Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2808. 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 exo 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 exo IRC PM6 --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.9032 -1.39213 -0.53575 C -1.41965 -0.00459 -0.39006 C -0.77652 0.80024 0.68219 C 0.27015 0.09785 1.45665 C 0.21777 -1.28238 1.58581 C -0.39353 -2.05583 0.57772 H -1.19519 -1.94194 -1.43258 H 0.82065 0.69999 2.18015 H 0.74827 -1.78292 2.39639 H -0.32928 -3.13811 0.60108 C -1.11794 2.06776 0.95811 H -1.88132 2.61237 0.42313 H -0.64852 2.65246 1.73543 C -2.40509 0.44511 -1.17888 H -2.82509 1.43864 -1.09959 H -2.86051 -0.14615 -1.96039 S 1.61978 0.1235 -0.43757 O 1.88281 1.51176 -0.63227 O 0.79504 -0.81509 -1.21488 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 -0.903199 -1.392130 -0.535750 2 6 0 -1.419652 -0.004588 -0.390057 3 6 0 -0.776523 0.800242 0.682192 4 6 0 0.270147 0.097854 1.456652 5 6 0 0.217767 -1.282377 1.585805 6 6 0 -0.393530 -2.055830 0.577717 7 1 0 -1.195189 -1.941935 -1.432576 8 1 0 0.820654 0.699987 2.180147 9 1 0 0.748271 -1.782921 2.396387 10 1 0 -0.329280 -3.138112 0.601084 11 6 0 -1.117944 2.067757 0.958107 12 1 0 -1.881320 2.612367 0.423134 13 1 0 -0.648515 2.652458 1.735434 14 6 0 -2.405091 0.445113 -1.178880 15 1 0 -2.825090 1.438637 -1.099591 16 1 0 -2.860513 -0.146145 -1.960386 17 16 0 1.619775 0.123504 -0.437573 18 8 0 1.882806 1.511763 -0.632268 19 8 0 0.795036 -0.815093 -1.214879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487690 0.000000 3 C 2.511160 1.486971 0.000000 4 C 2.750720 2.505244 1.479410 0.000000 5 C 2.402000 2.866691 2.478393 1.387250 0.000000 6 C 1.392864 2.489399 2.883530 2.418956 1.410019 7 H 1.091715 2.211457 3.488131 3.828262 3.397364 8 H 3.837280 3.481572 2.192007 1.090444 2.155570 9 H 3.387846 3.953053 3.454879 2.156158 1.090423 10 H 2.161071 3.462693 3.964497 3.400410 2.170873 11 C 3.774724 2.490620 1.341377 2.460866 3.660810 12 H 4.232278 2.779005 2.138103 3.466950 4.574604 13 H 4.645625 3.488876 2.134575 2.729040 4.031843 14 C 2.458609 1.339986 2.498387 3.771408 4.184147 15 H 3.467683 2.135789 2.789073 4.232324 4.886128 16 H 2.722709 2.135896 3.495981 4.640767 4.831387 17 S 2.944857 3.042496 2.730218 2.325993 2.834817 18 O 4.025386 3.642007 3.050590 2.993893 3.936930 19 O 1.917861 2.498418 2.945842 2.871595 2.897486 6 7 8 9 10 6 C 0.000000 7 H 2.167235 0.000000 8 H 3.411239 4.908680 0.000000 9 H 2.164659 4.296892 2.493357 0.000000 10 H 1.084439 2.513247 4.306599 2.494147 0.000000 11 C 4.203979 4.668936 2.668771 4.514325 5.277360 12 H 4.901987 4.965491 3.747660 5.488810 5.958901 13 H 4.855234 5.607458 2.483620 4.696856 5.909261 14 C 3.658788 2.688163 4.664060 5.262163 4.507412 15 H 4.575713 3.767721 4.959207 5.947202 5.483429 16 H 4.021799 2.505344 5.604547 5.889298 4.681894 17 S 3.135874 3.630440 2.797031 3.524955 3.939005 18 O 4.401533 4.694952 3.113973 4.616802 5.294886 19 O 2.483046 2.297425 3.717839 3.739000 3.155666 11 12 13 14 15 11 C 0.000000 12 H 1.079601 0.000000 13 H 1.080035 1.800985 0.000000 14 C 2.975976 2.745501 4.056003 0.000000 15 H 2.746682 2.141737 3.774680 1.081562 0.000000 16 H 4.056539 3.774834 5.136555 1.080623 1.803817 17 S 3.636365 4.380973 4.032705 4.105181 4.682378 18 O 3.441355 4.061262 3.648943 4.452256 4.731598 19 O 4.085607 4.646875 4.776201 3.439510 4.265900 16 17 18 19 16 H 0.000000 17 S 4.739689 0.000000 18 O 5.197272 1.426308 0.000000 19 O 3.790292 1.471517 2.633807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954114 1.1016513 0.9365292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5556780102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953540785878E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877256 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021872 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930406 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.345790 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.005672 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339792 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 0.856826 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832230 