 0.000030669 -0.000007383 -0.000027720 13 1 0.000017669 -0.000011910 -0.000020717 14 6 -0.000073093 0.000056517 -0.000050860 15 1 0.000061556 -0.000000583 -0.000061188 16 1 -0.000011774 0.000009698 -0.000009730 17 16 0.002528716 0.000002800 -0.002536458 18 8 0.000452719 0.000692840 0.000063022 19 8 0.002017401 0.000520959 -0.002863855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863855 RMS 0.000790564 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 = 0.005670588 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 5.45658 # 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 -1.014500 -1.639215 0.378365 2 6 0 -1.712908 -0.407428 -0.035879 3 6 0 -1.183756 0.882364 0.484312 4 6 0 -0.033253 0.809542 1.403290 5 6 0 0.503773 -0.365827 1.792764 6 6 0 0.007254 -1.626239 1.257654 7 1 0 -1.368538 -2.569375 -0.068916 8 1 0 0.339771 1.758916 1.790857 9 1 0 1.332601 -0.412801 2.500685 10 1 0 0.506511 -2.539528 1.576377 11 6 0 -1.713777 2.073227 0.158671 12 1 0 -2.559892 2.190852 -0.502419 13 1 0 -1.342961 3.013590 0.537601 14 6 0 -2.784985 -0.480719 -0.841810 15 1 0 -3.346426 0.380000 -1.174518 16 1 0 -3.172138 -1.412244 -1.229097 17 16 0 1.484919 0.360260 -0.915104 18 8 0 2.761601 0.571055 -0.346917 19 8 0 0.826800 -0.751071 -1.489171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475354 0.000000 3 C 2.529473 1.488007 0.000000 4 C 2.830146 2.524572 1.474273 0.000000 5 C 2.434583 2.873907 2.473415 1.349660 0.000000 6 C 1.348073 2.473396 2.882647 2.440467 1.456540 7 H 1.091147 2.189451 3.500673 3.920135 3.439043 8 H 3.921285 3.499072 2.190100 1.091176 2.131065 9 H 3.393702 3.963497 3.474948 2.136342 1.091016 10 H 2.135245 3.474340 3.969755 3.396701 2.184446 11 C 3.784108 2.488272 1.343547 2.443386 3.679235 12 H 4.222964 2.772381 2.139983 3.453063 4.603315 13 H 4.667102 3.488425 2.137828 2.706026 4.050472 14 C 2.442449 1.343222 2.486067 3.778528 4.215460 15 H 3.453484 2.141243 2.771503 4.219800 4.917830 16 H 2.700158 2.136066 3.486354 4.660300 4.872264 17 S 3.452254 3.404185 3.058232 2.807428 2.970252 18 O 4.435117 4.590796 4.043971 3.306253 3.248656 19 O 2.768912 2.946229 3.256544 3.397283 3.320219 6 7 8 9 10 6 C 0.000000 7 H 2.131220 0.000000 8 H 3.442985 5.011106 0.000000 9 H 2.184971 4.306949 2.491169 0.000000 10 H 1.088549 2.494732 4.307021 2.461653 0.000000 11 C 4.225607 4.660980 2.641946 4.576656 5.311974 12 H 4.925269 4.926155 3.722059 5.563195 6.008386 13 H 4.885649 5.615872 2.444676 4.769957 5.944470 14 C 3.676488 2.639351 4.659506 5.303904 4.573867 15 H 4.603002 3.719302 4.927769 6.002411 5.562031 16 H 4.042062 2.436790 5.613367 5.933198 4.761713 17 S 3.294017 4.176244 3.254201 3.505487 3.946331 18 O 3.871586 5.195925 3.441853 3.334494 4.296535 19 O 2.997102 3.184786 4.158824 4.035990 3.563530 11 12 13 14 15 11 C 0.000000 12 H 1.080178 0.000000 13 H 1.079526 1.799850 0.000000 14 C 2.944671 2.702433 4.023979 0.000000 15 H 2.703692 2.085554 3.725724 1.080161 0.000000 16 H 4.025075 3.726286 5.104422 1.080564 1.801526 17 S 3.784032 4.458909 4.140944 4.352551 4.838344 18 O 4.747752 5.564729 4.857549 5.667077 6.166800 19 O 4.140842 4.593285 4.794616 3.679287 4.335221 16 17 18 19 16 H 0.000000 17 S 4.992849 0.000000 18 O 6.318305 1.413219 0.000000 19 O 4.061563 1.413411 2.606956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4152275 0.8326917 0.8012286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2304505866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.899374051278E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 -0.001226533 -0.000229167 0.001328694 2 6 -0.000717792 -0.000142059 0.000713279 3 6 -0.000538382 -0.000134294 0.000614477 4 6 -0.000683318 -0.000165029 0.000802381 5 6 -0.000407660 -0.000155893 0.000425893 6 6 -0.000730679 -0.000155470 0.000724141 7 1 -0.000150872 -0.000002537 0.000189358 8 1 -0.000066423 -0.000015649 0.000078138 9 1 -0.000017560 -0.000013309 0.000009620 10 1 -0.000065320 -0.000013018 0.000064461 11 6 -0.000034657 -0.000117284 0.000059415 12 1 0.000020586 -0.000006467 -0.000017175 13 1 0.000012576 -0.000011195 -0.000013345 14 6 -0.000100197 0.000035223 -0.000000182 15 1 0.000050519 -0.000002884 -0.000048610 16 1 -0.000014301 0.000006892 -0.000002960 17 16 0.002348085 0.000033245 -0.002362845 18 8 0.000410744 0.000616849 0.000062384 19 8 0.001911183 0.000472048 -0.002627127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627127 RMS 0.000727734 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 = 0.005445991 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 5.75973 # 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 -1.026660 -1.641377 0.391543 2 6 0 -1.719673 -0.408746 -0.028605 3 6 0 -1.188931 0.880817 0.490391 4 6 0 -0.039917 0.807821 1.411074 5 6 0 0.499489 -0.367232 1.797223 6 6 0 -0.000302 -1.627883 1.265165 7 1 0 -1.387251 -2.572551 -0.048307 8 1 0 0.332497 1.757084 1.799400 9 1 0 1.330482 -0.414468 2.502507 10 1 0 0.498261 -2.541339 1.584624 11 6 0 -1.714405 2.072253 0.159470 12 1 0 -2.558351 2.190376 -0.504295 13 1 0 -1.341672 3.012675 0.536372 14 6 0 -2.786411 -0.480541 -0.841774 15 1 0 -3.342377 0.381241 -1.180874 16 1 0 -3.174151 -1.411747 -1.229225 17 16 0 1.493764 0.360488 -0.924095 18 8 0 2.764925 0.575695 -0.346310 19 8 0 0.841285 -0.747705 -1.509022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475186 0.000000 3 C 2.529341 1.487957 0.000000 4 C 2.830490 2.524736 1.474184 0.000000 5 C 2.434853 2.874030 2.473095 1.349377 0.000000 6 C 1.347890 2.473130 2.882133 2.440392 1.456749 7 H 1.091136 2.189279 3.500753 3.920716 3.439360 8 H 3.921594 3.499117 2.189998 1.091141 2.130871 9 H 3.393758 3.963586 3.474740 2.136167 1.090966 10 H 2.135124 3.474147 3.969272 3.396561 2.184477 11 C 3.783900 2.488123 1.343559 2.443197 3.678946 12 H 4.222669 2.772200 2.140013 3.452913 4.603122 13 H 4.666948 3.488295 2.137817 2.705744 4.050110 14 C 2.442404 1.343253 2.485941 3.778681 4.215955 15 H 3.453407 2.141254 2.771287 4.219764 4.918252 16 H 2.700248 2.136119 3.486263 4.660589 4.872990 17 S 3.477198 3.423419 3.077070 2.829363 2.987261 18 O 4.453757 4.602356 4.052918 3.318044 3.258227 19 O 2.810697 2.977421 3.281999 3.423907 3.345570 6 7 8 9 10 6 C 0.000000 7 H 2.131016 0.000000 8 H 3.442988 5.011715 0.000000 9 H 2.185035 4.306976 2.491179 0.000000 10 H 1.088587 2.494512 4.306977 2.461439 0.000000 11 C 4.225129 4.660944 2.641686 4.576565 5.311515 12 H 4.924805 4.925938 3.721795 5.563192 6.007960 13 H 4.885201 5.615930 2.444297 4.769843 5.944010 14 C 3.676682 2.638890 4.659437 5.304469 4.574206 15 H 4.603167 3.718885 4.927440 6.003004 5.562369 16 H 4.042526 2.436195 5.613434 5.933980 4.762388 17 S 3.313414 4.203566 3.273598 3.516933 3.962991 18 O 3.885755 5.219274 3.452022 3.339732 4.310705 19 O 3.029702 3.229570 4.180728 4.054964 3.592414 11 12 13 14 15 11 C 0.000000 12 H 1.080177 0.000000 13 H 1.079527 1.799854 0.000000 14 C 2.944222 2.701796 4.023570 0.000000 15 H 2.703024 2.084568 3.725077 1.080164 0.000000 16 H 4.024623 3.725590 5.104000 1.080557 1.801511 17 S 3.794285 4.465910 4.148103 4.362797 4.842997 18 O 4.749726 5.565017 4.856144 5.672605 6.167126 19 O 4.155428 4.604272 4.805143 3.698212 4.345714 16 17 18 19 16 H 0.000000 17 S 5.002335 0.000000 18 O 6.324721 1.412799 0.000000 19 O 4.079580 1.412785 2.608386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4082388 0.8264042 0.7970849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7590716984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.938047569332E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.13D-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 -0.001098604 -0.000196532 0.001172095 2 6 -0.000642412 -0.000124193 0.000630373 3 6 -0.000478508 -0.000119814 0.000537049 4 6 -0.000587829 -0.000147917 0.000676120 5 6 -0.000412652 -0.000152830 0.000422113 6 6 -0.000715859 -0.000147843 0.000710930 7 1 -0.000132296 -0.000001236 0.000163937 8 1 -0.000052878 -0.000013346 0.000062099 9 1 -0.000021200 -0.000013242 0.000014269 10 1 -0.000067041 -0.000012703 0.000066615 11 6 -0.000068664 -0.000104914 0.000098665 12 1 0.000011935 -0.000005650 -0.000008506 13 1 0.000007830 -0.000010347 -0.000007064 14 6 -0.000123828 0.000019662 0.000040902 15 1 0.000040559 -0.000004288 -0.000037812 16 1 -0.000016545 0.000004819 0.000002532 17 16 0.002183568 0.000057422 -0.002205718 18 8 0.000371148 0.000547769 0.000061239 19 8 0.001803276 0.000425184 -0.002399840 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399840 RMS 0.000670040 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 = 0.005204340 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 6.06288 # 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 -1.038523 -1.643416 0.404251 2 6 0 -1.726310 -0.409996 -0.021599 3 6 0 -1.193969 0.879336 0.496195 4 6 0 -0.046176 0.806117 1.418255 5 6 0 0.494770 -0.368723 1.802028 6 6 0 -0.008375 -1.629581 1.273153 7 1 0 -1.405119 -2.575428 -0.028774 8 1 0 0.326174 1.755293 1.806759 9 1 0 1.327646 -0.416236 2.504994 10 1 0 0.489080 -2.543266 1.593798 11 6 0 -1.715433 2.071279 0.160750 12 1 0 -2.557597 2.189882 -0.505186 13 1 0 -1.340879 3.011715 0.535810 14 6 0 -2.788168 -0.480481 -0.841285 15 1 0 -3.338991 0.382243 -1.186337 16 1 0 -3.176599 -1.411417 -1.228674 17 16 0 1.502751 0.360834 -0.933277 18 8 0 2.768242 0.580207 -0.345650 19 8 0 0.856170 -0.744439 -1.528814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475033 0.000000 3 C 2.529208 1.487910 0.000000 4 C 2.830754 2.524869 1.474105 0.000000 5 C 2.435079 2.874111 2.472790 1.349130 0.000000 6 C 1.347734 2.472867 2.881660 2.440308 1.456923 7 H 1.091123 2.189134 3.500796 3.921156 3.439616 8 H 3.921817 3.499152 2.189912 1.091108 2.130702 9 H 3.393796 3.963630 3.474525 2.136009 1.090918 10 H 2.135023 3.473946 3.968828 3.396422 2.184498 11 C 3.783709 2.487990 1.343568 2.443025 3.678641 12 H 4.222421 2.772050 2.140041 3.452777 4.602895 13 H 4.666794 3.488176 2.137800 2.705481 4.049725 14 C 2.442342 1.343278 2.485845 3.778806 4.216310 15 H 3.453320 2.141261 2.771125 4.219739 4.918536 16 H 2.700303 2.136168 3.486194 4.660820 4.873532 17 S 3.502010 3.442698 3.095890 2.850817 3.005025 18 O 4.471947 4.613730 4.061686 3.329166 3.268281 19 O 2.852151 3.008779 3.307624 3.450170 3.371392 6 7 8 9 10 6 C 0.000000 7 H 2.130854 0.000000 8 H 3.442968 5.012156 0.000000 9 H 2.185083 4.306983 2.491188 0.000000 10 H 1.088621 2.494347 4.306914 2.461246 0.000000 11 C 4.224672 4.660911 2.641468 4.576411 5.311076 12 H 4.924360 4.925784 3.721571 5.563106 6.007551 13 H 4.884758 5.615963 2.443966 4.769650 5.943560 14 C 3.676755 2.638522 4.659394 5.304869 4.574392 15 H 4.603209 3.718552 4.927202 6.003415 5.562543 16 H 4.042818 2.435738 5.613495 5.934550 4.762839 17 S 3.333705 4.230303 3.291907 3.529336 3.980884 18 O 3.900421 5.241697 3.460836 3.345801 4.325751 19 O 3.062995 3.273541 4.201857 4.074508 3.622326 11 12 13 14 15 11 C 0.000000 12 H 1.080175 0.000000 13 H 1.079528 1.799857 0.000000 14 C 2.943860 2.701290 4.023241 0.000000 15 H 2.702484 2.083770 3.724562 1.080167 0.000000 16 H 4.024261 3.725044 5.103663 1.080551 1.801495 17 S 3.805158 4.473824 4.155914 4.373587 4.848398 18 O 4.752165 5.566064 4.855314 5.678416 6.168001 19 O 4.170855 4.616477 4.816470 3.718007 4.357302 16 17 18 19 16 H 0.000000 17 S 5.012430 0.000000 18 O 6.331464 1.412409 0.000000 19 O 4.098558 1.412218 2.609709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013970 0.8201177 0.7927918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2882959287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.973439407795E-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=4.83D-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 -0.000982301 -0.000168327 0.001031266 2 6 -0.000573905 -0.000108415 0.000556461 3 6 -0.000425569 -0.000107107 0.000469890 4 6 -0.000507001 -0.000132607 0.000570975 5 6 -0.000412030 -0.000147864 0.000415559 6 6 -0.000693239 -0.000139415 0.000690268 7 1 -0.000115909 -0.000000508 0.000141236 8 1 -0.000041860 -0.000011547 0.000048904 9 1 -0.000023886 -0.000013022 0.000018045 10 1 -0.000067383 -0.000012014 0.000067171 11 6 -0.000097198 -0.000093405 0.000129124 12 1 0.000004796 -0.000004926 -0.000001566 13 1 0.000003601 -0.000009426 -0.000001853 14 6 -0.000143104 0.000008783 0.000072865 15 1 0.000031774 -0.000004997 -0.000028716 16 1 -0.000018333 0.000003350 0.000006781 17 16 0.002033909 0.000076351 -0.002063354 18 8 0.000333724 0.000485248 0.000059351 19 8 0.001693914 0.000379846 -0.002182406 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182406 RMS 0.000617015 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 = 0.004972094 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 6.36603 # 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 -1.050077 -1.645336 0.416471 2 6 0 -1.732814 -0.411181 -0.014859 3 6 0 -1.198881 0.877919 0.501747 4 6 0 -0.052081 0.804434 1.424904 5 6 0 0.489644 -0.370288 1.807172 6 6 0 -0.016897 -1.631318 1.281558 7 1 0 -1.422148 -2.578029 -0.010336 8 1 0 0.320697 1.753548 1.813061 9 1 0 1.324129 -0.418097 2.508134 10 1 0 0.479087 -2.545284 1.603784 11 6 0 -1.716859 2.070309 0.162486 12 1 0 -2.557596 2.189374 -0.505163 13 1 0 -1.340598 3.010723 0.535895 14 6 0 -2.790254 -0.480511 -0.840369 15 1 0 -3.336267 0.383052 -1.190933 16 1 0 -3.179476 -1.411217 -1.227501 17 16 0 1.511892 0.361291 -0.942675 18 8 0 2.771544 0.584583 -0.344937 19 8 0 0.871395 -0.741298 -1.548452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474895 0.000000 3 C 2.529077 1.487866 0.000000 4 C 2.830955 2.524976 1.474032 0.000000 5 C 2.435269 2.874159 2.472504 1.348913 0.000000 6 C 1.347602 2.472611 2.881226 2.440220 1.457069 7 H 1.091108 2.189010 3.500808 3.921486 3.439826 8 H 3.921976 3.499178 2.189837 1.091076 2.130554 9 H 3.393821 3.963640 3.474309 2.135866 1.090870 10 H 2.134938 3.473745 3.968423 3.396284 2.184510 11 C 3.783533 2.487870 1.343574 2.442872 3.678337 12 H 4.222207 2.771922 2.140067 3.452655 4.602656 13 H 4.666642 3.488064 2.137779 2.705240 4.049342 14 C 2.442270 1.343299 2.485775 3.778907 4.216557 15 H 3.453226 2.141265 2.771006 4.219720 4.918714 16 H 2.700333 2.136212 3.486144 4.661004 4.873932 17 S 3.526685 3.462032 3.114731 2.871902 3.023550 18 O 4.489662 4.624904 4.070282 3.339691 3.278783 19 O 2.893140 3.040195 3.333350 3.476053 3.397586 6 7 8 9 10 6 C 0.000000 7 H 2.130723 0.000000 8 H 3.442933 5.012469 0.000000 9 H 2.185119 4.306975 2.491194 0.000000 10 H 1.088652 2.494223 4.306837 2.461071 0.000000 11 C 4.224244 4.660876 2.641281 4.576225 5.310670 12 H 4.923943 4.925670 3.721381 5.562972 6.007170 13 H 4.884337 5.615974 2.443674 4.769413 5.943135 14 C 3.676744 2.638229 4.659370 5.305141 4.574469 15 H 4.603163 3.718287 4.927029 6.003684 5.562599 16 H 4.042985 2.435393 5.613551 5.934957 4.763125 17 S 3.354831 4.256459 3.309291 3.542708 3.999914 18 O 3.915496 5.263186 3.468441 3.352670 4.341537 19 O 3.096797 3.316583 4.222238 4.094547 3.653062 11 12 13 14 15 11 C 0.000000 12 H 1.080172 0.000000 13 H 1.079530 1.799861 0.000000 14 C 2.943565 2.700885 4.022974 0.000000 15 H 2.702048 2.083125 3.724148 1.080169 0.000000 16 H 4.023970 3.724616 5.103390 1.080545 1.801477 17 S 3.816668 4.482637 4.164416 4.384923 4.854559 18 O 4.755062 5.567833 4.855073 5.684494 6.169414 19 O 4.187063 4.629824 4.828568 3.738591 4.369942 16 17 18 19 16 H 0.000000 17 S 5.023130 0.000000 18 O 6.338515 1.412046 0.000000 19 O 4.118416 1.411702 2.610934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3947097 0.8138437 0.7883511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8187920284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.100583693745E-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 -0.000876976 -0.000144029 0.000905648 2 6 -0.000512488 -0.000094494 0.000491257 3 6 -0.000379603 -0.000095773 0.000412613 4 6 -0.000439852 -0.000119103 0.000485252 5 6 -0.000406572 -0.000141115 0.000406121 6 6 -0.000664121 -0.000130215 0.000662678 7 1 -0.000101488 -0.000000163 0.000121204 8 1 -0.000033196 -0.000010228 0.000038392 9 1 -0.000025729 -0.000012637 0.000020945 10 1 -0.000066504 -0.000011036 0.000066262 11 6 -0.000119807 -0.000082805 