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863391 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833274 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358025 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 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 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319849 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843403 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830060 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612420 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 6.610824 Mulliken charges: 1 1 C 0.122744 2 C -0.021872 3 C 0.069594 4 C -0.345790 5 C -0.005672 6 C -0.339792 7 H 0.143174 8 H 0.167770 9 H 0.136609 10 H 0.166726 11 C -0.358025 12 H 0.158951 13 H 0.161016 14 C -0.319849 15 H 0.161125 16 H 0.156597 17 S 1.169940 18 O -0.612420 19 O -0.610824 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265918 2 C -0.021872 3 C 0.069594 4 C -0.178021 5 C 0.130936 6 C -0.173066 11 C -0.038058 14 C -0.002127 17 S 1.169940 18 O -0.612420 19 O -0.610824 APT charges: 1 1 C 0.122744 2 C -0.021872 3 C 0.069594 4 C -0.345790 5 C -0.005672 6 C -0.339792 7 H 0.143174 8 H 0.167770 9 H 0.136609 10 H 0.166726 11 C -0.358025 12 H 0.158951 13 H 0.161016 14 C -0.319849 15 H 0.161125 16 H 0.156597 17 S 1.169940 18 O -0.612420 19 O -0.610824 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265918 2 C -0.021872 3 C 0.069594 4 C -0.178021 5 C 0.130936 6 C -0.173066 11 C -0.038058 14 C -0.002127 17 S 1.169940 18 O -0.612420 19 O -0.610824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6153 Y= -1.0779 Z= 1.4844 Tot= 1.9349 N-N= 3.495556780102D+02 E-N=-6.274450662915D+02 KE=-3.453931232003D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.727 17.888 123.312 17.776 5.517 75.232 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006877 0.000002166 -0.000006276 2 6 0.000001537 0.000001792 -0.000005933 3 6 0.000003109 0.000003050 -0.000003068 4 6 0.000000107 -0.000001763 0.000001401 5 6 -0.000004295 -0.000010928 -0.000003229 6 6 0.000005329 0.000001978 0.000011608 7 1 -0.000000160 -0.000001165 -0.000000456 8 1 -0.000000956 0.000000295 0.000000621 9 1 -0.000000695 -0.000000059 0.000000084 10 1 -0.000000518 -0.000000036 0.000000546 11 6 -0.000000742 -0.000001040 -0.000000800 12 1 0.000000337 0.000000007 -0.000000405 13 1 0.000000063 -0.000000133 -0.000000120 14 6 -0.000002575 -0.000001290 0.000004702 15 1 0.000000219 -0.000000114 0.000000304 16 1 0.000000177 -0.000000047 -0.000000123 17 16 0.000016268 0.000009135 0.000001903 18 8 -0.000001938 0.000004112 -0.000000764 19 8 -0.000008390 -0.000005961 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016268 RMS 0.000004182 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 0.3052 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 -0.974968 -1.399673 -0.506122 2 6 0 -1.468633 -0.004157 -0.372233 3 6 0 -0.824955 0.801664 0.699072 4 6 0 0.209420 0.097497 1.488567 5 6 0 0.170961 -1.276387 1.605043 6 6 0 -0.445209 -2.054522 0.590881 7 1 0 -1.259258 -1.943773 -1.408266 8 1 0 0.767088 0.703214 2.203753 9 1 0 0.711932 -1.783828 2.404532 10 1 0 -0.362357 -3.136151 0.613897 11 6 0 -1.165210 2.069952 0.973842 12 1 0 -1.926545 2.615387 0.436452 13 1 0 -0.697155 2.654451 1.752250 14 6 0 -2.452054 0.448535 -1.162639 15 1 0 -2.867005 1.444239 -1.087658 16 1 0 -2.910129 -0.143513 -1.941986 17 16 0 1.575552 0.126815 -0.427574 18 8 0 1.837244 1.514591 -0.615229 19 8 0 0.766358 -0.805783 -1.205521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486303 0.000000 3 C 2.514136 1.487065 0.000000 4 C 2.760992 2.507743 1.479556 0.000000 5 C 2.405280 2.866437 2.476071 1.379349 0.000000 6 C 1.383072 2.485756 2.883350 2.421892 1.419043 7 H 1.091205 2.208916 3.488110 3.836070 3.401611 8 H 3.847118 3.483465 2.192797 1.090586 2.152357 9 H 3.386017 3.953798 3.457656 2.151951 1.090563 10 H 2.155247 3.464923 3.965809 3.398302 2.173827 11 C 3.776874 2.491167 1.341576 2.458684 3.658108 12 H 4.232570 2.779508 2.138238 3.465409 4.572859 13 H 4.649015 3.489528 2.135026 2.725697 4.028248 14 C 2.455335 1.340442 2.497622 3.773004 4.185167 15 H 3.464943 2.136616 2.788418 4.232617 4.886889 16 H 2.717442 2.135756 3.495211 4.643099 4.833005 17 S 2.973463 3.047504 2.736272 2.353459 2.841370 18 O 4.051342 3.646158 3.053352 3.013955 3.936454 19 O 1.968268 2.516378 2.956964 2.895549 2.911226 6 7 8 9 10 6 C 0.000000 7 H 2.161372 0.000000 8 H 3.417035 4.915211 0.000000 9 H 2.168312 4.295183 2.495743 0.000000 10 H 1.085042 2.513034 4.306276 2.487820 0.000000 11 C 4.204324 4.668326 2.667289 4.519087 5.279928 12 H 4.901658 4.963284 3.746387 5.494359 5.963083 13 H 4.856612 5.607894 2.480965 4.702055 5.910923 14 C 3.656166 2.684442 4.664797 5.264879 4.513633 15 H 4.574267 3.763810 4.958744 5.951857 5.490768 16 H 4.017860 2.500233 5.605892 5.890855 4.688237 17 S 3.143080 3.644892 2.812424 3.523807 3.935366 18 O 4.404868 4.709301 3.122535 4.611383 5.289461 19 O 2.500861 2.332219 3.728300 3.740590 3.164632 11 12 13 14 15 11 C 0.000000 12 H 1.079777 0.000000 13 H 1.080108 1.801180 0.000000 14 C 2.974813 2.743811 4.054912 0.000000 15 H 2.745434 2.139852 3.773320 1.081312 0.000000 16 H 4.055395 3.773054 5.135489 1.080619 1.803523 17 S 3.640264 4.382261 4.038041 4.106754 4.680559 18 O 3.442137 4.060036 3.650674 4.453561 4.728436 19 O 4.092728 4.653193 4.781579 3.454464 4.275257 16 17 18 19 16 H 0.000000 17 S 4.742136 0.000000 18 O 5.200687 1.424647 0.000000 19 O 3.807563 1.459361 2.622856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2930595 1.0958635 0.9334396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2223137944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.090399 0.004445 0.031444 Rot= 1.000000 -0.000007 -0.000038 -0.000015 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) = 0.917670862367E-02 A.U. after 16 cycles NFock= 15 Conv=0.19D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.73D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.14D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-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 -0.004101031 -0.001288381 0.001779098 2 6 -0.000420413 -0.000420297 0.000256518 3 6 -0.000181231 -0.000196601 0.000161644 4 6 -0.002212866 0.000027029 0.002517483 5 6 0.000116671 -0.000064470 0.000393138 6 6 -0.000350230 -0.000389442 0.000044515 7 1 -0.000369095 -0.000111337 0.000152089 8 1 -0.000142200 0.000001494 0.000144095 9 1 0.000106750 -0.000003754 -0.000158845 10 1 0.000174868 0.000069051 -0.000054426 11 6 0.000129279 -0.000055061 -0.000195750 12 1 0.000055580 0.000014968 -0.000064100 13 1 -0.000015017 -0.000008774 0.000004640 14 6 0.000221237 0.000199439 -0.000052268 15 1 0.000115405 0.000046537 -0.000090164 16 1 -0.000031486 0.000006395 0.000037875 17 16 0.002287047 0.001010921 -0.002720884 18 8 0.000602370 0.000224257 0.000125397 19 8 0.004014361 0.000938025 -0.002280057 ------------------------------------------------------------------- Cartesian Forces: Max 0.004101031 RMS 0.001112872 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 = 0.000006795 at pt 18 Maximum DWI gradient std dev = 0.039380140 at pt 21 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 = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.30500 # 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 -0.998538 -1.408735 -0.493532 2 6 0 -1.470911 -0.006427 -0.370281 3 6 0 -0.826432 0.800340 0.700046 4 6 0 0.196148 0.095234 1.503631 5 6 0 0.171943 -1.274119 1.607684 6 6 0 -0.448448 -2.055973 0.588746 7 1 0 -1.281033 -1.949667 -1.397706 8 1 0 0.758072 0.703578 2.213333 9 1 0 0.722282 -1.786691 2.397285 10 1 0 -0.349555 -3.136657 0.610534 11 6 0 -1.164538 2.069884 0.972533 12 1 0 -1.922692 2.616648 0.431699 13 1 0 -0.698010 2.654139 1.752140 14 6 0 -2.451014 0.449985 -1.163251 15 1 0 -2.859301 1.448601 -1.093813 16 1 0 -2.912327 -0.142824 -1.940107 17 16 0 1.580211 0.128360 -0.434174 18 8 0 1.840032 1.515902 -0.614696 19 8 0 0.785070 -0.800457 -1.214768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484855 0.000000 3 C 2.516795 1.487221 0.000000 4 C 2.770894 2.510173 1.479389 0.000000 5 C 2.408994 2.866768 2.474659 1.373514 0.000000 6 C 1.375806 2.483103 2.883363 2.424914 1.426329 7 H 1.090845 2.206318 3.488519 3.844664 3.405858 8 H 3.856768 3.485331 2.193183 1.090651 2.149801 9 H 3.385393 3.954599 3.460038 2.148738 1.090446 10 H 2.150780 3.466666 