0.000151577 12 1 -0.000000823 -0.000004283 0.000003779 13 1 -0.000000018 -0.000008482 0.000002373 14 6 -0.000157548 0.000001631 0.000096480 15 1 0.000024200 -0.000005201 -0.000021187 16 1 -0.000019573 0.000002357 0.000009871 17 16 0.001897799 0.000090997 -0.001934019 18 8 0.000298329 0.000428835 0.000056561 19 8 0.001583969 0.000335744 -0.001975804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975804 RMS 0.000568264 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 = 0.004774026 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 6.66918 # 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 -1.061315 -1.647142 0.428200 2 6 0 -1.739189 -0.412301 -0.008374 3 6 0 -1.203690 0.876563 0.507083 4 6 0 -0.057697 0.802775 1.431111 5 6 0 0.484143 -0.371914 1.812641 6 6 0 -0.025792 -1.633080 1.290304 7 1 0 -1.438355 -2.580377 0.007015 8 1 0 0.315928 1.751847 1.818470 9 1 0 1.319976 -0.420038 2.511899 10 1 0 0.468418 -2.547363 1.614441 11 6 0 -1.718669 2.069350 0.164648 12 1 0 -2.558290 2.188859 -0.504319 13 1 0 -1.340831 3.009711 0.536597 14 6 0 -2.792653 -0.480604 -0.839066 15 1 0 -3.334184 0.383706 -1.194707 16 1 0 -3.182753 -1.411108 -1.225783 17 16 0 1.521197 0.361852 -0.952313 18 8 0 2.774822 0.588822 -0.344177 19 8 0 0.886899 -0.738312 -1.567846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474770 0.000000 3 C 2.528949 1.487825 0.000000 4 C 2.831108 2.525062 1.473965 0.000000 5 C 2.435431 2.874184 2.472238 1.348722 0.000000 6 C 1.347489 2.472366 2.880831 2.440130 1.457192 7 H 1.091093 2.188902 3.500795 3.921732 3.439999 8 H 3.922088 3.499199 2.189771 1.091045 2.130421 9 H 3.393838 3.963626 3.474098 2.135734 1.090823 10 H 2.134864 3.473550 3.968055 3.396150 2.184516 11 C 3.783370 2.487759 1.343579 2.442737 3.678047 12 H 4.222017 2.771807 2.140092 3.452547 4.602419 13 H 4.666494 3.487957 2.137756 2.705024 4.048976 14 C 2.442194 1.343318 2.485724 3.778988 4.216724 15 H 3.453131 2.141267 2.770921 4.219705 4.918814 16 H 2.700347 2.136253 3.486108 4.661152 4.874225 17 S 3.551231 3.481443 3.133652 2.892755 3.042838 18 O 4.506888 4.635871 4.078725 3.349714 3.289693 19 O 2.933549 3.071575 3.359124 3.501564 3.424055 6 7 8 9 10 6 C 0.000000 7 H 2.130619 0.000000 8 H 3.442886 5.012688 0.000000 9 H 2.185145 4.306960 2.491193 0.000000 10 H 1.088679 2.494132 4.306749 2.460914 0.000000 11 C 4.223851 4.660835 2.641120 4.576025 5.310300 12 H 4.923559 4.925578 3.721216 5.562811 6.006821 13 H 4.883944 5.615964 2.443413 4.769161 5.942744 14 C 3.676675 2.637996 4.659357 5.305315 4.574470 15 H 4.603060 3.718076 4.926902 6.003845 5.562577 16 H 4.043064 2.435140 5.613602 5.935239 4.763297 17 S 3.376724 4.282052 3.325958 3.557051 4.019963 18 O 3.930880 5.283750 3.475029 3.360289 4.357905 19 O 3.130917 3.358600 4.241937 4.114994 3.684392 11 12 13 14 15 11 C 0.000000 12 H 1.080168 0.000000 13 H 1.079531 1.799864 0.000000 14 C 2.943323 2.700558 4.022752 0.000000 15 H 2.701690 2.082600 3.723812 1.080170 0.000000 16 H 4.023732 3.724275 5.103166 1.080539 1.801458 17 S 3.828823 4.492312 4.173633 4.396802 4.861478 18 O 4.758395 5.570264 4.855416 5.690814 6.171339 19 O 4.203984 4.644216 4.841398 3.759872 4.383572 16 17 18 19 16 H 0.000000 17 S 5.034414 0.000000 18 O 6.345837 1.411708 0.000000 19 O 4.139050 1.411232 2.612069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3881803 0.8075932 0.7837663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3511329177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.103549876070E-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 -0.000781955 -0.000123127 0.000794414 2 6 -0.000458040 -0.000082191 0.000434259 3 6 -0.000340323 -0.000085506 0.000364512 4 6 -0.000385198 -0.000107246 0.000416988 5 6 -0.000397141 -0.000132856 0.000394058 6 6 -0.000629922 -0.000120399 0.000629168 7 1 -0.000088820 -0.000000053 0.000103703 8 1 -0.000026646 -0.000009295 0.000030333 9 1 -0.000026848 -0.000012098 0.000023028 10 1 -0.000064565 -0.000009874 0.000064082 11 6 -0.000136521 -0.000073121 0.000166996 12 1 -0.000005016 -0.000003710 0.000007712 13 1 -0.000002992 -0.000007560 0.000005693 14 6 -0.000167104 -0.000002646 0.000112754 15 1 0.000017822 -0.000005052 -0.000015068 16 1 -0.000020235 0.000001725 0.000011928 17 16 0.001773930 0.000102134 -0.001816086 18 8 0.000264837 0.000378054 0.000052798 19 8 0.001474738 0.000292820 -0.001781271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816086 RMS 0.000523470 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 = 0.004630856 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 6.97235 # 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 -1.072236 -1.648839 0.439443 2 6 0 -1.745443 -0.413356 -0.002124 3 6 0 -1.208425 0.875265 0.512247 4 6 0 -0.063101 0.801142 1.436978 5 6 0 0.478299 -0.373584 1.818417 6 6 0 -0.034983 -1.634848 1.299313 7 1 0 -1.453766 -2.582493 0.023303 8 1 0 0.311706 1.750186 1.823180 9 1 0 1.315238 -0.422044 2.516255 10 1 0 0.457218 -2.549474 1.625614 11 6 0 -1.720839 2.068407 0.167200 12 1 0 -2.559601 2.188344 -0.502760 13 1 0 -1.341559 3.008691 0.537878 14 6 0 -2.795343 -0.480737 -0.837419 15 1 0 -3.332711 0.384243 -1.197718 16 1 0 -3.186388 -1.411057 -1.223604 17 16 0 1.530680 0.362508 -0.962219 18 8 0 2.778065 0.592919 -0.343375 19 8 0 0.902624 -0.735514 -1.586917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474655 0.000000 3 C 2.528823 1.487787 0.000000 4 C 2.831226 2.525134 1.473903 0.000000 5 C 2.435570 2.874193 2.471992 1.348552 0.000000 6 C 1.347392 2.472136 2.880470 2.440039 1.457297 7 H 1.091076 2.188808 3.500764 3.921915 3.440144 8 H 3.922167 3.499216 2.189711 1.091016 2.130299 9 H 3.393849 3.963595 3.473894 2.135613 1.090777 10 H 2.134801 3.473363 3.967719 3.396019 2.184517 11 C 3.783216 2.487654 1.343582 2.442620 3.677778 12 H 4.221845 2.771702 2.140115 3.452452 4.602193 13 H 4.666349 3.487855 2.137730 2.704831 4.048636 14 C 2.442117 1.343334 2.485688 3.779053 4.216833 15 H 3.453037 2.141267 2.770861 4.219690 4.918859 16 H 2.700353 2.136291 3.486084 4.661271 4.874441 17 S 3.575660 3.500962 3.152723 2.913535 3.062887 18 O 4.523616 4.646630 4.087042 3.359351 3.300969 19 O 2.973276 3.102840 3.384912 3.526738 3.450702 6 7 8 9 10 6 C 0.000000 7 H 2.130535 0.000000 8 H 3.442831 5.012839 0.000000 9 H 2.185164 4.306941 2.491187 0.000000 10 H 1.088703 2.494063 4.306656 2.460772 0.000000 11 C 4.223493 4.660784 2.640980 4.575825 5.309965 12 H 4.923207 4.925495 3.721073 5.562640 6.006505 13 H 4.883583 5.615935 2.443179 4.768909 5.942388 14 C 3.676572 2.637812 4.659351 5.305417 4.574424 15 H 4.602923 3.717909 4.926804 6.003926 5.562505 16 H 4.043087 2.434958 5.613645 5.935430 4.763392 17 S 3.399303 4.307111 3.342154 3.572355 4.040897 18 O 3.946468 5.303403 3.480827 3.368605 4.374687 19 O 3.165159 3.399517 4.261062 4.135764 3.716073 11 12 13 14 15 11 C 0.000000 12 H 1.080163 0.000000 13 H 1.079533 1.799868 0.000000 14 C 2.943119 2.700290 4.022566 0.000000 15 H 2.701396 2.082174 3.723535 1.080171 0.000000 16 H 4.023535 3.723998 5.102978 1.080532 1.801438 17 S 3.841621 4.502797 4.183579 4.409208 4.869138 18 O 4.762131 5.573281 4.856322 5.697341 6.173737 19 O 4.221547 4.659544 4.854914 3.781749 4.398113 16 17 18 19 16 H 0.000000 17 S 5.046245 0.000000 18 O 6.353379 1.411391 0.000000 19 O 4.160334 1.410799 2.613122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3818083 0.8013754 0.7790426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8857648317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.106266003496E-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 -0.000696478 -0.000105131 0.000696456 2 6 -0.000410177 -0.000071278 0.000384810 3 6 -0.000307214 -0.000076083 0.000324719 4 6 -0.000341692 -0.000096757 0.000364005 5 6 -0.000384623 -0.000123497 0.000379908 6 6 -0.000592057 -0.000110172 0.000591074 7 1 -0.000077718 -0.000000081 0.000088539 8 1 -0.000021919 -0.000008626 0.000024454 9 1 -0.000027365 -0.000011427 0.000024390 10 1 -0.000061760 -0.000008638 0.000060887 11 6 -0.000147751 -0.000064311 0.000176418 12 1 -0.000007937 -0.000003196 0.000010411 13 1 -0.000005342 -0.000006680 0.000008229 14 6 -0.000172057 -0.000004761 0.000122830 15 1 0.000012572 -0.000004674 -0.000010179 16 1 -0.000020353 0.000001351 0.000013108 17 16 0.001661100 0.000110299 -0.001708099 18 8 0.000233109 0.000332427 0.000048055 19 8 0.001367664 0.000251235 -0.001600015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708099 RMS 0.000482379 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 = 0.004564374 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 7.27551 # 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 -1.082841 -1.650429 0.450208 2 6 0 -1.751591 -0.414348 0.003916 3 6 0 -1.213120 0.874024 0.517290 4 6 0 -0.068376 0.799538 1.442621 5 6 0 0.472141 -0.375283 1.824483 6 6 0 -0.044387 -1.636605 1.308499 7 1 0 -1.468410 -2.584398 0.038564 8 1 0 0.307856 1.748558 1.827407 9 1 0 1.309964 -0.424098 2.521164 10 1 0 0.445638 -2.551588 1.637138 11 6 0 -1.723339 2.067489 0.170104 12 1 0 -2.561436 2.187842 -0.500605 13 1 0 -1.342756 3.007675 0.539697 14 6 0 -2.798293 -0.480888 -0.835472 15 1 0 -3.331804 0.384695 -1.200029 16 1 0 -3.190324 -1.411034 -1.221056 17 16 0 1.540351 0.363252 -0.972418 18 8 0 2.781263 0.596872 -0.342540 19 8 0 0.918517 -0.732937 -1.605601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474551 0.000000 3 C 2.528702 1.487752 0.000000 4 C 2.831317 2.525193 1.473846 0.000000 5 C 2.435693 2.874191 2.471766 1.348399 0.000000 6 C 1.347309 2.471921 2.880139 2.439949 1.457386 7 H 1.091060 2.188723 3.500719 3.922051 3.440266 8 H 3.922222 3.499229 2.189654 1.090986 2.130187 9 H 3.393856 3.963553 3.473698 2.135500 1.090731 10 H 2.134745 3.473187 3.967411 3.395893 2.184515 11 C 3.783069 2.487555 1.343585 2.442520 3.677531 12 H 4.221684 2.771603 2.140137 3.452371 4.601981 13 H 4.666208 3.487757 2.137703 2.704660 4.048325 14 C 2.442043 1.343348 2.485664 3.779106 4.216901 15 H 3.452948 2.141267 2.770821 4.219674 4.918866 16 H 2.700355 2.136327 3.486068 4.661369 4.874601 17 S 3.599988 3.520621 3.172021 2.934410 3.083692 18 O 4.539836 4.657184 4.095267 3.368726 3.312569 19 O 3.012238 3.133931 3.410699 3.551633 3.477448 6 7 8 9 10 6 C 0.000000 7 H 2.130466 0.000000 8 H 3.442770 5.012942 0.000000 9 H 2.185176 4.306919 2.491175 0.000000 10 H 1.088725 2.494011 4.306558 2.460645 0.000000 11 C 4.223166 4.660723 2.640857 4.575632 5.309663 12 H 4.922884 4.925412 3.720947 5.562468 6.006216 13 H 4.883252 5.615888 2.442968 4.768668 5.942065 14 C 3.676451 2.637666 4.659347 5.305469 4.574351 15 H 4.602768 3.717777 4.926725 6.003951 5.562404 16 H 4.043074 2.434833 5.613681 5.935557 4.763439 17 S 3.422486 4.331670 3.358145 3.588608 4.062570 18 O 3.962152 5.322164 3.486085 3.377558 4.391705 19 O 3.199341 3.439274 4.279751 4.156777 3.747861 11 12 13 14 15 11 C 0.000000 12 H 1.080158 0.000000 13 H 1.079534 1.799871 0.000000 14 C 2.942946 2.700066 4.022406 0.000000 15 H 2.701151 2.081826 3.723302 1.080171 0.000000 16 H 4.023368 3.723770 5.102818 1.080525 1.801417 17 S 3.855056 4.514022 4.194255 4.422122 4.877516 18 O 4.766231 5.576791 4.857761 5.704033 6.176560 19 O 4.239684 4.675687 4.869070 3.804117 4.413482 16 17 18 19 16 H 0.000000 17 S 5.058577 0.000000 18 O 6.361079 1.411094 0.000000 19 O 4.182136 1.410401 2.614103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755890 0.7951977 0.7741866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4230096523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.108753751553E-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=5.81D-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 -0.000619763 -0.000089594 0.000610464 2 6 -0.000368312 -0.000061532 0.000342152 3 6 -0.000279586 -0.000067367 0.000292224 4 6 -0.000307852 -0.000087336 0.000324018 5 6 -0.000369920 -0.000113462 0.000364395 6 6 -0.000551889 -0.000099795 0.000549910 7 1 -0.000067959 -0.000000171 0.000075472 8 1 -0.000018716 -0.000008085 0.000020458 9 1 -0.000027415 -0.000010654 0.000025171 10 1 -0.000058279 -0.000007426 0.000056955 11 6 -0.000154172 -0.000056290 0.000180919 12 1 -0.000009781 -0.000002730 0.000012069 13 1 -0.000007121 -0.000005856 0.000010100 14 6 -0.000172943 -0.000005295 0.000127894 15 1 0.000008325 -0.000004160 -0.000006322 16 1 -0.000019986 0.000001155 0.000013563 17 16 0.001558161 0.000115834 -0.001608842 18 8 0.000203070 0.000291520 0.000042431 19 8 0.001264140 0.000211245 -0.001433031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608842 RMS 0.000444787 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 = 0.004596173 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 7.57868 # 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 -1.093128 -1.651913 0.460506 2 6 0 -1.757646 -0.415274 0.009774 3 6 0 -1.217810 0.872841 0.522268 4 6 0 -0.073612 0.797965 1.448157 5 6 0 0.465698 -0.376991 1.830822 6 6 0 -0.053926 -1.638331 1.317781 7 1 0 -1.482310 -2.586106 0.052835 8 1 0 0.304195 1.746960 1.831375 9 1 0 1.304198 -0.426179 2.526589 10 1 0 0.433827 -2.553675 1.648849 11 6 0 -1.726136 2.066603 0.173322 12 1 0 -2.563697 2.187364 -0.497972 13 1 0 -1.344391 3.006674 0.542013 14 6 0 -2.801469 -0.481039 -0.833273 15 1 0 -3.331416 0.385092 -1.201705 16 1 0 -3.194493 -1.411015 -1.218232 17 16 0 1.550220 0.364072 -0.982934 18 8 0 2.784402 0.600680 -0.341682 19 8 0 0.934528 -0.730616 -1.623847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474456 0.000000 3 C 2.528585 1.487720 0.000000 4 C 2.831390 2.525244 1.473793 0.000000 5 C 2.435802 2.874184 2.471557 1.348261 0.000000 6 C 1.347236 2.471722 2.879835 2.439861 1.457463 7 H 1.091043 2.188648 3.500663 3.922154 3.440373 8 H 3.922261 3.499238 2.189599 1.090957 2.130082 9 H 3.393861 3.963504 3.473511 2.135394 1.090685 10 H 2.134695 3.473021 3.967127 3.395771 2.184510 11 C 3.782927 2.487459 1.343587 2.442433 3.677307 12 H 4.221529 2.771507 2.140157 3.452300 4.601786 13 H 4.666070 3.487661 2.137675 2.704510 4.048041 14 C 2.441974 1.343361 2.485650 3.779150 4.216942 15 H 3.452864 2.141266 2.770796 4.219658 4.918848 16 H 2.700357 2.136359 3.486060 4.661450 4.874724 17 S 3.624225 3.540455 3.191624 2.955553 3.105251 18 O 4.555537 4.667534 4.103435 3.377971 3.324456 19 O 3.050362 3.164800 3.436487 3.576327 3.504225 6 7 8 9 10 6 C 0.000000 7 H 2.130410 0.000000 8 H 3.442706 5.013010 0.000000 9 H 2.185184 4.306898 2.491157 0.000000 10 H 1.088744 2.493971 4.306458 2.460531 0.000000 11 C 4.222867 4.660651 2.640749 4.575451 5.309386 12 H 4.922586 4.925323 3.720836 5.562301 6.005951 13 H 4.882948 5.615826 2.442779 4.768443 5.941769 14 C 3.676322 2.637551 4.659343 5.305486 4.574263 15 H 4.602607 3.717672 4.926655 6.003937 5.562289 16 H 4.043043 2.434753 5.613709 5.935639 4.763458 17 S 3.446185 4.355755 3.374209 3.605798 4.084833 18 O 3.977825 5.340045 3.491069 3.387097 4.408783 19 O 3.233290 3.477817 4.298169 4.177973 3.779521 11 12 13 14 15 11 C 0.000000 12 H 1.080152 0.000000 13 H 1.079535 1.799874 0.000000 14 C 2.942797 2.699877 4.022266 0.000000 15 H 2.700945 2.081542 3.723105 1.080171 0.000000 16 H 4.023223 3.723575 5.102677 1.080517 1.801395 17 S 3.869114 4.525914 4.205660 4.435516 4.886581 18 O 4.770651 5.580695 4.859697 5.710843 6.179753 19 O 4.258331 4.692524 4.883826 3.826875 4.429593 16 17 18 19 16 H 0.000000 17 S 5.071351 0.000000 18 O 6.368865 1.410812 0.000000 19 O 4.204318 1.410031 2.615019 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3695140 0.7890660 0.7692072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9630833289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.111033370584E-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 -0.000550915 -0.000076103 0.000535045 2 6 -0.000331721 -0.000052764 0.000305445 3 6 -0.000256663 -0.000059253 0.000265972 4 6 -0.000282178 -0.000078687 0.000294785 5 6 -0.000353900 -0.000103157 0.000348335 6 6 -0.000510661 -0.000089501 0.000507182 7 1 -0.000059368 -0.000000294 0.000064225 8 1 -0.000016730 -0.000007561 0.000018026 9 1 -0.000027119 -0.000009816 0.000025515 10 1 -0.000054314 -0.000006316 0.000052549 11 6 -0.000156614 -0.000048965 0.000181557 12 1 -0.000010755 -0.000002303 0.000012877 