3.966783 3.397135 2.176078 11 C 3.778584 2.491603 1.341756 2.456171 3.656769 12 H 4.232472 2.779893 2.138404 3.463532 4.572582 13 H 4.651914 3.490080 2.135407 2.721997 4.026027 14 C 2.452153 1.340789 2.496776 3.774331 4.186946 15 H 3.462245 2.137342 2.787602 4.232503 4.888734 16 H 2.712508 2.135565 3.494413 4.645279 4.835222 17 S 3.002687 3.054765 2.744074 2.381557 2.849447 18 O 4.077457 3.652337 3.057876 3.034462 3.937728 19 O 2.017781 2.536354 2.970859 2.922120 2.926861 6 7 8 9 10 6 C 0.000000 7 H 2.156500 0.000000 8 H 3.422002 4.923135 0.000000 9 H 2.171159 4.294390 2.497310 0.000000 10 H 1.085418 2.511896 4.306182 2.482683 0.000000 11 C 4.205089 4.667805 2.665109 4.523624 5.282358 12 H 4.902188 4.960815 3.744403 5.499891 5.967182 13 H 4.858078 5.608607 2.477410 4.706847 5.912529 14 C 3.655078 2.679955 4.665176 5.267821 4.519563 15 H 4.574413 3.759189 4.957586 5.956728 5.498019 16 H 4.015711 2.493993 5.607075 5.892847 4.694316 17 S 3.151687 3.665148 2.831269 3.524290 3.933922 18 O 4.409501 4.729093 3.135005 4.607440 5.285998 19 O 2.520029 2.371272 3.743625 3.744799 3.174418 11 12 13 14 15 11 C 0.000000 12 H 1.079930 0.000000 13 H 1.080180 1.801337 0.000000 14 C 2.973326 2.741791 4.053495 0.000000 15 H 2.743720 2.137466 3.771465 1.081088 0.000000 16 H 4.053927 3.770880 5.134091 1.080619 1.803236 17 S 3.644445 4.383108 4.043490 4.109230 4.678399 18 O 3.442910 4.057669 3.652280 4.455353 4.724173 19 O 4.101721 4.660412 4.789186 3.469654 4.284195 16 17 18 19 16 H 0.000000 17 S 4.745974 0.000000 18 O 5.205094 1.423153 0.000000 19 O 3.824832 1.450613 2.615062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2899983 1.0893986 0.9297801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8263245539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= 0.000010 -0.000032 -0.000003 Rot= 1.000000 0.000009 -0.000028 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827827693001E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006248494 -0.002119548 0.003074165 2 6 -0.000788646 -0.000663585 0.000567074 3 6 -0.000455352 -0.000385645 0.000371999 4 6 -0.003547379 -0.000279451 0.003936635 5 6 0.000165269 0.000109359 0.000587443 6 6 -0.000616816 -0.000482639 -0.000071936 7 1 -0.000584647 -0.000175763 0.000251398 8 1 -0.000244629 0.000004134 0.000249886 9 1 0.000193564 -0.000033277 -0.000194181 10 1 0.000263640 0.000050043 -0.000076280 11 6 0.000190385 -0.000032125 -0.000382324 12 1 0.000101449 0.000028938 -0.000113675 13 1 -0.000022105 -0.000009555 -0.000003429 14 6 0.000335777 0.000401979 -0.000155803 15 1 0.000196682 0.000087391 -0.000151348 16 1 -0.000051976 0.000020604 0.000049728 17 16 0.003618421 0.001437101 -0.004567803 18 8 0.001039933 0.000502711 0.000228645 19 8 0.006454923 0.001539329 -0.003600195 ------------------------------------------------------------------- Cartesian Forces: Max 0.006454923 RMS 0.001775700 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 = 0.000005548 at pt 14 Maximum DWI gradient std dev = 0.025519870 at pt 25 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 = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.60999 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021525 -1.417208 -0.481134 2 6 0 -1.473970 -0.008880 -0.367768 3 6 0 -0.828559 0.798754 0.701591 4 6 0 0.182706 0.093106 1.518416 5 6 0 0.172797 -1.272595 1.610194 6 6 0 -0.451302 -2.057530 0.587413 7 1 0 -1.305857 -1.956536 -1.385434 8 1 0 0.746952 0.703564 2.224543 9 1 0 0.731930 -1.789304 2.390725 10 1 0 -0.338005 -3.137195 0.607513 11 6 0 -1.163851 2.069899 0.970966 12 1 0 -1.918142 2.618247 0.426105 13 1 0 -0.698858 2.653945 1.751733 14 6 0 -2.449861 0.451684 -1.164035 15 1 0 -2.850554 1.453572 -1.100746 16 1 0 -2.914645 -0.141747 -1.938347 17 16 0 1.585288 0.130192 -0.440851 18 8 0 1.843118 1.517632 -0.614016 19 8 0 0.803467 -0.795965 -1.224829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483558 0.000000 3 C 2.519239 1.487400 0.000000 4 C 2.780184 2.512502 1.479121 0.000000 5 C 2.412669 2.867255 2.473613 1.368817 0.000000 6 C 1.370022 2.480965 2.883352 2.427750 1.432377 7 H 1.090632 2.203921 3.489285 3.853466 3.409982 8 H 3.865989 3.487140 2.193326 1.090710 2.147622 9 H 3.385356 