13 1 -0.000008415 -0.000005090 0.000011430 14 6 -0.000170476 -0.000004724 0.000129111 15 1 0.000004941 -0.000003566 -0.000003314 16 1 -0.000019226 0.000001070 0.000013456 17 16 0.001464114 0.000118904 -0.001517310 18 8 0.000174585 0.000254929 0.000036049 19 8 0.001165417 0.000173197 -0.001280934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517310 RMS 0.000410516 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 = 0.004745685 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 7.88186 # 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 -1.103090 -1.653291 0.470345 2 6 0 -1.763617 -0.416131 0.015477 3 6 0 -1.222532 0.871718 0.527235 4 6 0 -0.078897 0.796429 1.453706 5 6 0 0.458989 -0.378690 1.837427 6 6 0 -0.063521 -1.640009 1.327079 7 1 0 -1.495477 -2.587631 0.066143 8 1 0 0.300542 1.745390 1.835309 9 1 0 1.297976 -0.428269 2.532508 10 1 0 0.421931 -2.555709 1.660589 11 6 0 -1.729194 2.065758 0.176818 12 1 0 -2.566283 2.186922 -0.494981 13 1 0 -1.346431 3.005699 0.544788 14 6 0 -2.804834 -0.481173 -0.830861 15 1 0 -3.331502 0.385457 -1.202802 16 1 0 -3.198827 -1.410978 -1.215217 17 16 0 1.560291 0.364955 -0.993787 18 8 0 2.787466 0.604340 -0.340812 19 8 0 0.950615 -0.728583 -1.641619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474369 0.000000 3 C 2.528473 1.487692 0.000000 4 C 2.831449 2.525290 1.473743 0.000000 5 C 2.435901 2.874175 2.471363 1.348135 0.000000 6 C 1.347173 2.471538 2.879554 2.439775 1.457531 7 H 1.091026 2.188579 3.500601 3.922231 3.440466 8 H 3.922288 3.499244 2.189546 1.090927 2.129983 9 H 3.393864 3.963451 3.473333 2.135293 1.090640 10 H 2.134649 3.472867 3.966864 3.395654 2.184504 11 C 3.782789 2.487367 1.343588 2.442359 3.677104 12 H 4.221378 2.771413 2.140177 3.452238 4.601605 13 H 4.665935 3.487569 2.137646 2.704375 4.047783 14 C 2.441911 1.343373 2.485643 3.779186 4.216966 15 H 3.452787 2.141265 2.770783 4.219642 4.918815 16 H 2.700361 2.136389 3.486056 4.661520 4.874821 17 S 3.648370 3.560488 3.211607 2.977134 3.127562 18 O 4.570701 4.677677 4.111579 3.387216 3.336597 19 O 3.087585 3.195410 3.462291 3.600916 3.530989 6 7 8 9 10 6 C 0.000000 7 H 2.130363 0.000000 8 H 3.442639 5.013054 0.000000 9 H 2.185188 4.306876 2.491136 0.000000 10 H 1.088761 2.493939 4.306358 2.460427 0.000000 11 C 4.222591 4.660569 2.640653 4.575281 5.309131 12 H 4.922309 4.925225 3.720738 5.562141 6.005702 13 H 4.882667 5.615751 2.442609 4.768234 5.941496 14 C 3.676194 2.637461 4.659335 5.305478 4.574171 15 H 4.602447 3.717589 4.926589 6.003896 5.562170 16 H 4.043003 2.434707 5.613729 5.935689 4.763461 17 S 3.470312 4.379376 3.390627 3.623916 4.107536 18 O 3.993381 5.357042 3.496039 3.397179 4.425751 19 O 3.266854 3.515092 4.316499 4.199307 3.810836 11 12 13 14 15 11 C 0.000000 12 H 1.080146 0.000000 13 H 1.079535 1.799877 0.000000 14 C 2.942665 2.699713 4.022141 0.000000 15 H 2.700770 2.081309 3.722935 1.080170 0.000000 16 H 4.023094 3.723404 5.102551 1.080509 1.801371 17 S 3.883782 4.538391 4.217793 4.449359 4.896300 18 O 4.775343 5.584887 4.862089 5.717719 6.183260 19 O 4.277433 4.709939 4.899148 3.849927 4.446366 16 17 18 19 16 H 0.000000 17 S 5.084504 0.000000 18 O 6.376661 1.410546 0.000000 19 O 4.226742 1.409687 2.615876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3635718 0.7829846 0.7641156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5061376133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.113123977289E-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=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.69D-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 -0.000489030 -0.000064329 0.000468801 2 6 -0.000299657 -0.000044804 0.000273857 3 6 -0.000237641 -0.000051669 0.000244900 4 6 -0.000263203 -0.000070585 0.000274199 5 6 -0.000337345 -0.000092906 0.000332493 6 6 -0.000469460 -0.000079493 0.000464266 7 1 -0.000051771 -0.000000433 0.000054529 8 1 -0.000015685 -0.000006978 0.000016844 9 1 -0.000026599 -0.000008943 0.000025574 10 1 -0.000050048 -0.000005357 0.000047908 11 6 -0.000155951 -0.000042238 0.000179319 12 1 -0.000011055 -0.000001905 0.000013025 13 1 -0.000009318 -0.000004383 0.000012335 14 6 -0.000165419 -0.000003403 0.000127538 15 1 0.000002266 -0.000002932 -0.000000980 16 1 -0.000018170 0.000001048 0.000012941 17 16 0.001378061 0.000119587 -0.001432695 18 8 0.000147523 0.000222280 0.000029062 19 8 0.001072502 0.000137443 -0.001143915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432695 RMS 0.000379400 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 = 0.005032826 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 8.18503 # 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 -1.112714 -1.654560 0.479725 2 6 0 -1.769511 -0.416916 0.021047 3 6 0 -1.227316 0.870661 0.532243 4 6 0 -0.084313 0.794940 1.459384 5 6 0 0.452032 -0.380362 1.844294 6 6 0 -0.073098 -1.641620 1.336321 7 1 0 -1.507907 -2.588980 0.078501 8 1 0 0.296722 1.743851 1.839425 9 1 0 1.291324 -0.430344 2.538907 10 1 0 0.410087 -2.557667 1.672212 11 6 0 -1.732478 2.064965 0.180557 12 1 0 -2.569097 2.186529 -0.491746 13 1 0 -1.348845 3.004762 0.547988 14 6 0 -2.808353 -0.481274 -0.828274 15 1 0 -3.332021 0.385813 -1.203369 16 1 0 -3.203254 -1.410905 -1.212095 17 16 0 1.570567 0.365883 -1.004992 18 8 0 2.790437 0.607851 -0.339941 19 8 0 0.966738 -0.726871 -1.658896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474290 0.000000 3 C 2.528366 1.487666 0.000000 4 C 2.831499 2.525331 1.473696 0.000000 5 C 2.435992 2.874164 2.471184 1.348020 0.000000 6 C 1.347117 2.471368 2.879291 2.439692 1.457591 7 H 1.091009 2.188516 3.500533 3.922292 3.440550 8 H 3.922307 3.499247 2.189493 1.090895 2.129889 9 H 3.393867 3.963396 3.473164 2.135198 1.090594 10 H 2.134607 3.472723 3.966617 3.395541 2.184497 11 C 3.782655 2.487277 1.343590 2.442296 3.676919 12 H 4.221229 2.771321 2.140195 3.452184 4.601438 13 H 4.665801 3.487478 2.137616 2.704255 4.047547 14 C 2.441855 1.343385 2.485641 3.779219 4.216980 15 H 3.452716 2.141263 2.770777 4.219625 4.918773 16 H 2.700367 2.136416 3.486057 4.661581 4.874900 17 S 3.672406 3.580733 3.232034 2.999311 3.150624 18 O 4.585296 4.687599 4.119722 3.396580 3.348967 19 O 3.123847 3.225730 3.488133 3.625504 3.557714 6 7 8 9 10 6 C 0.000000 7 H 2.130324 0.000000 8 H 3.442572 5.013080 0.000000 9 H 2.185189 4.306855 2.491111 0.000000 10 H 1.088775 2.493912 4.306259 2.460333 0.000000 11 C 4.222334 4.660478 2.640570 4.575124 5.308893 12 H 4.922049 4.925119 3.720650 5.561990 6.005468 13 H 4.882404 5.615663 2.442457 4.768040 5.941240 14 C 3.676071 2.637390 4.659323 5.305455 4.574078 15 H 4.602291 3.717523 4.926524 6.003837 5.562050 16 H 4.042960 2.434687 5.613742 5.935718 4.763457 17 S 3.494775 4.402520 3.407666 3.642962 4.130530 18 O 4.008716 5.373136 3.501250 3.407778 4.442446 19 O 3.299901 3.551037 4.334933 4.220762 3.841607 11 12 13 14 15 11 C 0.000000 12 H 1.080139 0.000000 13 H 1.079536 1.799879 0.000000 14 C 2.942547 2.699568 4.022028 0.000000 15 H 2.700619 2.081115 3.722786 1.080168 0.000000 16 H 4.022976 3.723250 5.102435 1.080500 1.801347 17 S 3.899040 4.551372 4.230650 4.463613 4.906640 18 O 4.780257 5.589264 4.864900 5.724606 6.187027 19 O 4.296941 4.727818 4.915012 3.873185 4.463731 16 17 18 19 16 H 0.000000 17 S 5.097964 0.000000 18 O 6.384384 1.410292 0.000000 19 O 4.249278 1.409365 2.616678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3577490 0.7769569 0.7589255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0523032784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.115043714385E-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 -0.000433250 -0.000053984 0.000410432 2 6 -0.000271380 -0.000037511 0.000246588 3 6 -0.000221764 -0.000044568 0.000228028 4 6 -0.000249556 -0.000062874 0.000260351 5 6 -0.000320931 -0.000082951 0.000317506 6 6 -0.000429180 -0.000069923 0.000422322 7 1 -0.000045010 -0.000000582 0.000046124 8 1 -0.000015334 -0.000006304 0.000016617 9 1 -0.000025959 -0.000008064 0.000025468 10 1 -0.000045644 -0.000004566 0.000043234 11 6 -0.000153010 -0.000036032 0.000175076 12 1 -0.000010850 -0.000001533 0.000012686 13 1 -0.000009924 -0.000003732 0.000012927 14 6 -0.000158532 -0.000001613 0.000124105 15 1 0.000000151 -0.000002277 0.000000834 16 1 -0.000016915 0.000001059 0.000012150 17 16 0.001299225 0.000117946 -0.001354332 18 8 0.000121745 0.000193227 0.000021636 19 8 0.000986118 0.000104284 -0.001021752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354332 RMS 0.000351269 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 = 0.005473288 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 8.48820 # 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 -1.121973 -1.655714 0.488638 2 6 0 -1.775328 -0.417621 0.026503 3 6 0 -1.232190 0.869676 0.537337 4 6 0 -0.089939 0.793506 1.465296 5 6 0 0.444838 -0.381988 1.851428 6 6 0 -0.082587 -1.643148 1.345440 7 1 0 -1.519577 -2.590159 0.089906 8 1 0 0.292576 1.742349 1.843927 9 1 0 1.284256 -0.432385 2.545789 10 1 0 0.398423 -2.559525 1.683586 11 6 0 -1.735957 2.064234 0.184510 12 1 0 -2.572046 2.186197 -0.488368 13 1 0 -1.351608 3.003876 0.551588 14 6 0 -2.811990 -0.481329 -0.825543 15 1 0 -3.332939 0.386176 -1.203438 16 1 0 -3.207707 -1.410780 -1.208934 17 16 0 1.581042 0.366836 -1.016558 18 8 0 2.793291 0.611210 -0.339079 19 8 0 0.982862 -0.725509 -1.675669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474218 0.000000 3 C 2.528264 1.487644 0.000000 4 C 2.831543 2.525369 1.473652 0.000000 5 C 2.436078 2.874154 2.471017 1.347913 0.000000 6 C 1.347068 2.471211 2.879046 2.439611 1.457644 7 H 1.090991 2.188458 3.500463 3.922340 3.440626 8 H 3.922320 3.499247 2.189440 1.090863 2.129800 9 H 3.393868 3.963341 3.473002 2.135107 1.090550 10 H 2.134568 3.472589 3.966385 3.395433 2.184490 11 C 3.782523 2.487191 1.343591 2.442241 3.676749 12 H 4.221082 2.771230 2.140213 3.452137 4.601283 13 H 4.665670 3.487390 2.137586 2.704147 4.047330 14 C 2.441805 1.343395 2.485644 3.779248 4.216987 15 H 3.452652 2.141260 2.770779 4.219610 4.918728 16 H 2.700376 2.136441 3.486059 4.661637 4.874968 17 S 3.696298 3.601190 3.252955 3.022222 3.174435 18 O 4.599278 4.697278 4.127882 3.406174 3.361546 19 O 3.159088 3.255733 3.514039 3.650202 3.584395 6 7 8 9 10 6 C 0.000000 7 H 2.130290 0.000000 8 H 3.442503 5.013094 0.000000 9 H 2.185187 4.306835 2.491086 0.000000 10 H 1.088788 2.493888 4.306163 2.460248 0.000000 11 C 4.222094 4.660380 2.640497 4.574979 5.308668 12 H 4.921803 4.925004 3.720572 5.561847 6.005243 13 H 4.882156 5.615566 2.442321 4.767862 5.940998 14 C 3.675954 2.637336 4.659308 5.305423 4.573990 15 H 4.602143 3.717471 4.926459 6.003768 5.561935 16 H 4.042919 2.434687 5.613748 5.935733 4.763450 17 S 3.519480 4.425147 3.425574 3.662943 4.153668 18 O 4.023731 5.388285 3.506932 3.418880 4.458714 19 O 3.332318 3.585579 4.353663 4.242342 3.871663 11 12 13 14 15 11 C 0.000000 12 H 1.080131 0.000000 13 H 1.079536 1.799882 0.000000 14 C 2.942439 2.699436 4.021923 0.000000 15 H 2.700486 2.080951 3.722652 1.080165 0.000000 16 H 4.022866 3.723107 5.102326 1.080490 1.801323 17 S 3.914870 4.564778 4.244231 4.478237 4.917571 18 O 4.785344 5.593721 4.868093 5.731446 6.190997 19 O 4.316817 4.746060 4.931403 3.896568 4.481627 16 17 18 19 16 H 0.000000 17 S 5.111658 0.000000 18 O 6.391953 1.410051 0.000000 19 O 4.271804 1.409065 2.617430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3520309 0.7709862 0.7536533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6017393133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.116809787611E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382781 -0.000044832 0.000358772 2 6 -0.000246244 -0.000030799 0.000222925 3 6 -0.000208366 -0.000037916 0.000214477 4 6 -0.000240007 -0.000055481 0.000251577 5 6 -0.000305174 -0.000073460 0.000303809 6 6 -0.000390515 -0.000060879 0.000382245 7 1 -0.000038950 -0.000000729 0.000038798 8 1 -0.000015484 -0.000005535 0.000017082 9 1 -0.000025285 -0.000007200 0.000025299 10 1 -0.000041244 -0.000003941 0.000038683 11 6 -0.000148508 -0.000030287 0.000169558 12 1 -0.000010292 -0.000001188 0.000012023 13 1 -0.000010310 -0.000003133 0.000013285 14 6 -0.000150491 0.000000453 0.000119562 15 1 -0.000001538 -0.000001623 0.000002261 16 1 -0.000015543 0.000001089 0.000011199 17 16 0.001226840 0.000114076 -0.001281638 18 8 0.000097196 0.000167461 0.000013969 19 8 0.000906695 0.000073923 -0.000913887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281638 RMS 0.000325937 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 = 0.006067741 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 8.79137 # 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 -1.130836 -1.656749 0.497068 2 6 0 -1.781061 -0.418239 0.031854 3 6 0 -1.237173 0.868772 0.542555 4 6 0 -0.095840 0.792139 1.471540 5 6 0 0.437414 -0.383548 1.858839 6 6 0 -0.091922 -1.644576 1.354380 7 1 0 -1.530445 -2.591168 0.100335 8 1 0 0.287961 1.740894 1.848994 9 1 0 1.276773 -0.434369 2.553169 10 1 0 0.387054 -2.561265 1.694597 11 6 0 -1.739602 2.063574 0.188649 12 1 0 -2.575048 2.185937 -0.484942 13 1 0 -1.354699 3.003053 0.555566 14 6 0 -2.815714 -0.481327 -0.822693 15 1 0 -3.334229 0.386563 -1.203033 16 1 0 -3.212122 -1.410591 -1.205795 17 16 0 1.591706 0.367791 -1.028485 18 8 0 2.796003 0.614416 -0.338239 19 8 0 0.998959 -0.724522 -1.691942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474151 0.000000 3 C 2.528167 1.487624 0.000000 4 C 2.831583 2.525407 1.473610 0.000000 5 C 2.436159 2.874145 2.470860 1.347814 0.000000 6 C 1.347024 2.471066 2.878815 2.439534 1.457692 7 H 1.090974 2.188405 3.500393 3.922380 3.440696 8 H 3.922329 3.499243 2.189387 1.090830 2.129716 9 H 3.393869 3.963287 3.472848 2.135021 1.090505 10 H 2.134530 3.472463 3.966166 3.395330 2.184482 11 C 3.782396 2.487107 1.343592 2.442194 3.676594 12 H 4.220939 2.771141 2.140230 3.452096 4.601140 13 H 4.665542 3.487305 2.137554 2.704047 4.047130 14 C 2.441761 1.343405 2.485651 3.779277 4.216991 15 H 3.452594 2.141257 2.770785 4.219597 4.918681 16 H 2.700386 2.136463 3.486064 4.661690 4.875029 17 S 3.719988 3.621840 3.274402 3.045983 3.198991 18 O 4.612590 4.706682 4.136061 3.416085 3.374319 19 O 3.193249 3.285391 3.540035 3.675115 3.611045 6 7 8 9 10 6 C 0.000000 7 H 2.130261 0.000000 8 H 3.442436 5.013100 0.000000 9 H 2.185183 4.306815 2.491060 0.000000 10 H 1.088800 2.493867 4.306069 2.460169 0.000000 11 C 4.221867 4.660276 2.640432 4.574845 5.308455 12 H 4.921570 4.924883 3.720503 5.561713 6.005029 13 H 4.881922 5.615463 2.442198 4.767697 5.940769 14 C 3.675845 2.637295 4.659289 5.305384 4.573906 15 H 4.602004 3.717430 4.926393 6.003693 5.561825 16 H 4.042882 2.434702 5.613748 5.935739 4.763444 17 S 3.544330 4.447191 3.444569 3.683869 4.176809 18 O 4.038331 5.402432 3.513292 3.430488 4.474417 19 O 3.364015 3.618634 4.372874 4.264076 3.900859 11 12 13 14 15 11 C 0.000000 12 H 1.080123 0.000000 13 H 1.079536 1.799885 0.000000 14 C 2.942338 2.699314 4.021824 0.000000 15 H 2.700367 2.080807 3.722530 1.080162 0.000000 16 H 4.022761 3.722970 5.102221 1.080480 1.801299 17 S 3.931248 4.578530 4.258536 4.493184 4.929063 18 O 4.790552 5.598159 4.871632 5.738180 6.195122 19 O 4.337030 4.764572 4.948315 3.920009 4.500007 16 17 18 19 16 H 0.000000 17 S 5.125509 0.000000 18 O 6.399286 1.409820 0.000000 19 O 4.294209 1.408784 2.618136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3464028 0.7650762 0.7483173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1546620179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo IRC PM6.chk" B after Tr= -0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118438403692E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.94D-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 -0.000336960 -0.000036692 0.000312869 2 6 -0.000223705 -0.000024591 0.000202261 3 6 -0.000196874 -0.000031689 0.000203498 4 6 -0.000233498 -0.000048391 0.000246468 5 6 -0.000290425 -0.000064526 0.000291625 6 6 -0.000353949 -0.000052402 0.000344632 7 1 -0.000033477 -0.000000857 0.000032370 8 1 -0.000015976 -0.000004708 0.000018002 9 1 -0.000024643 -0.000006372 0.000025125 