3.955400 3.462131 2.146169 1.090343 10 H 2.147256 3.468132 3.967517 3.396429 2.177848 11 C 3.780048 2.491928 1.341936 2.453696 3.656160 12 H 4.232245 2.780166 2.138607 3.461653 4.573045 13 H 4.654470 3.490519 2.135732 2.718361 4.024616 14 C 2.449337 1.341090 2.495925 3.775517 4.189012 15 H 3.459861 2.137991 2.786695 4.232203 4.890995 16 H 2.708167 2.135396 3.493647 4.647359 4.837691 17 S 3.031756 3.063289 2.752963 2.409842 2.858273 18 O 4.103306 3.659774 3.063570 3.055079 3.939854 19 O 2.066306 2.557494 2.986257 2.949777 2.943174 6 7 8 9 10 6 C 0.000000 7 H 2.152345 0.000000 8 H 3.426317 4.931743 0.000000 9 H 2.173458 4.294173 2.498446 0.000000 10 H 1.085779 2.510484 4.306199 2.478188 0.000000 11 C 4.206008 4.667436 2.662611 4.528041 5.284690 12 H 4.903114 4.958347 3.742074 5.505372 5.971168 13 H 4.859519 5.609527 2.473440 4.711468 5.914115 14 C 3.654854 2.675310 4.665353 5.270877 4.525303 15 H 4.575383 3.754460 4.956018 5.961612 5.505106 16 H 4.014691 2.487442 5.608164 5.895152 4.700338 17 S 3.160879 3.688548 2.852347 3.525693 3.933693 18 O 4.414700 4.751943 3.149874 4.604241 5.283639 19 O 2.539727 2.412875 3.761641 3.750209 3.184618 11 12 13 14 15 11 C 0.000000 12 H 1.080053 0.000000 13 H 1.080243 1.801449 0.000000 14 C 2.971645 2.739574 4.051872 0.000000 15 H 2.741682 2.134745 3.769262 1.080898 0.000000 16 H 4.052254 3.768450 5.132475 1.080622 1.802977 17 S 3.648761 4.383611 4.048960 4.112028 4.675841 18 O 3.443695 4.054662 3.653713 4.457402 4.719276 19 O 4.111573 4.667931 4.797789 3.484891 4.292748 16 17 18 19 16 H 0.000000 17 S 4.750351 0.000000 18 O 5.209961 1.421777 0.000000 19 O 3.842065 1.443479 2.608964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2866630 1.0826415 0.9258386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4044822679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000048 -0.000031 0.000023 Rot= 1.000000 0.000018 -0.000020 0.000019 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) = 0.707721843878E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-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=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.05D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-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 -0.007168198 -0.002410497 0.003707471 2 6 -0.001187973 -0.000827771 0.000879834 3 6 -0.000786356 -0.000549171 0.000632108 4 6 -0.004267465 -0.000446678 0.004577670 5 6 0.000176887 0.000042213 0.000679614 6 6 -0.000676778 -0.000561583 0.000026847 7 1 -0.000750808 -0.000221244 0.000349268 8 1 -0.000344193 -0.000005270 0.000337203 9 1 0.000219678 -0.000042568 -0.000192855 10 1 0.000276037 0.000037304 -0.000078427 11 6 0.000225076 0.000003731 -0.000553007 12 1 0.000141331 0.000043386 -0.000159315 13 1 -0.000024647 -0.000006014 -0.000015701 14 6 0.000418714 0.000576437 -0.000253955 15 1 0.000261703 0.000120933 -0.000199334 16 1 -0.000063905 0.000037748 0.000051260 17 16 0.004608720 0.001858036 -0.005563318 18 8 0.001373737 0.000814512 0.000332755 19 8 0.007568438 0.001536495 -0.004558118 ------------------------------------------------------------------- Cartesian Forces: Max 0.007568438 RMS 0.002122281 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 = 0.000003915 at pt 67 Maximum DWI gradient std dev = 0.014403043 at pt 24 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 = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91501 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043694 -1.425047 -0.468882 2 6 0 -1.477908 -0.011507 -0.364614 3 6 0 -0.831469 0.796876 0.703792 4 6 0 0.169131 0.090979 1.532804 5 6 0 0.173530 -1.271796 1.612594 6 6 0 -0.453788 -2.059187 0.586847 7 1 0 -1.333447 -1.964257 -1.371395 8 1 0 0.733651 0.703084 2.237351 9 1 0 0.740735 -1.791670 2.385019 10 1 0 -0.327976 -3.137824 0.604934 11 6 0 -1.163145 2.070020 0.969083 12 1 0 -1.912835 2.620197 0.419541 13 1 0 -0.699616 2.653967 1.750869 14 6 0 -2.448589 0.453667 -1.165015 15 1 0 -2.840735 1.459171 -1.108438 16 1 0 -2.916970 -0.140153 -1.936860 17 16 0 1.590782 0.132301 -0.447651 18 8 0 1.846532 1.519826 -0.613168 19 8 0 0.821486 -0.792323 -1.235627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482400 