10 1 -0.000036956 -0.000003453 0.000034361 11 6 -0.000143030 -0.000024964 0.000163335 12 1 -0.000009484 -0.000000869 0.000011170 13 1 -0.000010547 -0.000002587 0.000013484 14 6 -0.000141865 0.000002651 0.000114490 15 1 -0.000002907 -0.000000982 0.000003402 16 1 -0.000014123 0.000001133 0.000010178 17 16 0.001160206 0.000108097 -0.001214028 18 8 0.000073794 0.000144688 0.000006206 19 8 0.000834419 0.000046515 -0.000819449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214028 RMS 0.000303196 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 = 0.006814484 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 9.09453 # 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 -1.139264 -1.657655 0.504993 2 6 0 -1.786698 -0.418762 0.037107 3 6 0 -1.242277 0.867957 0.547927 4 6 0 -0.102072 0.790853 1.478195 5 6 0 0.429763 -0.385026 1.866542 6 6 0 -0.101044 -1.645890 1.363090 7 1 0 -1.540460 -2.592008 0.109754 8 1 0 0.282757 1.739497 1.854781 9 1 0 1.268873 -0.436276 2.561072 10 1 0 0.376084 -2.562870 1.705149 11 6 0 -1.743386 2.062998 0.192952 12 1 0 -2.578030 2.185760 -0.481545 13 1 0 -1.358101 3.002305 0.559908 14 6 0 -2.819494 -0.481257 -0.819742 15 1 0 -3.335876 0.386985 -1.202162 16 1 0 -3.216443 -1.410325 -1.202726 17 16 0 1.602542 0.368720 -1.040764 18 8 0 2.798542 0.617468 -0.337429 19 8 0 1.015002 -0.723931 -1.707731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474091 0.000000 3 C 2.528077 1.487608 0.000000 4 C 2.831622 2.525444 1.473571 0.000000 5 C 2.436236 2.874138 2.470714 1.347722 0.000000 6 C 1.346986 2.470932 2.878598 2.439460 1.457737 7 H 1.090956 2.188357 3.500323 3.922414 3.440762 8 H 3.922335 3.499238 2.189333 1.090796 2.129636 9 H 3.393870 3.963234 3.472701 2.134938 1.090461 10 H 2.134495 3.472346 3.965958 3.395232 2.184475 11 C 3.782274 2.487026 1.343593 2.442153 3.676452 12 H 4.220799 2.771054 2.140246 3.452059 4.601008 13 H 4.665419 3.487222 2.137522 2.703956 4.046944 14 C 2.441722 1.343414 2.485660 3.779306 4.216995 15 H 3.452541 2.141254 2.770794 4.219586 4.918636 16 H 2.700398 2.136482 3.486070 4.661741 4.875086 17 S 3.743402 3.642647 3.296387 3.070677 3.224279 18 O 4.625168 4.715769 4.144251 3.426385 3.387270 19 O 3.226275 3.314680 3.566147 3.700344 3.637690 6 7 8 9 10 6 C 0.000000 7 H 2.130237 0.000000 8 H 3.442369 5.013100 0.000000 9 H 2.185177 4.306796 2.491036 0.000000 10 H 1.088810 2.493847 4.305980 2.460097 0.000000 11 C 4.221654 4.660169 2.640376 4.574721 5.308253 12 H 4.921350 4.924759 3.720440 5.561587 6.004823 13 H 4.881701 5.615356 2.442088 4.767545 5.940551 14 C 3.675745 2.637264 4.659268 5.305343 4.573828 15 H 4.601874 3.717397 4.926326 6.003616 5.561722 16 H 4.042848 2.434727 5.613745 5.935740 4.763439 17 S 3.569226 4.468563 3.464829 3.705749 4.199817 18 O 4.052426 5.415500 3.520499 3.442612 4.489430 19 O 3.394924 3.650116 4.392739 4.286009 3.929079 11 12 13 14 15 11 C 0.000000 12 H 1.080114 0.000000 13 H 1.079536 1.799888 0.000000 14 C 2.942242 2.699196 4.021729 0.000000 15 H 2.700257 2.080675 3.722416 1.080157 0.000000 16 H 4.022660 3.722835 5.102119 1.080470 1.801275 17 S 3.948146 4.592552 4.273561 4.508404 4.941088 18 O 4.795828 5.602485 4.875484 5.744750 6.199352 19 O 4.357553 4.783274 4.965746 3.943447 4.518835 16 17 18 19 16 H 0.000000 17 S 5.139440 0.000000 18 O 6.406304 1.409600 0.000000 19 O 4.316398 1.408522 2.618796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3408515 0.7592317 0.7429375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7113672463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.119944637912E-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 -0.000295239 -0.000029418 0.000271930 2 6 -0.000203329 -0.000018847 0.000184099 3 6 -0.000186820 -0.000025870 0.000194468 4 6 -0.000229132 -0.000041629 0.000243837 5 6 -0.000276870 -0.000056220 0.000280951 6 6 -0.000319776 -0.000044476 0.000309846 7 1 -0.000028498 -0.000000940 0.000026709 8 1 -0.000016691 -0.000003880 0.000019179 9 1 -0.000024074 -0.000005594 0.000024970 10 1 -0.000032863 -0.000003067 0.000030335 11 6 -0.000137029 -0.000020036 0.000156831 12 1 -0.000008504 -0.000000579 0.000010236 13 1 -0.000010688 -0.000002095 0.000013570 14 6 -0.000133097 0.000004878 0.000109289 15 1 -0.000004039 -0.000000369 0.000004338 16 1 -0.000012708 0.000001194 0.000009155 17 16 0.001098581 0.000100188 -0.001150886 18 8 0.000051535 0.000124640 -0.000001500 19 8 0.000769242 0.000022121 -0.000737356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150886 RMS 0.000282807 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 = 0.007699779 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 9.39769 # 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 -1.147214 -1.658428 0.512388 2 6 0 -1.792222 -0.419183 0.042261 3 6 0 -1.247508 0.867240 0.553473 4 6 0 -0.108676 0.789659 1.485324 5 6 0 0.421888 -0.386405 1.874550 6 6 0 -0.109899 -1.647075 1.371531 7 1 0 -1.549560 -2.592676 0.118123 8 1 0 0.276867 1.738172 1.861410 9 1 0 1.260546 -0.438086 2.569525 10 1 0 0.365599 -2.564324 1.715165 11 6 0 -1.747283 2.062514 0.197399 12 1 0 -2.580931 2.185675 -0.478242 13 1 0 -1.361799 3.001643 0.564602 14 6 0 -2.823305 -0.481109 -0.816703 15 1 0 -3.337866 0.387455 -1.200830 16 1 0 -3.220623 -1.409976 -1.199764 17 16 0 1.613523 0.369595 -1.053374 18 8 0 2.800879 0.620368 -0.336659 19 8 0 1.030971 -0.723750 -1.723059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474036 0.000000 3 C 2.527992 1.487594 0.000000 4 C 2.831659 2.525482 1.473534 0.000000 5 C 2.436310 2.874133 2.470577 1.347636 0.000000 6 C 1.346952 2.470807 2.878394 2.439390 1.457777 7 H 1.090939 2.188312 3.500255 3.922446 3.440825 8 H 3.922341 3.499231 2.189279 1.090761 2.129561 9 H 3.393870 3.963183 3.472561 2.134859 1.090417 10 H 2.134461 3.472236 3.965762 3.395139 2.184469 11 C 3.782157 2.486948 1.343594 2.442119 3.676322 12 H 4.220666 2.770970 2.140263 3.452028 4.600885 13 H 4.665301 3.487142 2.137490 2.703871 4.046773 14 C 2.441689 1.343423 2.485671 3.779337 4.217000 15 H 3.452493 2.141251 2.770806 4.219580 4.918594 16 H 2.700411 2.136498 3.486077 4.661792 4.875140 17 S 3.766451 3.663562 3.318902 3.096355 3.250273 18 O 4.636942 4.724492 4.152435 3.437120 3.400388 19 O 3.258118 3.343581 3.592396 3.725980 3.664365 6 7 8 9 10 6 C 0.000000 7 H 2.130216 0.000000 8 H 3.442305 5.013096 0.000000 9 H 2.185169 4.306777 2.491014 0.000000 10 H 1.088819 2.493829 4.305895 2.460030 0.000000 11 C 4.221453 4.660062 2.640325 4.574606 5.308061 12 H 4.921142 4.924634 3.720382 5.561470 6.004628 13 H 4.881492 5.615247 2.441986 4.767404 5.940344 14 C 3.675652 2.637242 4.659245 5.305302 4.573756 15 H 4.601752 3.717372 4.926261 6.003540 5.561625 16 H 4.042818 2.434760 5.613738 5.935738 4.763435 17 S 3.594065 4.489159 3.486491 3.728585 4.222559 18 O 4.065936 5.427412 3.528686 3.455265 4.503647 19 O 3.424996 3.679942 4.413406 4.308200 3.956237 11 12 13 14 15 11 C 0.000000 12 H 1.080106 0.000000 13 H 1.079536 1.799892 0.000000 14 C 2.942150 2.699081 4.021637 0.000000 15 H 2.700152 2.080548 3.722307 1.080152 0.000000 16 H 4.022559 3.722702 5.102019 1.080459 1.801251 17 S 3.965531 4.606774 4.289297 4.523843 4.953616 18 O 4.801123 5.606613 4.879614 5.751099 6.203646 19 O 4.378370 4.802099 4.983703 3.966838 4.538087 16 17 18 19 16 H 0.000000 17 S 5.153375 0.000000 18 O 6.412935 1.409391 0.000000 19 O 4.338294 1.408278 2.619415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3353660 0.7534586 0.7375342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2722314152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.121342263529E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=9.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257203 -0.000022890 0.000235354 2 6 -0.000184790 -0.000013548 0.000168042 3 6 -0.000177831 -0.000020455 0.000186875 4 6 -0.000226159 -0.000035242 0.000242701 5 6 -0.000264531 -0.000048573 0.000271604 6 6 -0.000288124 -0.000037064 0.000277992 7 1 -0.000023941 -0.000000940 0.000021720 8 1 -0.000017542 -0.000003113 0.000020445 9 1 -0.000023604 -0.000004883 0.000024829 10 1 -0.000029019 -0.000002736 0.000026637 11 6 -0.000130817 -0.000015489 0.000150323 12 1 -0.000007410 -0.000000319 0.000009312 13 1 -0.000010771 -0.000001661 0.000013571 14 6 -0.000124504 0.000007066 0.000104221 15 1 -0.000004982 0.000000196 0.000005124 16 1 -0.000011340 0.000001277 0.000008178 17 16 0.001041271 0.000090588 -0.001091462 18 8 0.000030386 0.000107060 -0.000009072 19 8 0.000710912 0.000000725 -0.000666394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091462 RMS 0.000264507 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 = 0.008708230 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 9.70085 # 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 -1.154645 -1.659058 0.519228 2 6 0 -1.797615 -0.419494 0.047313 3 6 0 -1.252865 0.866631 0.559205 4 6 0 -0.115681 0.788570 1.492972 5 6 0 0.413794 -0.387669 1.882874 6 6 0 -0.118441 -1.648120 1.379669 7 1 0 -1.557690 -2.593171 0.125403 8 1 0 0.270222 1.736931 1.868971 9 1 0 1.251786 -0.439782 2.578552 10 1 0 0.355671 -2.565614 1.724584 11 6 0 -1.751274 2.062132 0.201975 12 1 0 -2.583700 2.185691 -0.475083 13 1 0 -1.365782 3.001077 0.569639 14 6 0 -2.827127 -0.480875 -0.813586 15 1 0 -3.340192 0.387980 -1.199034 16 1 0 -3.224625 -1.409535 -1.196933 17 16 0 1.624622 0.370385 -1.066286 18 8 0 2.802982 0.623121 -0.335936 19 8 0 1.046854 -0.723985 -1.737960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473986 0.000000 3 C 2.527914 1.487583 0.000000 4 C 2.831697 2.525520 1.473500 0.000000 5 C 2.436383 2.874131 2.470450 1.347556 0.000000 6 C 1.346921 2.470692 2.878202 2.439324 1.457815 7 H 1.090922 2.188272 3.500190 3.922475 3.440885 8 H 3.922346 3.499223 2.189225 1.090727 2.129491 9 H 3.393871 3.963134 3.472427 2.134783 1.090373 10 H 2.134428 3.472134 3.965577 3.395051 2.184463 11 C 3.782046 2.486873 1.343595 2.442089 3.676203 12 H 4.220539 2.770887 2.140279 3.452000 4.600773 13 H 4.665188 3.487064 2.137457 2.703790 4.046613 14 C 2.441660 1.343431 2.485684 3.779370 4.217007 15 H 3.452450 2.141247 2.770820 4.219578 4.918557 16 H 2.700423 2.136512 3.486085 4.661844 4.875193 17 S 3.789039 3.684524 3.341917 3.123033 3.276933 18 O 4.647845 4.732803 4.160585 3.448314 3.413654 19 O 3.288747 3.372080 3.618802 3.752097 3.691112 6 7 8 9 10 6 C 0.000000 7 H 2.130198 0.000000 8 H 3.442244 5.013091 0.000000 9 H 2.185160 4.306760 2.490994 0.000000 10 H 1.088828 2.493811 4.305815 2.459969 0.000000 11 C 4.221265 4.659956 2.640280 4.574501 5.307880 12 H 4.920946 4.924510 3.720329 5.561362 6.004443 13 H 4.881295 5.615139 2.441893 4.767274 5.940148 14 C 3.675568 2.637226 4.659222 5.305263 4.573690 15 H 4.601640 3.717353 4.926197 6.003466 5.561535 16 H 4.042793 2.434797 5.613731 5.935736 4.763434 17 S 3.618746 4.508869 3.509641 3.752362 4.244912 18 O 4.078792 5.438091 3.537946 3.468460 4.516979 19 O 3.454207 3.708049 4.434999 4.330710 3.982279 11 12 13 14 15 11 C 0.000000 12 H 1.080096 0.000000 13 H 1.079536 1.799896 0.000000 14 C 2.942059 2.698966 4.021546 0.000000 15 H 2.700051 2.080420 3.722200 1.080147 0.000000 16 H 4.022460 3.722567 5.101919 1.080449 1.801228 17 S 3.983361 4.621129 4.305729 4.539445 4.966619 18 O 4.806387 5.610466 4.883988 5.757177 6.207964 19 O 4.399468 4.820995 5.002191 3.990150 4.557749 16 17 18 19 16 H 0.000000 17 S 5.167241 0.000000 18 O 6.419116 1.409191 0.000000 19 O 4.359842 1.408051 2.619991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3299389 0.7477638 0.7321271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8376926311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.122643573609E-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 -0.000222527 -0.000017008 0.000202644 2 6 -0.000167837 -0.000008688 0.000153765 3 6 -0.000169615 -0.000015442 0.000180297 4 6 -0.000223949 -0.000029284 0.000242240 5 6 -0.000253306 -0.000041618 0.000263258 6 6 -0.000258996 -0.000030106 0.000249043 7 1 -0.000019754 -0.000000815 0.000017339 8 1 -0.000018462 -0.000002468 0.000021662 9 1 -0.000023234 -0.000004250 0.000024669 10 1 -0.000025454 -0.000002418 0.000023275 11 6 -0.000124611 -0.000011309 0.000143982 12 1 -0.000006243 -0.000000090 0.000008461 13 1 -0.000010818 -0.000001288 0.000013505 14 6 -0.000116299 0.000009170 0.000099429 15 1 -0.000005775 0.000000690 0.000005805 16 1 -0.000010041 0.000001391 0.000007275 17 16 0.000987458 0.000079560 -0.001034951 18 8 0.000010444 0.000091732 -0.000016410 19 8 0.000659020 -0.000017759 -0.000605289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034951 RMS 0.000248005 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 = 0.009807115 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 10.00401 # 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 -1.161523 -1.659541 0.525495 2 6 0 -1.802861 -0.419689 0.052260 3 6 0 -1.258343 0.866136 0.565126 4 6 0 -0.123099 0.787596 1.501161 5 6 0 0.405489 -0.388808 1.891516 6 6 0 -0.126634 -1.649014 1.387480 7 1 0 -1.564803 -2.593490 0.131568 8 1 0 0.262779 1.735785 1.877516 9 1 0 1.242590 -0.441349 2.588166 10 1 0 0.346358 -2.566731 1.733365 11 6 0 -1.755339 2.061859 0.206666 12 1 0 -2.586301 2.185814 -0.472101 13 1 0 -1.370035 3.000616 0.575007 14 6 0 -2.830942 -0.480551 -0.810395 15 1 0 -3.342850 0.388568 -1.196772 16 1 0 -3.228421 -1.408998 -1.194248 17 16 0 1.635802 0.371060 -1.079458 18 8 0 2.804823 0.625731 -0.335268 19 8 0 1.062646 -0.724637 -1.752478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473940 0.000000 3 C 2.527843 1.487574 0.000000 4 C 2.831735 2.525559 1.473468 0.000000 5 C 2.436453 2.874131 2.470330 1.347482 0.000000 6 C 1.346894 2.470584 2.878021 2.439262 1.457850 7 H 1.090905 2.188235 3.500129 3.922504 3.440944 8 H 3.922351 3.499214 2.189171 1.090692 2.129427 9 H 3.393871 3.963087 3.472301 2.134711 1.090330 10 H 2.134396 3.472037 3.965403 3.394969 2.184458 11 C 3.781942 2.486802 1.343597 2.442063 3.676094 12 H 4.220420 2.770808 2.140295 3.451976 4.600671 13 H 4.665083 3.486989 2.137424 2.703715 4.046465 14 C 2.441635 1.343439 2.485698 3.779405 4.217017 15 H 3.452410 2.141244 2.770834 4.219580 4.918524 16 H 2.700436 2.136524 3.486093 4.661897 4.875247 17 S 3.811069 3.705465 3.365387 3.150687 3.304202 18 O 4.657820 4.740658 4.168671 3.459971 3.427048 19 O 3.318153 3.400177 3.645386 3.778757 3.717974 6 7 8 9 10 6 C 0.000000 7 H 2.130183 0.000000 8 H 3.442186 5.013085 0.000000 9 H 2.185149 4.306743 2.490978 0.000000 10 H 1.088836 2.493793 4.305742 2.459911 0.000000 11 C 4.221087 4.659852 2.640239 4.574404 5.307710 12 H 4.920762 4.924390 3.720280 5.561261 6.004269 13 H 4.881108 5.615033 2.441805 4.767153 5.939963 14 C 3.675492 2.637217 4.659198 5.305226 4.573631 15 H 4.601536 3.717339 4.926134 6.003397 5.561452 16 H 4.042772 2.434838 5.613722 5.935734 4.763434 17 S 3.643167 4.527584 3.534312 3.777048 4.266762 18 O 4.090937 5.447472 3.548327 3.482198 4.529361 19 O 3.482556 3.734398 4.457614 4.353599 4.007179 11 12 13 14 15 11 C 0.000000 12 H 1.080087 0.000000 13 H 1.079536 1.799900 0.000000 14 C 2.941970 2.698851 4.021457 0.000000 15 H 2.699951 2.080290 3.722095 1.080141 0.000000 16 H 4.022361 3.722430 5.101819 1.080438 1.801206 17 S 4.001594 4.635555 4.322832 4.555156 4.980065 18 O 4.811573 5.613982 4.888571 5.762938 6.212272 19 O 4.420842 4.839928 5.021219 4.013368 4.577819 16 17 18 19 16 H 0.000000 17 S 5.180970 0.000000 18 O 6.424796 1.409002 0.000000 19 O 4.381007 1.407841 2.620527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3245668 0.7421549 0.7267341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4082146121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.123859228361E-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=4.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190978 -0.000011692 0.000173422 2 6 -0.000152293 -0.000004268 0.000141001 3 6 -0.000161928 -0.000010833 0.000174384 4 6 -0.000221971 -0.000023797 0.000241764 5 6 -0.000242997 -0.000035374 0.000255510 6 6 -0.000232286 -0.000023543 0.000222825 7 1 -0.000015898 -0.000000530 0.000013523 8 1 -0.000019397 -0.000001993 0.000022723 9 1 -0.000022955 -0.000003703 0.000024450 10 1 -0.000022181 -0.000002075 0.000020240 11 6 -0.000118543 -0.000007485 0.000137887 12 1 -0.000005039 0.000000108 0.000007733 13 1 -0.000010842 -0.000000980 0.000013376 14 6 -0.000108606 0.000011155 0.000094969 15 1 -0.000006430 0.000001093 0.000006406 16 1 -0.000008829 0.000001542 0.000006462 17 16 0.000936316 0.000067381 -0.000980465 18 8 -0.000008192 0.000078450 -0.000023458 19 8 0.000613048 -0.000033456 -0.000552751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980465 RMS 0.000232996 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 = 0.010967239 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 10.30716 # 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 -1.167823 -1.659870 0.531178 2 6 0 -1.807944 -0.419763 0.057096 3 6 0 -1.263932 0.865761 0.571233 4 6 0 -0.130930 0.786742 1.509894 5 6 0 0.396985 -0.389811 1.900471 6 6 0 -0.134450 -1.649750 1.394946 7 1 0 -1.570867 -2.593630 0.136604 8 1 0 0.254519 1.734744 1.887064 9 1 0 1.232963 -0.442779 2.598368 10 1 0 0.337696 -2.567665 1.741484 11 6 0 -1.759463 2.061701 0.211461 12 1 0 -2.588709 2.186049 -0.469314 13 1 0 -1.374548 3.000267 0.580696 14 6 0 -2.834740 -0.480132 -0.807135 15 1 0 -3.345835 0.389222 -1.194041 16 1 0 -3.231995 -1.408361 -1.191716 17 16 0 1.647027 0.371592 -1.092840 18 8 0 2.806377 0.628211 -0.334661 19 8 0 1.078355 -0.725698 -1.766664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473898 0.000000 3 C 2.527777 1.487568 0.000000 4 C 2.831774 2.525600 1.473439 0.000000 5 C 2.436522 2.874133 2.470219 1.347413 0.000000 6 C 1.346870 2.470484 2.877851 2.439205 1.457883 7 H 1.090890 2.188202 3.500072 3.922532 3.441000 8 H 3.922357 3.499205 2.189117 1.090658 2.129368 9 H 3.393872 3.963043 3.472181 2.134644 1.090287 10 H 2.134366 3.471947 3.965239 3.394893 2.184454 11 C 3.781845 2.486733 1.343599 2.442041 3.675994 12 H 4.220307 2.770732 2.140311 3.451956 4.600576 13 H 4.664983 3.486917 2.137391 2.703643 4.046327 14 C 2.441613 1.343447 2.485712 3.779442 4.217029 15 H 3.452375 2.141240 2.770849 4.219586 4.918495 16 H 2.700449 2.136534 3.486100 4.661950 4.875301 17 S 3.832448 3.726315 3.389252 3.179262 3.332005 18 O 4.666826 4.748019 4.176661 3.472073 3.440547 19 O 3.346352 3.427889 3.672168 3.806006 3.744992 6 7 8 9 10 6 C 0.000000 7 H 2.130171 0.000000 8 H 3.442132 5.013079 0.000000 9 H 2.185137 4.306728 2.490966 0.000000 10 H 1.088843 2.493777 4.305675 2.459857 0.000000 11 C 4.220920 4.659751 2.640202 4.574315 5.307549 12 H 4.920590 4.924274 3.720234 5.561168 6.004105 13 H 4.880932 5.614930 2.441722 4.767041 5.939787 14 C 3.675422 2.637213 4.659174 5.305191 4.573576 15 H 4.601440 3.717329 4.926072 6.003331 5.561375 16 H 4.042756 2.434881 5.613713 5.935734 4.763438 17 S 3.667229 4.545209 3.560490 3.802587 4.288004 18 O 4.102330 5.455513 3.559840 3.496471 4.540748 19 O 3.510063 3.758986 4.481317 4.376922 4.030945 11 12 13 14 15 11 C 0.000000 12 H 1.080077 0.000000 13 H 1.079537 1.799905 0.000000 14 C 2.941883 2.698736 4.021369 0.000000 15 H 2.699852 2.080158 3.721991 1.080135 0.000000 16 H 4.022262 3.722293 5.101720 1.080427 1.801185 17 S 4.020179 4.650000 4.340572 4.570919 4.993919 18 O 4.816642 5.617112 4.893329 5.768350 6.216540 19 O 4.442498 4.858884 5.040798 4.036498 4.598305 16 17 18 19 16 H 0.000000 17 S 5.194504 0.000000 18 O 6.429938 1.408823 0.000000 19 O 4.401785 1.407648 2.621023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3192506 0.7366388 0.7213706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9842411882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.124998159571E-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 -0.000162367 -0.000006870 0.000147361 2 6 -0.000138016 -0.000000294 0.000129523 3 6 -0.000154582 -0.000006628 0.000168837 4 6 -0.000219786 -0.000018814 0.000240716 5 6 -0.000233341 -0.000029841 0.000247927 6 6 -0.000207845 -0.000017329 0.000199107 7 1 -0.000012350 -0.000000058 0.000010239 8 1 -0.000020297 -0.000001720 0.000023541 9 1 -0.000022741 -0.000003247 0.000024122 10 1 -0.000019199 -0.000001680 0.000017512 11 6 -0.000112688 -0.000004003 0.000132066 12 1 -0.000003825 0.000000278 0.000007147 13 1 -0.000010849 -0.000000738 0.000013188 14 6 -0.000101481 0.000012996 0.000090837 15 1 -0.000006955 0.000001388 0.000006945 16 1 -0.000007715 0.000001730 0.000005749 17 16 0.000887018 0.000054337 -0.000927107 18 8 -0.000025390 0.000067026 -0.000030180 19 8 0.000572409 -0.000046531 -0.000507531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927107 RMS 0.000219174 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 = 0.012163528 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 10.61032 # 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 -1.173531 -1.660042 0.536274 2 6 0 -1.812855 -0.419712 0.061818 3 6 0 -1.269623 0.865511 0.577519 4 6 0 -0.139163 0.786015 1.519157 5 6 0 0.388295 -0.390674 1.909724 6 6 0 -0.141871 -1.650322 1.402057 7 1 0 -1.575871 -2.593588 0.140520 8 1 0 0.245448 1.733810 1.897601 9 1 0 1.222921 -0.444063 2.609142 10 1 0 0.329708 -2.568412 1.748929 11 6 0 -1.763634 2.061662 0.216353 12 1 0 -2.590913 2.186401 -0.466725 13 1 0 -1.379307 3.000033 0.586695 14 6 0 -2.838514 -0.479614 -0.803804 15 1 0 -3.349144 0.389945 -1.190845 16 1 0 -3.235342 -1.407621 -1.189334 17 16 0 1.658257 0.371955 -1.106376 18 8 0 2.807626 0.630574 -0.334124 19 8 0 1.094002 -0.727159 -1.780574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473860 0.000000 3 C 2.527717 1.487564 0.000000 4 C 2.831814 2.525640 1.473412 0.000000 5 C 2.436589 2.874137 2.470115 1.347350 0.000000 6 C 1.346848 2.470391 2.877691 2.439151 1.457915 7 H 1.090875 2.188172 3.500018 3.922561 3.441056 8 H 3.922365 3.499195 2.189064 1.090625 2.129315 9 H 3.393872 3.963002 3.472067 2.134580 1.090245 10 H 2.134338 3.471863 3.965084 3.394822 2.184452 11 C 3.781752 2.486668 1.343601 2.442023 3.675902 12 H 4.220202 2.770660 2.140328 3.451940 4.600490 13 H 4.664888 3.486848 2.137357 2.703575 4.046198 14 C 2.441595 1.343453 2.485726 3.779479 4.217042 15 H 3.452344 2.141236 2.770863 4.219592 4.918470 16 H 2.700463 2.136542 3.486108 4.662004 4.875355 17 S 3.853094 3.747003 3.413441 3.208674 3.360248 18 O 4.674840 4.754862 4.184525 3.484592 3.454123 19 O 3.373390 3.455250 3.699178 3.833877 3.772207 6 7 8 9 10 6 C 0.000000 7 H 2.130161 0.000000 8 H 3.442082 5.013075 0.000000 9 H 2.185125 4.306714 2.490958 0.000000 10 H 1.088850 2.493761 4.305615 2.459807 0.000000 11 C 4.220762 4.659652 2.640169 4.574233 5.307396 12 H 4.920427 4.924161 3.720191 5.561081 6.003949 13 H 4.880765 5.614829 2.441644 4.766936 5.939621 14 C 3.675360 2.637215 4.659148 5.305160 4.573528 15 H 4.601351 3.717325 4.926009 6.003269 5.561304 16 H 4.042743 2.434928 5.613702 5.935736 4.763444 17 S 3.690840 4.561664 3.588113 3.828900 4.308545 18 O 4.112948 5.462193 3.572461 3.511260 4.551120 19 O 3.536771 3.781849 4.506149 4.400723 4.053609 11 12 13 14 15 11 C 0.000000 12 H 1.080068 0.000000 13 H 1.079537 1.799911 0.000000 14 C 2.941797 2.698623 4.021283 0.000000 15 H 2.699756 2.080028 3.721889 1.080128 0.000000 16 H 4.022164 3.722156 5.101623 1.080417 1.801166 17 S 4.039067 4.664420 4.358907 4.586684 5.008146 18 O 4.821561 5.619822 4.898229 5.773388 6.220746 19 O 4.464451 4.877871 5.060945 4.059562 4.619226 16 17 18 19 16 H 0.000000 17 S 5.207790 0.000000 18 O 6.434522 1.408653 0.000000 19 O 4.422195 1.407472 2.621480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139953 0.7312217 0.7160489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5661517208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.126067559772E-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 -0.000136549 -0.000002487 0.000124194 2 6 -0.000124898 0.000003239 0.000119135 3 6 -0.000147425 -0.000002829 0.000163413 4 6 -0.000217036 -0.000014345 0.000238658 5 6 -0.000224056 -0.000025012 0.000240102 6 6 -0.000185477 -0.000011432 0.000177618 7 1 -0.000009095 0.000000607 0.000007455 8 1 -0.000021118 -0.000001659 0.000024061 9 1 -0.000022556 -0.000002883 0.000023644 10 1 -0.000016498 -0.000001220 0.000015062 11 6 -0.000107082 -0.000000847 0.000126500 12 1 -0.000002635 0.000000422 0.000006714 13 1 -0.000010840 -0.000000559 0.000012938 14 6 -0.000094931 0.000014674 0.000086996 15 1 -0.000007351 0.000001565 0.000007428 16 1 -0.000006706 0.000001954 0.000005134 17 16 0.000838760 0.000040730 -0.000874038 18 8 -0.000040991 0.000057274 -0.000036544 19 8 0.000536485 -0.000057192 -0.000468468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874038 RMS 0.000206247 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 = 0.013379794 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 10.91348 # 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 -1.178646 -1.660053 0.540790 2 6 0 -1.817590 -0.419533 0.066426 3 6 0 -1.275405 0.865388 0.583970 4 6 0 -0.147778 0.785414 1.528921 5 6 0 0.379440 -0.391394 1.919251 6 6 0 -0.148885 -1.650727 1.408807 7 1 0 -1.579824 -2.593362 0.143340 8 1 0 0.235591 1.732986 1.909088 9 1 0 1.212484 -0.445201 2.620456 10 1 0 0.322404 -2.568966 1.755701 11 6 0 -1.767847 2.061744 0.221340 12 1 0 -2.592914 2.186874 -0.464323 13 1 0 -1.384299 2.999917 0.592992 14 6 0 -2.842264 -0.478997 -0.800402 15 1 0 -3.352773 0.390740 -1.187187 16 1 0 -3.238465 -1.406777 -1.187091 17 16 0 1.669452 0.372122 -1.120002 18 8 0 2.808555 0.632836 -0.333664 19 8 0 1.109620 -0.729002 -1.794272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473825 0.000000 3 C 2.527662 1.487561 0.000000 4 C 2.831854 2.525680 1.473387 0.000000 5 C 2.436654 2.874142 2.470018 1.347291 0.000000 6 C 1.346828 2.470304 2.877540 2.439101 1.457945 7 H 1.090860 2.188145 3.499968 3.922590 3.441110 8 H 3.922374 3.499185 2.189012 1.090593 2.129269 9 H 3.393873 3.962963 3.471960 2.134520 1.090204 10 H 2.134310 3.471784 3.964938 3.394756 2.184451 11 C 3.781663 2.486606 1.343603 2.442009 3.675817 12 H 4.220100 2.770591 2.140344 3.451926 4.600410 13 H 4.664797 3.486782 2.137324 2.703511 4.046076 14 C 2.441581 1.343460 2.485740 3.779515 4.217057 15 H 3.452316 2.141232 2.770875 4.219598 4.918446 16 H 2.700478 2.136549 3.486115 4.662056 4.875408 17 S 3.872935 3.767465 3.437879 3.238816 3.388827 18 O 4.681856 4.761173 4.192238 3.497486 3.467748 19 O 3.399342 3.482316 3.726453 3.862397 3.799657 6 7 8 9 10 6 C 0.000000 7 H 2.130153 0.000000 8 H 3.442038 5.013072 0.000000 9 H 2.185112 4.306702 2.490957 0.000000 10 H 1.088858 2.493747 4.305562 2.459761 0.000000 11 C 4.220611 4.659554 2.640140 4.574156 5.307249 12 H 4.920272 4.924049 3.720152 5.561001 6.003798 13 H 4.880604 5.614729 2.441571 4.766837 5.939460 14 C 3.675302 2.637223 4.659120 5.305129 4.573484 15 H 4.601269 3.717326 4.925942 6.003209 5.561239 16 H 4.042735 2.434979 5.613689 5.935738 4.763454 17 S 3.713912 4.576889 3.617084 3.855887 4.328303 18 O 4.122781 5.467518 3.586141 3.526532 4.560475 19 O 3.562741 3.803062 4.532128 4.425035 4.075228 11 12 13 14 15 11 C 0.000000 12 H 1.080058 0.000000 13 H 1.079538 1.799917 0.000000 14 C 2.941716 2.698516 4.021200 0.000000 15 H 2.699666 2.079908 3.721792 1.080122 0.000000 16 H 4.022068 3.722023 5.101527 1.080407 1.801147 17 S 4.058207 4.678782 4.377790 4.602405 5.022709 18 O 4.826309 5.622096 4.903242 5.778042 6.224876 19 O 4.486732 4.896922 5.081682 4.082605 4.640617 16 17 18 19 16 H 0.000000 17 S 5.220788 0.000000 18 O 6.438541 1.408494 0.000000 19 O 4.442284 1.407311 2.621900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3088093 0.7259077 0.7107783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1542249191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo IRC PM6.chk" B after Tr= -0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 0.000022 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127072970811E-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 -0.000113382 0.000001506 0.000103664 2 6 -0.000112852 0.000006336 0.000109667 3 6 -0.000140346 0.000000561 0.000157908 4 6 -0.000213442 -0.000010388 0.000235271 5 6 -0.000214866 -0.000020856 0.000231686 6 6 -0.000164987 -0.000005841 0.000158079 7 1 -0.000006132 0.000001455 0.000005142 8 1 -0.000021817 -0.000001800 0.000024249 9 1 -0.000022369 -0.000002606 0.000022986 10 1 -0.000014063 -0.000000690 0.000012868 11 6 -0.000101740 0.000002001 0.000121160 12 1 -0.000001499 0.000000545 0.000006427 13 1 -0.000010807 -0.000000437 0.000012627 14 6 -0.000088933 0.000016178 0.000083387 15 1 -0.000007621 0.000001619 0.000007860 16 1 -0.000005803 0.000002209 0.000004615 17 16 0.000790832 0.000026794 -0.000820591 18 8 -0.000054858 0.000049018 -0.000042538 19 8 0.000504684 -0.000065602 -0.000434469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820591 RMS 0.000193956 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 = 0.014614056 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 11.21663 # 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 -1.183174 -1.659899 0.544742 2 6 0 -1.822150 -0.419225 0.070922 3 6 0 -1.281268 0.865393 0.590574 4 6 0 -0.156748 0.784941 1.539145 5 6 0 0.370442 -0.391969 1.929020 6 6 0 -0.155491 -1.650963 1.415194 7 1 0 -1.582750 -2.592946 0.145105 8 1 0 0.224987 1.732272 1.921465 9 1 0 1.201686 -0.446193 2.632263 10 1 0 0.315780 -2.569325 1.761809 11 6 0 -1.772098 2.061950 0.226419 12 1 0 -2.594723 2.187470 -0.462084 13 1 0 -1.389515 2.999922 0.599576 14 6 0 -2.845993 -0.478278 -0.796925 15 1 0 -3.356719 0.391605 -1.183076 16 1 0 -3.241378 -1.405827 -1.184974 17 16 0 1.680571 0.372073 -1.133655 18 8 0 2.809160 0.635018 -0.333292 19 8 0 1.125255 -0.731213 -1.807824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473793 0.000000 3 C 2.527611 1.487560 0.000000 4 C 2.831895 2.525719 1.473365 0.000000 5 C 2.436718 2.874148 2.469927 1.347237 0.000000 6 C 1.346811 2.470222 2.877397 2.439055 1.457973 7 H 1.090847 2.188122 3.499920 3.922620 3.441164 8 H 3.922385 3.499174 2.188961 1.090562 2.129228 9 H 3.393874 3.962925 3.471859 2.134465 1.090164 10 H 2.134285 3.471710 3.964799 3.394695 2.184450 11 C 3.781576 2.486547 1.343604 2.441999 3.675737 12 H 4.220002 2.770527 2.140360 3.451917 4.600335 13 H 4.664709 3.486719 2.137291 2.703451 4.045960 14 C 2.441570 1.343465 2.485753 3.779547 4.217069 15 H 3.452292 2.141228 2.770886 4.219599 4.918420 16 H 2.700494 2.136554 3.486121 4.662105 4.875459 17 S 3.891909 3.787639 3.462487 3.269565 3.417627 18 O 4.687890 4.766953 4.199785 3.510712 3.481393 19 O 3.424306 3.509162 3.754040 3.891587 3.827379 6 7 8 9 10 6 C 0.000000 7 H 2.130147 0.000000 8 H 3.441997 5.013070 0.000000 9 H 2.185098 4.306690 2.490960 0.000000 10 H 1.088865 2.493733 4.305515 2.459717 0.000000 11 C 4.220465 4.659455 2.640116 4.574085 5.307105 12 H 4.920121 4.923936 3.720118 5.560925 6.003651 13 H 4.880448 5.614628 2.441504 4.766744 5.939303 14 C 3.675250 2.637238 4.659086 5.305097 4.573445 15 H 4.601190 3.717335 4.925868 6.003147 5.561178 16 H 4.042730 2.435037 5.613671 5.935739 4.763468 17 S 3.736365 4.590841 3.647276 3.883430 4.347204 18 O 4.131835 5.471515 3.600811 3.542246 4.568829 19 O 3.588049 3.822731 4.559258 4.449882 4.095874 11 12 13 14 15 11 C 0.000000 12 H 1.080048 0.000000 13 H 1.079540 1.799924 0.000000 14 C 2.941639 2.698419 4.021121 0.000000 15 H 2.699584 2.079807 3.721700 1.080116 0.000000 16 H 4.021976 3.721896 5.101434 1.080398 1.801130 17 S 4.077549 4.693060 4.397170 4.618036 5.037570 18 O 4.830873 5.623935 4.908348 5.782312 6.228920 19 O 4.509386 4.916092 5.103039 4.105692 4.662523 16 17 18 19 16 H 0.000000 17 S 5.233463 0.000000 18 O 6.442004 1.408345 0.000000 19 O 4.462121 1.407167 2.622283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3037034 0.7206986 0.7055654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7486234683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo IRC PM6.chk" B after Tr= -0.000471 0.000010 0.000502 Rot= 1.000000 -0.000028 0.000023 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128018471645E-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 -0.000092737 0.000005143 0.000085547 2 6 -0.000101803 0.000009008 0.000100972 3 6 -0.000133276 0.000003547 0.000152182 4 6 -0.000208811 -0.000006924 0.000230361 5 6 -0.000205540 -0.000017328 0.000222430 6 6 -0.000146182 -0.000000560 0.000140227 7 1 -0.000003461 0.000002461 0.000003265 8 1 -0.000022360 -0.000002121 0.000024098 9 1 -0.000022142 -0.000002406 0.000022132 10 1 -0.000011875 -0.000000097 0.000010904 11 6 -0.000096651 0.000004560 0.000115999 12 1 -0.000000449 0.000000649 0.000006271 13 1 -0.000010747 -0.000000367 0.000012257 14 6 -0.000083443 0.000017498 0.000079953 15 1 -0.000007766 0.000001553 0.000008238 16 1 -0.000005005 0.000002487 0.000004181 17 16 0.000742647 0.000012759 -0.000766334 18 8 -0.000066856 0.000042073 -0.000048137 19 8 0.000476458 -0.000071935 -0.000404548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766334 RMS 0.000182092 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 = 0.015871291 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 11.51980 # 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 -1.187134 -1.659577 0.548150 2 6 0 -1.826540 -0.418786 0.075308 3 6 0 -1.287204 0.865526 0.597315 4 6 0 -0.166042 0.784592 1.549781 5 6 0 0.361324 -0.392402 1.938991 6 6 0 -0.161689 -1.651026 1.421218 7 1 0 -1.584688 -2.592336 0.145867 8 1 0 0.213682 1.731662 1.934658 9 1 0 1.190562 -0.447043 2.644506 10 1 0 0.309828 -2.569484 1.767265 11 6 0 -1.776391 2.062281 0.231597 12 1 0 -2.596363 2.188192 -0.459978 13 1 0 -1.394947 3.000047 0.606438 14 6 0 -2.849708 -0.477457 -0.793368 15 1 0 -3.360979 0.392541 -1.178520 16 1 0 -3.244098 -1.404771 -1.182963 17 16 0 1.691573 0.371785 -1.147267 18 8 0 2.809440 0.637140 -0.333018 19 8 0 1.140968 -0.733776 -1.821301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473764 0.000000 3 C 2.527563 1.487560 0.000000 4 C 2.831935 2.525756 1.473345 0.000000 5 C 2.436780 2.874154 2.469843 1.347188 0.000000 6 C 1.346796 2.470145 2.877261 2.439012 1.458000 7 H 1.090835 2.188102 3.499873 3.922649 3.441216 8 H 3.922397 3.499160 2.188912 1.090534 2.129194 9 H 3.393875 3.962888 3.471764 2.134413 1.090125 10 H 2.134260 3.471640 3.964667 3.394639 2.184451 11 C 3.781489 2.486491 1.343606 2.441992 3.675662 12 H 4.219902 2.770468 2.140377 3.451910 4.600265 13 H 4.664620 3.486659 2.137258 2.703395 4.045850 14 C 2.441563 1.343470 2.485764 3.779574 4.217078 15 H 3.452272 2.141224 2.770894 4.219592 4.918390 16 H 2.700514 2.136559 3.486126 4.662149 4.875506 17 S 3.909965 3.807468 3.487185 3.300789 3.446525 18 O 4.692970 4.772213 4.207157 3.524225 3.495032 19 O 3.448400 3.535880 3.781995 3.921467 3.855408 6 7 8 9 10 6 C 0.000000 7 H 2.130144 0.000000 8 H 3.441962 5.013070 0.000000 9 H 2.185084 4.306681 2.490970 0.000000 10 H 1.088872 2.493721 4.305476 2.459675 0.000000 11 C 4.220321 4.659352 2.640098 4.574019 5.306961 12 H 4.919972 4.923817 3.720088 5.560853 6.003502 13 H 4.880294 5.614524 2.441445 4.766655 5.939146 14 C 3.675200 2.637261 4.659045 5.305062 4.573410 15 H 4.601115 3.717351 4.925782 6.003079 5.561121 16 H 4.042727 2.435105 5.613646 5.935737 4.763485 17 S 3.758119 4.603488 3.678545 3.911399 4.365179 18 O 4.140127 5.474231 3.616392 3.558352 4.576208 19 O 3.612781 3.840989 4.587534 4.475278 4.115631 11 12 13 14 15 11 C 0.000000 12 H 1.080039 0.000000 13 H 1.079542 1.799932 0.000000 14 C 2.941570 2.698336 4.021048 0.000000 15 H 2.699515 2.079736 3.721619 1.080110 0.000000 16 H 4.021889 3.721781 5.101347 1.080388 1.801114 17 S 4.097050 4.707239 4.416995 4.633540 5.052692 18 O 4.835252 5.625352 4.913530 5.786208 6.232878 19 O 4.532472 4.935457 5.125057 4.128903 4.685006 16 17 18 19 16 H 0.000000 17 S 5.245787 0.000000 18 O 6.444930 1.408205 0.000000 19 O 4.481798 1.407037 2.622631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986908 0.7155941 0.7004144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3493989813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.128906946164E-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 -0.000074486 0.000008452 0.000069621 2 6 -0.000091684 0.000011277 0.000092932 3 6 -0.000126176 0.000006137 0.000146143 4 6 -0.000203054 -0.000003934 0.000223869 5 6 -0.000195904 -0.000014366 0.000212182 6 6 -0.000128887 0.000004398 0.000123844 7 1 -0.000001084 0.000003589 0.000001785 8 1 -0.000022724 -0.000002593 0.000023613 9 1 -0.000021835 -0.000002274 0.000021077 10 1 -0.000009916 0.000000549 0.000009140 11 6 -0.000091807 0.000006846 0.000110973 12 1 0.000000493 0.000000741 0.000006228 13 1 -0.000010657 -0.000000342 0.000011830 14 6 -0.000078406 0.000018628 0.000076633 15 1 -0.000007792 0.000001380 0.000008560 16 1 -0.000004308 0.000002777 0.000003822 17 16 0.000693775 -0.000001142 -0.000711125 18 8 -0.000076840 0.000036262 -0.000053279 19 8 0.000451290 -0.000076384 -0.000377847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711125 RMS 0.000170503 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 = 0.017158643 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 11.82296 # 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 -1.190548 -1.659083 0.551037 2 6 0 -1.830771 -0.418215 0.079590 3 6 0 -1.293208 0.865789 0.604182 4 6 0 -0.175628 0.784365 1.560779 5 6 0 0.352114 -0.392695 1.949123 6 6 0 -0.167485 -1.650915 1.426878 7 1 0 -1.585689 -2.591525 0.145684 8 1 0 0.201731 1.731154 1.948589 9 1 0 1.179155 -0.447754 2.657119 10 1 0 0.304533 -2.569442 1.772082 11 6 0 -1.780732 2.062739 0.236878 12 1 0 -2.597862 2.189043 -0.457965 13 1 0 -1.400589 3.000294 0.613572 14 6 0 -2.853421 -0.476534 -0.789726 15 1 0 -3.365553 0.393547 -1.173529 16 1 0 -3.246650 -1.403608 -1.181038 17 16 0 1.702418 0.371241 -1.160772 18 8 0 2.809401 0.639221 -0.332855 19 8 0 1.156827 -0.736680 -1.834769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473738 0.000000 3 C 2.527517 1.487561 0.000000 4 C 2.831975 2.525790 1.473327 0.000000 5 C 2.436840 2.874159 2.469763 1.347143 0.000000 6 C 1.346782 2.470072 2.877130 2.438972 1.458026 7 H 1.090823 2.188084 3.499827 3.922678 3.441268 8 H 3.922410 3.499144 2.188865 1.090507 2.129166 9 H 3.393876 3.962851 3.471675 2.134366 1.090086 10 H 2.134238 3.471575 3.964540 3.394588 2.184453 11 C 3.781398 2.486438 1.343607 2.441989 3.675590 12 H 4.219798 2.770413 2.140393 3.451907 4.600196 13 H 4.664529 3.486602 2.137225 2.703344 4.045743 14 C 2.441560 1.343475 2.485775 3.779592 4.217081 15 H 3.452255 2.141220 2.770900 4.219573 4.918351 16 H 2.700539 2.136562 3.486131 4.662184 4.875547 17 S 3.927055 3.826900 3.511896 3.332352 3.475394 18 O 4.697133 4.776974 4.214353 3.537982 3.508637 19 O 3.471754 3.562574 3.810389 3.952058 3.883777 6 7 8 9 10 6 C 0.000000 7 H 2.130142 0.000000 8 H 3.441932 5.013072 0.000000 9 H 2.185070 4.306672 2.490987 0.000000 10 H 1.088880 2.493711 4.305444 2.459637 0.000000 11 C 4.220176 4.659241 2.640087 4.573956 5.306814 12 H 4.919822 4.923690 3.720065 5.560784 6.003348 13 H 4.880139 5.614412 2.441397 4.766572 5.938985 14 C 3.675153 2.637295 4.658992 5.305020 4.573379 15 H 4.601041 3.717378 4.925681 6.003002 5.561067 16 H 4.042727 2.435187 5.613611 5.935728 4.763506 17 S 3.779098 4.614809 3.710734 3.939651 4.382161 18 O 4.147678 5.475723 3.632801 3.574795 4.582646 19 O 3.637028 3.857984 4.616948 4.501227 4.134586 11 12 13 14 15 11 C 0.000000 12 H 1.080029 0.000000 13 H 1.079545 1.799939 0.000000 14 C 2.941510 2.698273 4.020983 0.000000 15 H 2.699464 2.079709 3.721551 1.080105 0.000000 16 H 4.021810 3.721680 5.101266 1.080379 1.801100 17 S 4.116664 4.721308 4.437214 4.648878 5.068036 18 O 4.839454 5.626375 4.918781 5.789749 6.236758 19 O 4.556064 4.955112 5.147789 4.152335 4.708139 16 17 18 19 16 H 0.000000 17 S 5.257735 0.000000 18 O 6.447350 1.408074 0.000000 19 O 4.501419 1.406922 2.622947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937858 0.7105917 0.6953280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9565141734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo IRC PM6.chk" B after Tr= -0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129740398942E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.14D-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 -0.000058494 0.000011456 0.000055674 2 6 -0.000082431 0.000013163 0.000085452 3 6 -0.000119040 0.000008342 0.000139756 4 6 -0.000196152 -0.000001388 0.000215837 5 6 -0.000185857 -0.000011907 0.000200892 6 6 -0.000112947 0.000009018 0.000108744 7 1 0.000000998 0.000004800 0.000000660 8 1 -0.000022893 -0.000003183 0.000022820 9 1 -0.000021426 -0.000002198 0.000019831 10 1 -0.000008167 0.000001234 0.000007555 11 6 -0.000087207 0.000008872 0.000106052 12 1 0.000001312 0.000000824 0.000006267 13 1 -0.000010530 -0.000000354 0.000011351 14 6 -0.000073769 0.000019568 0.000073375 15 1 -0.000007705 0.000001108 0.000008823 16 1 -0.000003705 0.000003071 0.000003529 17 16 0.000644015 -0.000014776 -0.000655118 18 8 -0.000084756 0.000031403 -0.000057924 19 8 0.000428753 -0.000079053 -0.000353576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655118 RMS 0.000159103 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 = 0.018495426 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 = 12.12612 # 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 -1.193441 -1.658413 0.553428 2 6 0 -1.834855 -0.417508 0.083775 3 6 0 -1.299276 0.866182 0.611161 4 6 0 -0.185474 0.784258 1.572086 5 6 0 0.342840 -0.392849 1.959367 6 6 0 -0.172883 -1.650628 1.432170 7 1 0 -1.585804 -2.590506 0.144618 8 1 0 0.189188 1.730741 1.963175 9 1 0 1.167515 -0.448333 2.670028 10 1 0 0.299883 -2.569194 1.776271 11 6 0 -1.785131 2.063324 0.242274 12 1 0 -2.599254 2.190028 -0.456002 13 1 0 -1.406441 3.000664 0.620974 14 6 0 -2.857144 -0.475507 -0.785992 15 1 0 -3.370441 0.394623 -1.168111 16 1 0 -3.249059 -1.402334 -1.179179 17 16 0 1.713062 0.370423 -1.174103 18 8 0 2.809055 0.641283 -0.332818 19 8 0 1.172912 -0.739914 -1.848296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473713 0.000000 3 C 2.527472 1.487562 0.000000 4 C 2.832014 2.525821 1.473311 0.000000 5 C 2.436899 2.874162 2.469689 1.347102 0.000000 6 C 1.346769 2.470001 2.877004 2.438935 1.458051 7 H 1.090812 2.188070 3.499779 3.922706 3.441319 8 H 3.922425 3.499124 2.188819 1.090483 2.129145 9 H 3.393877 3.962812 3.471591 2.134324 1.090049 10 H 2.134217 3.471513 3.964417 3.394540 2.184456 11 C 3.781302 2.486387 1.343607 2.441989 3.675521 12 H 4.219687 2.770363 2.140409 3.451908 4.600128 13 H 4.664432 3.486548 2.137192 2.703299 4.045640 14 C 2.441561 1.343478 2.485783 3.779598 4.217075 15 H 3.452243 2.141215 2.770903 4.219539 4.918301 16 H 2.700568 2.136564 3.486135 4.662210 4.875579 17 S 3.943133 3.845882 3.536541 3.364113 3.504101 18 O 4.700426 4.781264 4.221381 3.551944 3.522181 19 O 3.494502 3.589360 3.839295 3.983381 3.912514 6 7 8 9 10 6 C 0.000000 7 H 2.130143 0.000000 8 H 3.441906 5.013076 0.000000 9 H 2.185056 4.306665 2.491010 0.000000 10 H 1.088888 2.493704 4.305419 2.459601 0.000000 11 C 4.220028 4.659121 2.640085 4.573897 5.306661 12 H 4.919666 4.923549 3.720050 5.560717 6.003186 13 H 4.879981 5.614291 2.441360 4.766493 5.938818 14 C 3.675107 2.637340 4.658926 5.304969 4.573350 15 H 4.600966 3.717416 4.925558 6.002910 5.561014 16 H 4.042729 2.435284 5.613563 5.935709 4.763532 17 S 3.799223 4.624786 3.743684 3.968038 4.398083 18 O 4.154515 5.476056 3.649959 3.591517 4.588176 19 O 3.660877 3.873876 4.647489 4.527725 4.152822 11 12 13 14 15 11 C 0.000000 12 H 1.080019 0.000000 13 H 1.079549 1.799948 0.000000 14 C 2.941463 2.698236 4.020927 0.000000 15 H 2.699437 2.079738 3.721501 1.080100 0.000000 16 H 4.021741 3.721599 5.101194 1.080371 1.801086 17 S 4.136351 4.735262 4.457776 4.664013 5.083565 18 O 4.843499 5.627042 4.924105 5.792962 6.240571 19 O 4.580245 4.975167 5.171293 4.176094 4.732006 16 17 18 19 16 H 0.000000 17 S 5.269283 0.000000 18 O 6.449298 1.407951 0.000000 19 O 4.521100 1.406821 2.623231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2890038 0.7056880 0.6903083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5698792995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo IRC PM6.chk" B after Tr= -0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 0.000025 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130520283017E-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=1.97D-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 -0.000044617 0.000014171 0.000043508 2 6 -0.000073992 0.000014687 0.000078453 3 6 -0.000111892 0.000010177 0.000133030 4 6 -0.000188162 0.000000741 0.000206403 5 6 -0.000175373 -0.000009883 0.000188611 6 6 -0.000098236 0.000013288 0.000094782 7 1 0.000002790 0.000006056 -0.000000151 8 1 -0.000022865 -0.000003864 0.000021753 9 1 -0.000020898 -0.000002168 0.000018421 10 1 -0.000006612 0.000001946 0.000006131 11 6 -0.000082836 0.000010655 0.000101212 12 1 0.000001993 0.000000901 0.000006369 13 1 -0.000010369 -0.000000397 0.000010827 14 6 -0.000069479 0.000020321 0.000070145 15 1 -0.000007513 0.000000750 0.000009027 16 1 -0.000003189 0.000003363 0.000003289 17 16 0.000593320 -0.000028067 -0.000598805 18 8 -0.000090557 0.000027327 -0.000061984 19 8 0.000408488 -0.000080000 -0.000331021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598805 RMS 0.000147865 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 = 0.019888686 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 = 12.42928 # 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 -1.195839 -1.657560 0.555344 2 6 0 -1.838806 -0.416663 0.087867 3 6 0 -1.305408 0.866707 0.618240 4 6 0 -0.195548 0.784268 1.583651 5 6 0 0.333531 -0.392866 1.969674 6 6 0 -0.177886 -1.650161 1.437089 7 1 0 -1.585089 -2.589269 0.142728 8 1 0 0.176107 1.730419 1.978335 9 1 0 1.155693 -0.448785 2.683152 10 1 0 0.295866 -2.568735 1.779835 11 6 0 -1.789604 2.064040 0.247796 12 1 0 -2.600580 2.191151 -0.454044 13 1 0 -1.412504 3.001156 0.628644 14 6 0 -2.860893 -0.474374 -0.782159 15 1 0 -3.375646 0.395768 -1.162274 16 1 0 -3.251352 -1.400948 -1.177364 17 16 0 1.723461 0.369314 -1.187194 18 8 0 2.808417 0.643342 -0.332921 19 8 0 1.189305 -0.743474 -1.861938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473691 0.000000 3 C 2.527427 1.487564 0.000000 4 C 2.832053 2.525847 1.473297 0.000000 5 C 2.436956 2.874162 2.469619 1.347064 0.000000 6 C 1.346758 2.469933 2.876880 2.438901 1.458076 7 H 1.090802 2.188058 3.499729 3.922734 3.441370 8 H 3.922441 3.499100 2.188776 1.090460 2.129130 9 H 3.393878 3.962771 3.471512 2.134286 1.090013 10 H 2.134198 3.471454 3.964296 3.394496 2.184460 11 C 3.781197 2.486340 1.343607 2.441994 3.675452 12 H 4.219566 2.770318 2.140424 3.451912 4.600060 13 H 4.664328 3.486497 2.137160 2.703260 4.045539 14 C 2.441567 1.343480 2.485790 3.779591 4.217058 15 H 3.452235 2.141209 2.770903 4.219486 4.918235 16 H 2.700604 2.136567 3.486138 4.662222 4.875599 17 S 3.958152 3.864361 3.561045 3.395934 3.532512 18 O 4.702896 4.785118 4.228257 3.566078 3.535637 19 O 3.516777 3.616352 3.868793 4.015458 3.941640 6 7 8 9 10 6 C 0.000000 7 H 2.130145 0.000000 8 H 3.441885 5.013080 0.000000 9 H 2.185042 4.306660 2.491041 0.000000 10 H 1.088896 2.493699 4.305400 2.459567 0.000000 11 C 4.219874 4.658986 2.640092 4.573841 5.306499 12 H 4.919502 4.923391 3.720045 5.560652 6.003010 13 H 4.879817 5.614157 2.441337 4.766418 5.938641 14 C 3.675060 2.637399 4.658842 5.304904 4.573324 15 H 4.600889 3.717468 4.925410 6.002800 5.560961 16 H 4.042730 2.435402 5.613499 5.935676 4.763561 17 S 3.818411 4.633402 3.777232 3.996402 4.412869 18 O 4.160661 5.475301 3.667791 3.608453 4.592830 19 O 3.684410 3.888819 4.679146 4.554758 4.170410 11 12 13 14 15 11 C 0.000000 12 H 1.080009 0.000000 13 H 1.079553 1.799957 0.000000 14 C 2.941431 2.698230 4.020884 0.000000 15 H 2.699437 2.079836 3.721473 1.080095 0.000000 16 H 4.021683 3.721542 5.101132 1.080363 1.801073 17 S 4.156070 4.749098 4.478632 4.678907 5.099237 18 O 4.847413 5.627400 4.929511 5.795877 6.244338 19 O 4.605107 4.995740 5.195639 4.200291 4.756699 16 17 18 19 16 H 0.000000 17 S 5.280407 0.000000 18 O 6.450815 1.407837 0.000000 19 O 4.540964 1.406733 2.623486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843613 0.7008786 0.6853571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1893990423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.131247804462E-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 -0.000032709 