0.000000 3 C 2.521337 1.487567 0.000000 4 C 2.788552 2.514644 1.478766 0.000000 5 C 2.416125 2.867913 2.472923 1.365117 0.000000 6 C 1.365535 2.479334 2.883300 2.430243 1.437244 7 H 1.090520 2.201752 3.490306 3.862137 3.413893 8 H 3.874480 3.488818 2.193217 1.090753 2.145742 9 H 3.385757 3.956240 3.463945 2.144148 1.090243 10 H 2.144514 3.469327 3.968015 3.396061 2.179208 11 C 3.781204 2.492102 1.342119 2.451396 3.656301 12 H 4.231867 2.780274 2.138843 3.459895 4.574265 13 H 4.656612 3.490810 2.136011 2.714991 4.024067 14 C 2.447018 1.341361 2.495057 3.776536 4.191401 15 H 3.457904 2.138566 2.785671 4.231713 4.893668 16 H 2.704640 2.135277 3.492904 4.649302 4.840499 17 S 3.060433 3.073180 2.763111 2.438238 2.867874 18 O 4.128741 3.668604 3.070623 3.075788 3.942855 19 O 2.113560 2.579835 3.003191 2.978254 2.960085 6 7 8 9 10 6 C 0.000000 7 H 2.148842 0.000000 8 H 3.429915 4.940713 0.000000 9 H 2.175287 4.294492 2.499130 0.000000 10 H 1.086100 2.508806 4.306323 2.474465 0.000000 11 C 4.207094 4.667143 2.659859 4.532359 5.286942 12 H 4.904431 4.955841 3.739471 5.510817 5.975028 13 H 4.860988 5.610549 2.469182 4.715977 5.915752 14 C 3.655501 2.670672 4.665293 5.274094 4.530842 15 H 4.577156 3.749790 4.954009 5.966501 5.511984 16 H 4.014854 2.480857 5.609110 5.897877 4.706340 17 S 3.170658 3.714832 2.875709 3.528209 3.934881 18 O 4.420502 4.777657 3.167180 4.601947 5.282609 19 O 2.559820 2.456746 3.782265 3.756899 3.195357 11 12 13 14 15 11 C 0.000000 12 H 1.080151 0.000000 13 H 1.080297 1.801520 0.000000 14 C 2.969737 2.737097 4.050013 0.000000 15 H 2.739259 2.131595 3.766638 1.080749 0.000000 16 H 4.050342 3.765693 5.130605 1.080624 1.802757 17 S 3.653218 4.383718 4.054407 4.115144 4.672854 18 O 3.444472 4.050944 3.654835 4.459742 4.713750 19 O 4.122197 4.675616 4.807267 3.500124 4.300844 16 17 18 19 16 H 0.000000 17 S 4.755187 0.000000 18 O 5.215232 1.420573 0.000000 19 O 3.859159 1.437933 2.604651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2830773 1.0756253 0.9216200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9587686269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000105 -0.000028 0.000048 Rot= 1.000000 0.000029 -0.000011 0.000033 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) = 0.573580816138E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-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=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007278097 -0.002407952 0.003956049 2 6 -0.001539904 -0.000916885 0.001147852 3 6 -0.001107924 -0.000673098 0.000885318 4 6 -0.004551114 -0.000577161 0.004710110 5 6 0.000163401 -0.000073285 0.000700535 6 6 -0.000655613 -0.000594035 0.000161640 7 1 -0.000847594 -0.000243925 0.000425689 8 1 -0.000418541 -0.000019117 0.000395195 9 1 0.000215640 -0.000043660 -0.000171724 10 1 0.000250884 0.000023768 -0.000070000 11 6 0.000242777 0.000042606 -0.000694137 12 1 0.000170722 0.000053007 -0.000193679 13 1 -0.000021636 0.000001479 -0.000031909 14 6 0.000479042 0.000707515 -0.000338057 15 1 0.000305913 0.000139739 -0.000228640 16 1 -0.000064691 0.000056121 0.000042833 17 16 0.005165557 0.002129586 -0.006062309 18 8 0.001597709 0.001059271 0.000427372 19 8 0.007893470 0.001336027 -0.005062139 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893470 RMS 0.002257888 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 = 0.000002580 at pt 45 Maximum DWI gradient std dev = 0.009818184 at pt 47 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22005 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064935 -1.432289 -0.456720 2 6 0 -1.482693 -0.014274 -0.360829 3 6 0 -0.835180 0.794721 0.706651 4 6 0 0.155500 0.088751 1.546726 5 6 0 0.174147 -1.271592 1.614894 6 6 0 -0.455983 -2.060916 0.586911 7 1 0 -1.363080 -1.972572 -1.355804 8 1 0 0.718500 0.702128 2.251437 9 1 0 0.748730 -1.793814 2.380119 10 1 0 -0.319428 -3.138566 0.602800 11 6 0 -1.162412 2.070248 0.966889 12 1 0 -1.906876 2.622408 0.412101 13 1 0 -0.700169 2.654284 1.749430 14 6 0 -2.447185 0.455901 -1.166191 15 1 0 -2.830013 1.465242 -1.116705 16 1 0 -2.919098 -0.137997 -1.935817 17 16 0 1.596595 0.134630 -0.454622 18 8 0 1.850253 1.522402 -0.612140 19 8 0 0.839161 -0.789372 -1.246932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481379 0.000000 3 C 2.523052 1.487702 0.000000 4 C 2.795858 2.516556 1.478366 0.000000 5 C 2.419242 2.868701 2.472508 1.362178 0.000000 6 C 1.362044 2.478122 2.883191 2.432329 1.441126 7 H 1.090481 2.199822 3.491463 3.870378 3.417526 8 H 3.882074 3.490332 2.192912 1.090788 2.144080 9 H 3.386405 3.957121 3.465512 2.142549 1.090152 10 H 2.142369 3.470298 3.968315 3.395899 2.180261 11 C 3.782053 2.492116 1.342302 2.449374 3.657074 12 H 4.231345 2.780188 2.139097 3.458351 4.576091 13 H 4.658351 3.490951 2.136256 2.712050 4.024305 14 C 2.445245 1.341610 2.494172 3.777392 4.194049 15 H 3.456409 2.139062 2.784525 4.231061 4.896618 16 H 2.702006 2.135217 3.492178 4.651093 4.843629 17 S 3.088524 3.084312 2.774492 2.466628 2.878144 18 O 4.153634 3.678731 3.079007 3.096489 3.946570 19 O 2.159481 2.603260 3.021466 3.007161 2.977386 6 7 8 9 10 6 C 0.000000 7 H 2.145874 0.000000 8 H 3.432852 4.949666 0.000000 9 H 2.176757 4.295209 2.499439 0.000000 10 H 1.086383 2.506966 4.306533 2.471474 0.000000 11 C 4.208318 4.666858 2.657000 4.536590 5.289132 12 H 4.906035 4.953287 3.736742 5.516190 5.978727 13 H 4.862529 5.611571 2.464862 4.720450 5.917502 14 C 3.656860 2.666219 4.665016 5.277443 4.536174 15 H 4.579532 3.745347 4.951633 5.971316 5.518584 16 H 4.016056 2.474525 5.609904 5.901016 4.712353 17 S 3.180926 3.743275 2.901011 3.531788 3.937397 18 O 4.426807 4.805559 3.186501 4.600462 5.282823 19 O 2.580156 2.502335 3.804960 3.764648 3.206641 11 12 13 14 15 11 C 0.000000 12 H 1.080231 0.000000 13 H 1.080341 1.801557 0.000000 14 C 2.967623 2.734354 4.047937 0.000000 15 H 2.736473 2.128018 3.763613 1.080636 0.000000 16 H 4.048208 3.762599 5.128501 1.080620 1.802569 17 S 3.657790 4.383441 4.059757 4.118458 4.669447 18 O 3.445231 4.046617 3.655519 4.462328 4.707733 19 O 4.133367 4.683307 4.817312 3.515295 4.308490 16 17 18 19 16 H 0.000000 17 S 4.760225 0.000000 18 O 5.220704 1.419530 0.000000 19 O 3.875998 1.433611 2.601840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2793335 1.0684297 0.9171793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4967661763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000149 -0.000025 0.000067 Rot= 1.000000 0.000038 -0.000002 0.000045 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) = 0.435674126174E-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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-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 -0.006953723 -0.002259721 0.003971239 2 6 -0.001811002 -0.000949070 0.001350765 3 6 -0.001380527 -0.000753337 0.001099510 4 6 -0.004556675 -0.000674978 0.004553841 5 6 0.000135332 -0.000184611 0.000682682 6 6 -0.000607578 -0.000596585 0.000285409 7 1 -0.000881836 -0.000246477 0.000476940 8 1 -0.000463683 -0.000033823 0.000423202 9 1 0.000197648 -0.000040792 -0.000145087 10 1 0.000211666 0.000012072 -0.000057626 11 6 0.000251343 0.000076089 -0.000797252 12 1 0.000188624 0.000056961 -0.000215134 13 1 -0.000013892 0.000011035 -0.000049756 14 6 0.000524248 0.000787160 -0.000401635 15 1 0.000329712 0.000145764 -0.000240764 16 1 -0.000055761 0.000072446 0.000027334 17 16 0.005383552 0.002271071 -0.006251705 18 8 0.001728917 0.001212610 0.000506539 19 8 0.007773634 0.001094184 -0.005218499 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773634 RMS 0.002265749 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= -0.0004318315 Current lowest Hessian eigenvalue = 0.0000523163 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.007486288 at pt 47 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52511 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085253 -1.438994 -0.444614 2 6 0 -1.488258 -0.017149 -0.356454 3 6 0 -0.839668 0.792323 0.710142 4 6 0 0.141879 0.086372 1.560157 5 6 0 0.174645 -1.271860 1.617111 6 6 0 -0.457980 -2.062699 0.587488 7 1 0 -1.394002 -1.981217 -1.338948 8 1 0 0.701915 0.700714 2.266435 9 1 0 0.756001 -1.795767 2.375921 10 1 0 -0.312222 -3.139424 0.601076 11 6 0 -1.161645 2.070575 0.964412 12 1 0 -1.900403 2.624780 0.403934 13 1 0 -0.700402 2.654949 1.747338 14 6 0 -2.445636 0.458332 -1.167554 15 1 0 -2.818602 