0.000016614 0.000032925 2 6 -0.000066318 0.000015873 0.000071893 3 6 -0.000104776 0.000011648 0.000126014 4 6 -0.000179210 0.000002474 0.000195784 5 6 -0.000164493 -0.000008227 0.000175466 6 6 -0.000084652 0.000017198 0.000081862 7 1 0.000004298 0.000007322 -0.000000694 8 1 -0.000022648 -0.000004611 0.000020456 9 1 -0.000020245 -0.000002173 0.000016877 10 1 -0.000005233 0.000002677 0.000004848 11 6 -0.000078696 0.000012205 0.000096450 12 1 0.000002531 0.000000973 0.000006504 13 1 -0.000010173 -0.000000465 0.000010266 14 6 -0.000065487 0.000020894 0.000066914 15 1 -0.000007223 0.000000316 0.000009172 16 1 -0.000002754 0.000003647 0.000003095 17 16 0.000541860 -0.000041015 -0.000542909 18 8 -0.000094265 0.000023876 -0.000065375 19 8 0.000390192 -0.000079227 -0.000309548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542909 RMS 0.000136815 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 = 0.021353004 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 = 12.73245 # 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 -1.197768 -1.656518 0.556805 2 6 0 -1.842638 -0.415676 0.091874 3 6 0 -1.311603 0.867365 0.625411 4 6 0 -0.205818 0.784393 1.595422 5 6 0 0.324220 -0.392746 1.979991 6 6 0 -0.182496 -1.649509 1.441624 7 1 0 -1.583600 -2.587804 0.140068 8 1 0 0.162542 1.730181 1.993990 9 1 0 1.143745 -0.449113 2.696409 10 1 0 0.292477 -2.568058 1.782771 11 6 0 -1.794166 2.064888 0.253459 12 1 0 -2.601880 2.192416 -0.452043 13 1 0 -1.418786 3.001774 0.636582 14 6 0 -2.864683 -0.473134 -0.778223 15 1 0 -3.381173 0.396981 -1.156024 16 1 0 -3.253557 -1.399446 -1.175576 17 16 0 1.733568 0.367897 -1.199980 18 8 0 2.807507 0.645414 -0.333180 19 8 0 1.206091 -0.747359 -1.875748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473671 0.000000 3 C 2.527380 1.487567 0.000000 4 C 2.832091 2.525867 1.473285 0.000000 5 C 2.437012 2.874159 2.469552 1.347030 0.000000 6 C 1.346748 2.469867 2.876759 2.438868 1.458099 7 H 1.090793 2.188050 3.499676 3.922761 3.441420 8 H 3.922457 3.499071 2.188736 1.090440 2.129121 9 H 3.393879 3.962727 3.471438 2.134251 1.089978 10 H 2.134182 3.471398 3.964176 3.394455 2.184465 11 C 3.781081 2.486294 1.343606 2.442004 3.675383 12 H 4.219430 2.770277 2.140439 3.451921 4.599991 13 H 4.664214 3.486448 2.137128 2.703228 4.045440 14 C 2.441577 1.343482 2.485795 3.779567 4.217026 15 H 3.452230 2.141203 2.770900 4.219410 4.918149 16 H 2.700648 2.136568 3.486140 4.662220 4.875607 17 S 3.972062 3.882284 3.585330 3.427676 3.560485 18 O 4.704592 4.788573 4.235000 3.580355 3.548978 19 O 3.538703 3.643666 3.898963 4.048304 3.971167 6 7 8 9 10 6 C 0.000000 7 H 2.130149 0.000000 8 H 3.441869 5.013086 0.000000 9 H 2.185029 4.306656 2.491079 0.000000 10 H 1.088905 2.493698 4.305387 2.459536 0.000000 11 C 4.219711 4.658835 2.640110 4.573787 5.306324 12 H 4.919327 4.923209 3.720049 5.560587 6.002817 13 H 4.879645 5.614006 2.441332 4.766347 5.938451 14 C 3.675010 2.637473 4.658738 5.304822 4.573298 15 H 4.600807 3.717535 4.925233 6.002665 5.560906 16 H 4.042732 2.435543 5.613417 5.935627 4.763595 17 S 3.836574 4.640636 3.811219 4.024581 4.426441 18 O 4.166139 5.473525 3.686228 3.625535 4.596632 19 O 3.707695 3.902964 4.711907 4.582298 4.187410 11 12 13 14 15 11 C 0.000000 12 H 1.079999 0.000000 13 H 1.079559 1.799966 0.000000 14 C 2.941416 2.698261 4.020855 0.000000 15 H 2.699471 2.080017 3.721470 1.080090 0.000000 16 H 4.021639 3.721512 5.101082 1.080356 1.801061 17 S 4.175784 4.762813 4.499734 4.693519 5.115012 18 O 4.851231 5.627505 4.935019 5.798529 6.248083 19 O 4.630744 5.016956 5.220898 4.225039 4.782311 16 17 18 19 16 H 0.000000 17 S 5.291079 0.000000 18 O 6.451944 1.407730 0.000000 19 O 4.561131 1.406659 2.623712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798756 0.6961593 0.6804762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8150097693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.131924177454E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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 -0.000022628 0.000018799 0.000023743 2 6 -0.000059360 0.000016736 0.000065730 3 6 -0.000097744 0.000012774 0.000118778 4 6 -0.000169459 0.000003836 0.000184240 5 6 -0.000153316 -0.000006878 0.000161651 6 6 -0.000072108 0.000020746 0.000069915 7 1 0.000005536 0.000008572 -0.000001011 8 1 -0.000022255 -0.000005406 0.000018977 9 1 -0.000019468 -0.000002204 0.000015241 10 1 -0.000004023 0.000003419 0.000003694 11 6 -0.000074793 0.000013544 0.000091771 12 1 0.000002925 0.000001044 0.000006658 13 1 -0.000009949 -0.000000558 0.000009679 14 6 -0.000061755 0.000021294 0.000063674 15 1 -0.000006842 -0.000000182 0.000009263 16 1 -0.000002387 0.000003919 0.000002934 17 16 0.000489980 -0.000053700 -0.000488342 18 8 -0.000095949 0.000020937 -0.000067992 19 8 0.000373593 -0.000076692 -0.000288602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489980 RMS 0.000126025 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 = 0.022908943 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 13.03561 # 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 -1.199252 -1.655278 0.557826 2 6 0 -1.846368 -0.414543 0.095799 3 6 0 -1.317864 0.868158 0.632662 4 6 0 -0.216252 0.784631 1.607348 5 6 0 0.314944 -0.392491 1.990261 6 6 0 -0.186709 -1.648668 1.445756 7 1 0 -1.581388 -2.586099 0.136690 8 1 0 0.148545 1.730022 2.010064 9 1 0 1.131732 -0.449321 2.709710 10 1 0 0.289714 -2.567157 1.785070 11 6 0 -1.798838 2.065872 0.259277 12 1 0 -2.603204 2.193827 -0.449949 13 1 0 -1.425294 3.002517 0.644795 14 6 0 -2.868528 -0.471782 -0.774176 15 1 0 -3.387025 0.398264 -1.149366 16 1 0 -3.255699 -1.397825 -1.173798 17 16 0 1.743334 0.366157 -1.212400 18 8 0 2.806344 0.647513 -0.333610 19 8 0 1.223351 -0.751569 -1.889762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473652 0.000000 3 C 2.527331 1.487569 0.000000 4 C 2.832127 2.525882 1.473275 0.000000 5 C 2.437066 2.874151 2.469488 1.347000 0.000000 6 C 1.346739 2.469801 2.876638 2.438837 1.458123 7 H 1.090784 2.188045 3.499617 3.922786 3.441470 8 H 3.922475 3.499035 2.188698 1.090422 2.129118 9 H 3.393880 3.962679 3.471369 2.134221 1.089945 10 H 2.134167 3.471344 3.964056 3.394417 2.184471 11 C 3.780952 2.486251 1.343604 2.442018 3.675314 12 H 4.219278 2.770242 2.140454 3.451933 4.599919 13 H 4.664088 3.486402 2.137095 2.703203 4.045341 14 C 2.441593 1.343482 2.485798 3.779524 4.216977 15 H 3.452231 2.141195 2.770894 4.219308 4.918041 16 H 2.700699 2.136570 3.486141 4.662202 4.875598 17 S 3.984810 3.899595 3.609320 3.459202 3.587880 18 O 4.705561 4.791669 4.241634 3.594747 3.562171 19 O 3.560390 3.671405 3.929874 4.081929 4.001090 6 7 8 9 10 6 C 0.000000 7 H 2.130155 0.000000 8 H 3.441858 5.013093 0.000000 9 H 2.185017 4.306654 2.491124 0.000000 10 H 1.088914 2.493700 4.305380 2.459508 0.000000 11 C 4.219538 4.658664 2.640142 4.573736 5.306133 12 H 4.919138 4.923002 3.720067 5.560524 6.002604 13 H 4.879462 5.613837 2.441346 4.766282 5.938244 14 C 3.674958 2.637564 4.658612 5.304720 4.573274 15 H 4.600719 3.717619 4.925021 6.002503 5.560850 16 H 4.042732 2.435711 5.613312 5.935558 4.763632 17 S 3.853619 4.646464 3.845485 4.052408 4.438712 18 O 4.170966 5.470797 3.705204 3.642687 4.599602 19 O 3.730783 3.916448 4.745750 4.610303 4.203859 11 12 13 14 15 11 C 0.000000 12 H 1.079990 0.000000 13 H 1.079566 1.799976 0.000000 14 C 2.941420 2.698332 4.020841 0.000000 15 H 2.699543 2.080290 3.721497 1.080087 0.000000 16 H 4.021610 3.721515 5.101046 1.080349 1.801050 17 S 4.195456 4.776411 4.521036 4.707808 5.130847 18 O 4.854994 5.627418 4.940656 5.800957 6.251833 19 O 4.657250 5.038943 5.247139 4.250446 4.808937 16 17 18 19 16 H 0.000000 17 S 5.301269 0.000000 18 O 6.452727 1.407630 0.000000 19 O 4.581718 1.406596 2.623910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755654 0.6915265 0.6756685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4467300347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo IRC PM6.chk" B after Tr= -0.000446 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) = -0.132550810551E-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 -0.000014225 0.000020743 0.000015783 2 6 -0.000053069 0.000017292 0.000059934 3 6 -0.000090887 0.000013566 0.000111427 4 6 -0.000159082 0.000004837 0.000172066 5 6 -0.000141977 -0.000005772 0.000147388 6 6 -0.000060552 0.000023932 0.000058921 7 1 0.000006521 0.000009782 -0.000001146 8 1 -0.000021714 -0.000006228 0.000017368 9 1 -0.000018576 -0.000002251 0.000013556 10 1 -0.000002965 0.000004169 0.000002654 11 6 -0.000071121 0.000014672 0.000087186 12 1 0.000003181 0.000001114 0.000006799 13 1 -0.000009710 -0.000000670 0.000009081 14 6 -0.000058248 0.000021536 0.000060425 15 1 -0.000006386 -0.000000740 0.000009312 16 1 -0.000002075 0.000004179 0.000002795 17 16 0.000438212 -0.000066223 -0.000436107 18 8 -0.000095773 0.000018373 -0.000069763 19 8 0.000358448 -0.000072310 -0.000267680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438212 RMS 0.000115596 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 = 0.024606396 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 13.33877 # 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 -1.200311 -1.653833 0.558418 2 6 0 -1.850010 -0.413259 0.099646 3 6 0 -1.324193 0.869089 0.639986 4 6 0 -0.226819 0.784982 1.619379 5 6 0 0.305740 -0.392098 2.000426 6 6 0 -0.190519 -1.647630 1.449466 7 1 0 -1.578504 -2.584141 0.132636 8 1 0 0.134167 1.729939 2.026482 9 1 0 1.119720 -0.449411 2.722963 10 1 0 0.287580 -2.566021 1.786713 11 6 0 -1.803644 2.066995 0.265269 12 1 0 -2.604599 2.195391 -0.447712 13 1 0 -1.432043 3.003388 0.653290 14 6 0 -2.872446 -0.470317 -0.770016 15 1 0 -3.393212 0.399616 -1.142306 16 1 0 -3.257803 -1.396079 -1.172016 17 16 0 1.752711 0.364080 -1.224393 18 8 0 2.804954 0.649647 -0.334224 19 8 0 1.241158 -0.756107 -1.904002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473636 0.000000 3 C 2.527278 1.487571 0.000000 4 C 2.832162 2.525890 1.473267 0.000000 5 C 2.437119 2.874138 2.469427 1.346972 0.000000 6 C 1.346732 2.469736 2.876517 2.438808 1.458145 7 H 1.090776 2.188043 3.499554 3.922811 3.441520 8 H 3.922493 3.498993 2.188663 1.090407 2.129121 9 H 3.393882 3.962625 3.471303 2.134196 1.089912 10 H 2.134155 3.471292 3.963934 3.394382 2.184478 11 C 3.780807 2.486210 1.343601 2.442038 3.675242 12 H 4.219105 2.770210 2.140469 3.451950 4.599843 13 H 4.663948 3.486359 2.137064 2.703187 4.045243 14 C 2.441614 1.343482 2.485800 3.779461 4.216910 15 H 3.452235 2.141188 2.770886 4.219177 4.917908 16 H 2.700761 2.136572 3.486142 4.662164 4.875571 17 S 3.996340 3.916240 3.632944 3.490378 3.614552 18 O 4.705846 4.794445 4.248187 3.609228 3.575178 19 O 3.581926 3.699657 3.961585 4.116324 4.031384 6 7 8 9 10 6 C 0.000000 7 H 2.130164 0.000000 8 H 3.441851 5.013100 0.000000 9 H 2.185005 4.306655 2.491178 0.000000 10 H 1.088925 2.493706 4.305380 2.459483 0.000000 11 C 4.219352 4.658470 2.640187 4.573687 5.305925 12 H 4.918931 4.922764 3.720097 5.560460 6.002367 13 H 4.879267 5.613645 2.441381 4.766221 5.938019 14 C 3.674901 2.637673 4.658459 5.304595 4.573249 15 H 4.600624 3.717721 4.924772 6.002308 5.560790 16 H 4.042731 2.435909 5.613184 5.935465 4.763673 17 S 3.869450 4.650863 3.879876 4.079715 4.449592 18 O 4.175152 5.467179 3.724656 3.659828 4.601747 19 O 3.753700 3.929388 4.780643 4.638708 4.219772 11 12 13 14 15 11 C 0.000000 12 H 1.079980 0.000000 13 H 1.079574 1.799987 0.000000 14 C 2.941445 2.698448 4.020844 0.000000 15 H 2.699656 2.080668 3.721556 1.080084 0.000000 16 H 4.021597 3.721552 5.101025 1.080343 1.801039 17 S 4.215053 4.789895 4.542500 4.721732 5.146700 18 O 4.858749 5.627208 4.946456 5.803198 6.255619 19 O 4.684704 5.061815 5.274424 4.276603 4.836657 16 17 18 19 16 H 0.000000 17 S 5.310947 0.000000 18 O 6.453209 1.407538 0.000000 19 O 4.602827 1.406546 2.624081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2714502 0.6869779 0.6709373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0846937015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.133129417516E-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=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007343 0.000022461 0.000008892 2 6 -0.000047410 0.000017563 0.000054496 3 6 -0.000084242 0.000014044 0.000104044 4 6 -0.000148303 0.000005486 0.000159559 5 6 -0.000130644 -0.000004847 0.000132935 6 6 -0.000049935 0.000026756 0.000048838 7 1 0.000007268 0.000010931 -0.000001133 8 1 -0.000021039 -0.000007073 0.000015673 9 1 -0.000017582 -0.000002309 0.000011863 10 1 -0.000002059 0.000004926 0.000001723 11 6 -0.000067714 0.000015609 0.000082741 12 1 0.000003298 0.000001184 0.000006926 13 1 -0.000009447 -0.000000803 0.000008473 14 6 -0.000054941 0.000021627 0.000057177 15 1 -0.000005851 -0.000001349 0.000009318 16 1 -0.000001820 0.000004425 0.000002679 17 16 0.000387197 -0.000078751 -0.000387140 18 8 -0.000093950 0.000016139 -0.000070649 19 8 0.000344518 -0.000066018 -0.000246414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387197 RMS 0.000105646 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 = 0.026530038 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 = 13.64192 # 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 -1.200968 -1.652174 0.558589 2 6 0 -1.853577 -0.411820 0.103415 3 6 0 -1.330592 0.870160 0.647371 4 6 0 -0.237485 0.785444 1.631464 5 6 0 0.296649 -0.391568 2.010423 6 6 0 -0.193918 -1.646388 1.452728 7 1 0 -1.574996 -2.581919 0.127946 8 1 0 0.119464 1.729924 2.043168 9 1 0 1.107778 -0.449385 2.736073 10 1 0 0.286082 -2.564642 1.787677 11 6 0 -1.808607 2.068257 0.271451 12 1 0 -2.606122 2.197111 -0.445281 13 1 0 -1.439050 3.004387 0.662077 14 6 0 -2.876449 -0.468735 -0.765740 15 1 0 -3.399736 0.401036 -1.134850 16 1 0 -3.259891 -1.394206 -1.170220 17 16 0 1.761656 0.361651 -1.235906 18 8 0 2.803361 0.651826 -0.335033 19 8 0 1.259574 -0.760975 -1.918469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473621 0.000000 3 C 2.527222 1.487574 0.000000 4 C 2.832197 2.525891 1.473260 0.000000 5 C 2.437171 2.874119 2.469368 1.346947 0.000000 6 C 1.346725 2.469670 2.876394 2.438781 1.458168 7 H 1.090769 2.188044 3.499483 3.922834 3.441571 8 H 3.922512 3.498944 2.188631 1.090393 2.129130 9 H 3.393883 3.962565 3.471242 2.134174 1.089881 10 H 2.134145 3.471242 3.963811 3.394348 2.184486 11 C 3.780646 2.486171 1.343597 2.442062 3.675169 12 H 4.218911 2.770183 2.140482 3.451972 4.599763 13 H 4.663792 3.486318 2.137032 2.703179 4.045145 14 C 2.441641 1.343480 2.485799 3.779376 4.216822 15 H 3.452244 2.141179 2.770875 4.219016 4.917746 16 H 2.700832 2.136574 3.486142 4.662107 4.875525 17 S 4.006600 3.932168 3.656134 3.521076 3.640362 18 O 4.705488 4.796941 4.254686 3.623770 3.587957 19 O 3.603376 3.728488 3.994132 4.151460 4.062004 6 7 8 9 10 6 C 0.000000 7 H 2.130174 0.000000 8 H 3.441848 5.013109 0.000000 9 H 2.184995 4.306657 2.491239 0.000000 10 H 1.088936 2.493715 4.305385 2.459461 0.000000 11 C 4.219150 4.658251 2.640248 4.573640 5.305697 12 H 4.918704 4.922493 3.720143 5.560396 6.002103 13 H 4.879057 5.613430 2.441441 4.766166 5.937773 14 C 3.674839 2.637802 4.658280 5.304444 4.573223 15 H 4.600520 3.717843 4.924482 6.002078 5.560726 16 H 4.042727 2.436138 5.613029 5.935346 4.763717 17 S 3.883973 4.653809 3.914243 4.106331 4.458987 18 O 4.178703 5.462734 3.744521 3.676868 4.603070 19 O 3.776448 3.941882 4.816534 4.667428 4.235141 11 12 13 14 15 11 C 0.000000 12 H 1.079971 0.000000 13 H 1.079584 1.799998 0.000000 14 C 2.941493 2.698612 4.020865 0.000000 15 H 2.699815 2.081157 3.721649 1.080081 0.000000 16 H 4.021603 3.721628 5.101019 1.080337 1.801029 17 S 4.234550 4.803279 4.564090 4.735253 5.162532 18 O 4.862545 5.626949 4.952455 5.805291 6.259474 19 O 4.713177 5.085681 5.302804 4.303588 4.865542 16 17 18 19 16 H 0.000000 17 S 5.320083 0.000000 18 O 6.453434 1.407453 0.000000 19 O 4.624545 1.406508 2.624225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675510 0.6825121 0.6662867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7291556310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.133662053111E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001849 0.000023964 0.000002924 2 6 -0.000042335 0.000017566 0.000049401 3 6 -0.000077904 0.000014220 0.000096736 4 6 -0.000137287 0.000005796 0.000146995 5 6 -0.000119480 -0.000004056 0.000118535 6 6 -0.000040241 0.000029223 0.000039689 7 1 0.000007807 0.000012005 -0.000001021 8 1 -0.000020257 -0.000007919 0.000013938 9 1 -0.000016505 -0.000002369 0.000010206 10 1 -0.000001293 0.000005689 0.000000886 11 6 -0.000064560 0.000016351 0.000078456 12 1 0.000003287 0.000001258 0.000007005 13 1 -0.000009185 -0.000000954 0.000007881 14 6 -0.000051812 0.000021585 0.000053946 15 1 -0.000005255 -0.000002008 0.000009296 16 1 -0.000001604 0.000004657 0.000002574 17 16 0.000337676 -0.000091373 -0.000342306 18 8 -0.000090754 0.000014140 -0.000070638 19 8 0.000331551 -0.000057777 -0.000224505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342306 RMS 0.000096298 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 = 0.028835942 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 13.94507 # 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 -1.201238 -1.650292 0.558342 2 6 0 -1.857082 -0.410222 0.107104 3 6 0 -1.337066 0.871372 0.654810 4 6 0 -0.248218 0.786016 1.643551 5 6 0 0.287714 -0.390897 2.020189 6 6 0 -0.196894 -1.644937 1.455511 7 1 0 -1.570910 -2.579420 0.122654 8 1 0 0.104489 1.729974 2.060051 9 1 0 1.095979 -0.449244 2.748941 10 1 0 0.285231 -2.563009 1.787933 11 6 0 -1.813757 2.069662 0.277844 12 1 0 -2.607828 2.198990 -0.442603 13 1 0 -1.446335 3.005515 0.671168 14 6 0 -2.880552 -0.467036 -0.761349 15 1 0 -3.406605 0.402523 -1.127005 16 1 0 -3.261985 -1.392202 -1.168403 17 16 0 1.770130 0.358857 -1.246893 18 8 0 2.801589 0.654057 -0.336040 19 8 0 1.278640 -0.766172 -1.933144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473608 0.000000 3 C 2.527161 1.487576 0.000000 4 C 2.832230 2.525885 1.473256 0.000000 5 C 2.437222 2.874094 2.469310 1.346924 0.000000 6 C 1.346718 2.469604 2.876269 2.438755 1.458191 7 H 1.090761 2.188049 3.499406 3.922857 3.441621 8 H 3.922532 3.498886 2.188603 1.090382 2.129145 9 H 3.393884 3.962498 3.471184 2.134156 1.089851 10 H 2.134137 3.471194 3.963684 3.394317 2.184495 11 C 3.780465 2.486132 1.343591 2.442092 3.675092 12 H 4.218692 2.770160 2.140496 3.451998 4.599677 13 H 4.663619 3.486279 2.137001 2.703181 4.045046 14 C 2.441674 1.343476 2.485797 3.779267 4.216712 15 H 3.452258 2.141169 2.770862 4.218821 4.917554 16 H 2.700913 2.136576 3.486142 4.662028 4.875458 17 S 4.015543 3.947335 3.678833 3.551177 3.665176 18 O 4.704527 4.799196 4.261159 3.638340 3.600460 19 O 3.624771 3.757934 4.027526 4.187282 4.092872 6 7 8 9 10 6 C 0.000000 7 H 2.130186 0.000000 8 H 3.441849 5.013118 0.000000 9 H 2.184985 4.306662 2.491308 0.000000 10 H 1.088947 2.493730 4.305395 2.459441 0.000000 11 C 4.218932 4.658006 2.640326 4.573595 5.305447 12 H 4.918457 4.922186 3.720204 5.560331 6.001810 13 H 4.878832 5.613189 2.441527 4.766116 5.937504 14 C 3.674770 2.637951 4.658070 5.304267 4.573196 15 H 4.600406 3.717985 4.924148 6.001810 5.560657 16 H 4.042720 2.436400 5.612847 5.935200 4.763765 17 S 3.897096 4.655285 3.948443 4.132094 4.466811 18 O 4.181618 5.457520 3.764731 3.693709 4.603568 19 O 3.799001 3.954000 4.853347 4.696353 4.249930 11 12 13 14 15 11 C 0.000000 12 H 1.079962 0.000000 13 H 1.079594 1.800009 0.000000 14 C 2.941565 2.698828 4.020907 0.000000 15 H 2.700021 2.081764 3.721780 1.080079 0.000000 16 H 4.021628 3.721742 5.101031 1.080332 1.801019 17 S 4.253931 4.816585 4.585783 4.748336 5.178307 18 O 4.866438 5.626719 4.958698 5.807276 6.263431 19 O 4.742715 5.110629 5.332312 4.331451 4.895634 16 17 18 19 16 H 0.000000 17 S 5.328653 0.000000 18 O 6.453443 1.407375 0.000000 19 O 4.646936 1.406482 2.624340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638891 0.6781290 0.6617210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3805062642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.134151081705E-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=1.89D-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 0.000002403 0.000025280 -0.000002239 2 6 -0.000037809 0.000017310 0.000044647 3 6 -0.000071911 0.000014116 0.000089587 4 6 -0.000126235 0.000005763 0.000134628 5 6 -0.000108645 -0.000003338 0.000104409 6 6 -0.000031432 0.000031337 0.000031442 7 1 0.000008145 0.000012991 -0.000000827 8 1 -0.000019389 -0.000008760 0.000012210 9 1 -0.000015359 -0.000002424 0.000008620 10 1 -0.000000665 0.000006455 0.000000140 11 6 -0.000061682 0.000016914 0.000074378 12 1 0.000003151 0.000001333 0.000007041 13 1 -0.000008915 -0.000001124 0.000007299 14 6 -0.000048835 0.000021419 0.000050746 15 1 -0.000004598 -0.000002707 0.000009248 16 1 -0.000001425 0.000004876 0.000002478 17 16 0.000290477 -0.000104163 -0.000302197 18 8 -0.000086543 0.000012354 -0.000069817 19 8 0.000319267 -0.000047635 -0.000201794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319267 RMS 0.000087670 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 = 0.031776992 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 14.24822 # 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 -1.201143 -1.648182 0.557678 2 6 0 -1.860538 -0.408462 0.110713 3 6 0 -1.343618 0.872725 0.662291 4 6 0 -0.258982 0.786697 1.655588 5 6 0 0.278981 -0.390086 2.029659 6 6 0 -0.199435 -1.643268 1.457786 7 1 0 -1.566294 -2.576636 0.116789 8 1 0 0.089300 1.730083 2.077055 9 1 0 1.084399 -0.448988 2.761468 10 1 0 0.285038 -2.561114 1.787450 11 6 0 -1.819126 2.071208 0.284469 12 1 0 -2.609782 2.201029 -0.439623 13 1 0 -1.453924 3.006769 0.680579 14 6 0 -2.884764 -0.465218 -0.756845 15 1 0 -3.413820 0.404075 -1.118782 16 1 0 -3.264101 -1.390064 -1.166563 17 16 0 1.778106 0.355687 -1.257319 18 8 0 2.799663 0.656345 -0.337248 19 8 0 1.298379 -0.771696 -1.947983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473596 0.000000 3 C 2.527096 1.487578 0.000000 4 C 2.832262 2.525872 1.473253 0.000000 5 C 2.437273 2.874063 2.469254 1.346904 0.000000 6 C 1.346713 2.469538 2.876141 2.438729 1.458213 7 H 1.090755 2.188057 3.499321 3.922878 3.441672 8 H 3.922552 3.498821 2.188578 1.090372 2.129165 9 H 3.393886 3.962424 3.471129 2.134142 1.089823 10 H 2.134132 3.471146 3.963554 3.394287 2.184506 11 C 3.780265 2.486096 1.343584 2.442128 3.675012 12 H 4.218447 2.770140 2.140508 3.452029 4.599585 13 H 4.663428 3.486242 2.136970 2.703192 4.044947 14 C 2.441712 1.343472 2.485794 3.779135 4.216579 15 H 3.452277 2.141158 2.770846 4.218593 4.917331 16 H 2.701005 2.136578 3.486141 4.661928 4.875369 17 S 4.023137 3.961713 3.700999 3.580576 3.688872 18 O 4.702997 4.801246 4.267631 3.652902 3.612631 19 O 3.646118 3.787998 4.061748 4.223705 4.123886 6 7 8 9 10 6 C 0.000000 7 H 2.130200 0.000000 8 H 3.441854 5.013128 0.000000 9 H 2.184977 4.306668 2.491384 0.000000 10 H 1.088960 2.493748 4.305410 2.459425 0.000000 11 C 4.218697 4.657735 2.640420 4.573551 5.305174 12 H 4.918186 4.921843 3.720282 5.560265 6.001487 13 H 4.878589 5.612922 2.441641 4.766071 5.937211 14 C 3.674696 2.638122 4.657831 5.304060 4.573168 15 H 4.600281 3.718147 4.923770 6.001502 5.560583 16 H 4.042709 2.436697 5.612635 5.935024 4.763816 17 S 3.908745 4.655288 3.982346 4.156848 4.472986 18 O 4.183893 5.451596 3.785214 3.710247 4.603230 19 O 3.821302 3.965785 4.890982 4.725343 4.264076 11 12 13 14 15 11 C 0.000000 12 H 1.079953 0.000000 13 H 1.079606 1.800021 0.000000 14 C 2.941662 2.699095 4.020968 0.000000 15 H 2.700277 2.082493 3.721949 1.080077 0.000000 16 H 4.021673 3.721898 5.101060 1.080327 1.801009 17 S 4.273196 4.829853 4.607570 4.760958 5.194000 18 O 4.870481 5.626600 4.965226 5.809190 6.267520 19 O 4.773341 5.136728 5.362957 4.360210 4.926950 16 17 18 19 16 H 0.000000 17 S 5.336641 0.000000 18 O 6.453278 1.407304 0.000000 19 O 4.670035 1.406466 2.624428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604866 0.6738290 0.6572443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0392417968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo 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) = -0.134599096418E-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=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005537 0.000026418 -0.000006703 2 6 -0.000033782 0.000016823 0.000040217 3 6 -0.000066322 0.000013757 0.000082666 4 6 -0.000115276 0.000005398 0.000122658 5 6 -0.000098275 -0.000002645 0.000090758 6 6 -0.000023499 0.000033101 0.000024104 7 1 0.000008308 0.000013875 -0.000000590 8 1 -0.000018452 -0.000009579 0.000010523 9 1 -0.000014166 -0.000002464 0.000007139 10 1 -0.000000171 0.000007225 -0.000000523 11 6 -0.000059070 0.000017292 0.000070537 12 1 0.000002897 0.000001412 0.000007017 13 1 -0.000008650 -0.000001313 0.000006746 14 6 -0.000045998 0.000021141 0.000047599 15 1 -0.000003893 -0.000003443 0.000009184 16 1 -0.000001273 0.000005084 0.000002384 17 16 0.000246415 -0.000116978 -0.000267107 18 8 -0.000081678 0.000010724 -0.000068316 19 8 0.000307349 -0.000035825 -0.000178293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307349 RMS 0.000079858 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 = 0.035658887 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 14.55136 # 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 -14.55136 2 -0.01986 -14.24822 3 -0.01981 -13.94507 4 -0.01975 -13.64192 5 -0.01970 -13.33877 6 -0.01963 -13.03561 7 -0.01957 -12.73245 8 -0.01949 -12.42928 9 -0.01941 -12.12612 10 -0.01933 -11.82296 11 -0.01924 -11.51980 12 -0.01915 -11.21663 13 -0.01905 -10.91348 14 -0.01894 -10.61032 15 -0.01883 -10.30716 16 -0.01871 -10.00401 17 -0.01857 -9.70085 18 -0.01844 -9.39769 19 -0.01828 -9.09453 20 -0.01812 -8.79137 21 -0.01795 -8.48820 22 -0.01775 -8.18503 23 -0.01754 -7.88186 24 -0.01732 -7.57868 25 -0.01707 -7.27551 26 -0.01680 -6.97235 27 -0.01650 -6.66918 28 -0.01618 -6.36603 29 -0.01582 -6.06288 30 -0.01543 -5.75973 31 -0.01501 -5.45658 32 -0.01455 -5.15344 33 -0.01404 -4.85029 34 -0.01349 -4.54714 35 -0.01288 -4.24398 36 -0.01222 -3.94081 37 -0.01150 -3.63764 38 -0.01071 -3.33447 39 -0.00984 -3.03129 40 -0.00891 -2.72811 41 -0.00791 -2.42494 42 -0.00683 -2.12177 43 -0.00569 -1.81861 44 -0.00450 -1.51546 45 -0.00330 -1.21233 46 -0.00213 -0.90922 47 -0.00109 -0.60613 48 -0.00031 -0.30307 49 0.00000 0.00000 50 -0.00040 0.30313 51 -0.00176 0.60623 52 -0.00421 0.90937 53 -0.00770 1.21252 54 -0.01201 1.51567 55 -0.01677 1.81881 56 -0.02154 2.12187 57 -0.02595 2.42477 58 -0.02968 2.72729 59 -0.03264 3.02935 60 -0.03489 3.33132 61 -0.03653 3.63301 62 -0.03770 3.93416 63 -0.03853 4.23573 64 -0.03914 4.53774 65 -0.03957 4.83955 66 -0.03989 5.14118 67 -0.04012 5.44300 68 -0.04028 5.74526 69 -0.04040 6.04790 70 -0.04048 6.35047 71 -0.04052 6.64930 -------------------------------------------------------------------------- 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 -1.201143 -1.648182 0.557678 2 6 0 -1.860538 -0.408462 0.110713 3 6 0 -1.343618 0.872725 0.662291 4 6 0 -0.258982 0.786697 1.655588 5 6 0 0.278981 -0.390086 2.029659 6 6 0 -0.199435 -1.643268 1.457786 7 1 0 -1.566294 -2.576636 0.116789 8 1 0 0.089300 1.730083 2.077055 9 1 0 1.084399 -0.448988 2.761468 10 1 0 0.285038 -2.561114 1.787450 11 6 0 -1.819126 2.071208 0.284469 12 1 0 -2.609782 2.201029 -0.439623 13 1 0 -1.453924 3.006769 0.680579 14 6 0 -2.884764 -0.465218 -0.756845 15 1 0 -3.413820 0.404075 -1.118782 16 1 0 -3.264101 -1.390064 -1.166563 17 16 0 1.778106 0.355687 -1.257319 18 8 0 2.799663 0.656345 -0.337248 19 8 0 1.298379 -0.771696 -1.947983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473596 0.000000 3 C 2.527096 1.487578 0.000000 4 C 2.832262 2.525872 1.473253 0.000000 5 C 2.437273 2.874063 2.469254 1.346904 0.000000 6 C 1.346713 2.469538 2.876141 2.438729 1.458213 7 H 1.090755 2.188057 3.499321 3.922878 3.441672 8 H 3.922552 3.498821 2.188578 1.090372 2.129165 9 H 3.393886 3.962424 3.471129 2.134142 1.089823 10 H 2.134132 3.471146 3.963554 3.394287 2.184506 11 C 3.780265 2.486096 1.343584 2.442128 3.675012 12 H 4.218447 2.770140 2.140508 3.452029 4.599585 13 H 4.663428 3.486242 2.136970 2.703192 4.044947 14 C 2.441712 1.343472 2.485794 3.779135 4.216579 15 H 3.452277 2.141158 2.770846 4.218593 4.917331 16 H 2.701005 2.136578 3.486141 4.661928 4.875369 17 S 4.023137 3.961713 3.700999 3.580576 3.688872 18 O 4.702997 4.801246 4.267631 3.652902 3.612631 19 O 3.646118 3.787998 4.061748 4.223705 4.123886 6 7 8 9 10 6 C 0.000000 7 H 2.130200 0.000000 8 H 3.441854 5.013128 0.000000 9 H 2.184977 4.306668 2.491384 0.000000 10 H 1.088960 2.493748 4.305410 2.459425 0.000000 11 C 4.218697 4.657735 2.640420 4.573551 5.305174 12 H 4.918186 4.921843 3.720282 5.560265 6.001487 13 H 4.878589 5.612922 2.441641 4.766071 5.937211 14 C 3.674696 2.638122 4.657831 5.304060 4.573168 15 H 4.600281 3.718147 4.923770 6.001502 5.560583 16 H 4.042709 2.436697 5.612635 5.935024 4.763816 17 S 3.908745 4.655288 3.982346 4.156848 4.472986 18 O 4.183893 5.451596 3.785214 3.710247 4.603230 19 O 3.821302 3.965785 4.890982 4.725343 4.264076 11 12 13 14 15 11 C 0.000000 12 H 1.079953 0.000000 13 H 1.079606 1.800021 0.000000 14 C 2.941662 2.699095 4.020968 0.000000 15 H 2.700277 2.082493 3.721949 1.080077 0.000000 16 H 4.021673 3.721898 5.101060 1.080327 1.801009 17 S 4.273196 4.829853 4.607570 4.760958 5.194000 18 O 4.870481 5.626600 4.965226 5.809190 6.267520 19 O 4.773341 5.136728 5.362957 4.360210 4.926950 16 17 18 19 16 H 0.000000 17 S 5.336641 0.000000 18 O 6.453278 1.407304 0.000000 19 O 4.670035 1.406466 2.624428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604866 0.6738290 0.6572443 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150279 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.954158 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.939048 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.195181 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122165 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157377 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846345 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844237 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849236 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848652 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.374984 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840901 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 4.349387 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843014 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841785 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855457 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576793 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.568622 Mulliken charges: 1 1 C -0.150279 2 C 0.045842 3 C 0.060952 4 C -0.195181 5 C -0.122165 6 C -0.157377 7 H 0.153655 8 H 0.155763 9 H 0.150764 10 H 0.151348 11 C -0.374984 12 H 0.159099 13 H 0.157619 14 C -0.349387 15 H 0.156986 16 H 0.158215 17 S 1.144543 18 O -0.576793 19 O -0.568622 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003376 2 C 0.045842 3 C 0.060952 4 C -0.039418 5 C 0.028600 6 C -0.006029 11 C -0.058266 14 C -0.034185 17 S 1.144543 18 O -0.576793 19 O -0.568622 APT charges: 1 1 C -0.150279 2 C 0.045842 3 C 0.060952 4 C -0.195181 5 C -0.122165 6 C -0.157377 7 H 0.153655 8 H 0.155763 9 H 0.150764 10 H 0.151348 11 C -0.374984 12 H 0.159099 13 H 0.157619 14 C -0.349387 15 H 0.156986 16 H 0.158215 17 S 1.144543 18 O -0.576793 19 O -0.568622 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003376 2 C 0.045842 3 C 0.060952 4 C -0.039418 5 C 0.028600 6 C -0.006029 11 C -0.058266 14 C -0.034185 17 S 1.144543 18 O -0.576793 19 O -0.568622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0530 Y= 0.8423 Z= -0.3463 Tot= 1.3922 N-N= 3.270392417968D+02 E-N=-5.827104782906D+02 KE=-3.416345788032D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.878 4.330 93.101 49.896 11.134 61.116 This type of calculation cannot be archived. GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 5 minutes 9.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 14:03:01 2017.