1.471597 -1.125344 16 1 0 -2.920823 -0.135294 -1.935358 17 16 0 1.602640 0.137136 -0.461792 18 8 0 1.854254 1.525270 -0.610930 19 8 0 0.856545 -0.786959 -1.258559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480482 0.000000 3 C 2.524391 1.487797 0.000000 4 C 2.802089 2.518226 1.477948 0.000000 5 C 2.421980 2.869583 2.472302 1.359820 0.000000 6 C 1.359306 2.477251 2.883033 2.434013 1.444217 7 H 1.090489 2.198122 3.492647 3.877972 3.420837 8 H 3.888715 3.491666 2.192469 1.090818 2.142588 9 H 3.387169 3.958036 3.466870 2.141276 1.090067 10 H 2.140678 3.471098 3.968467 3.395851 2.181092 11 C 3.782626 2.491978 1.342479 2.447682 3.658354 12 H 4.230693 2.779900 2.139350 3.457063 4.578364 13 H 4.659735 3.490955 2.136480 2.709624 4.025232 14 C 2.443999 1.341841 2.493275 3.778094 4.196879 15 H 3.455349 2.139480 2.783272 4.230274 4.899709 16 H 2.700236 2.135214 3.491468 4.652732 4.847035 17 S 3.115967 3.096538 2.787036 2.494931 2.888993 18 O 4.177945 3.690014 3.088634 3.117094 3.950847 19 O 2.204141 2.627642 3.040897 3.036217 2.994928 6 7 8 9 10 6 C 0.000000 7 H 2.143347 0.000000 8 H 3.435210 4.958267 0.000000 9 H 2.177956 4.296179 2.499466 0.000000 10 H 1.086631 2.505072 4.306803 2.469127 0.000000 11 C 4.209651 4.666527 2.654173 4.540740 5.291277 12 H 4.907823 4.950686 3.734032 5.521453 5.982243 13 H 4.864177 5.612511 2.460688 4.724944 5.919405 14 C 3.658762 2.662087 4.664558 5.280876 4.541294 15 H 4.582312 3.741262 4.948987 5.975978 5.524852 16 H 4.018114 2.468667 5.610544 5.904518 4.718378 17 S 3.191617 3.773153 2.927824 3.536315 3.941095 18 O 4.433526 4.834939 3.207337 4.599644 5.284122 19 O 2.600650 2.549054 3.829186 3.773227 3.218439 11 12 13 14 15 11 C 0.000000 12 H 1.080297 0.000000 13 H 1.080376 1.801567 0.000000 14 C 2.965339 2.731364 4.045684 0.000000 15 H 2.733380 2.124056 3.760239 1.080552 0.000000 16 H 4.045891 3.759197 5.126206 1.080611 1.802408 17 S 3.662447 4.382826 4.064929 4.121869 4.665670 18 O 3.445969 4.041821 3.655663 4.465114 4.701392 19 O 4.144899 4.690907 4.827653 3.530358 4.315731 16 17 18 19 16 H 0.000000 17 S 4.765222 0.000000 18 O 5.226179 1.418615 0.000000 19 O 3.892459 1.430191 2.600240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755102 1.0611160 0.9125646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0247513995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000179 -0.000020 0.000079 Rot= 1.000000 0.000046 0.000006 0.000055 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) = 0.300047812942E-02 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006436340 -0.002055941 0.003853759 2 6 -0.001992757 -0.000940900 0.001484437 3 6 -0.001584776 -0.000791735 0.001259367 4 6 -0.004396221 -0.000741458 0.004254048 5 6 0.000097650 -0.000267448 0.000646469 6 6 -0.000564141 -0.000580369 0.000379363 7 1 -0.000868672 -0.000234843 0.000503745 8 1 -0.000481957 -0.000046887 0.000426539 9 1 0.000175336 -0.000036357 -0.000120074 10 1 0.000171328 0.000003062 -0.000045211 11 6 0.000255115 0.000099292 -0.000859021 12 1 0.000196073 0.000055900 -0.000224306 13 1 -0.000003129 0.000020567 -0.000066784 14 6 0.000557280 0.000815512 -0.000442510 15 1 0.000336255 0.000141779 -0.000239356 16 1 -0.000040205 0.000084361 0.000008541 17 16 0.005365909 0.002314061 -0.006243015 18 8 0.001787080 0.001281743 0.000566193 19 8 0.007426171 0.000879659 -0.005142184 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426171 RMS 0.002200649 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 = 0.000000935 at pt 45 Maximum DWI gradient std dev = 0.005972595 at pt 47 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.83019 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104724 -1.445237 -0.432539 2 6 0 -1.494513 -0.020104 -0.351550 3 6 0 -0.844871 0.789728 0.714211 4 6 0 0.128321 0.083827 1.573106 5 6 0 0.175008 -1.272488 1.619263 6 6 0 -0.459877 -2.064520 0.588481 7 1 0 -1.425554 -1.989967 -1.321123 8 1 0 0.684313 0.698880 2.281996 9 1 0 0.762654 -1.797558 2.372288 10 1 0 -0.306182 -3.140388 0.599709 11 6 0 -1.160836 2.070984 0.961700 12 1 0 -1.893561 2.627211 0.395228 13 1 0 -0.700225 2.655973 1.744574 14 6 0 -2.443937 0.460882 -1.169080 15 1 0 -2.806724 1.478050 -1.134173 16 1 0 -2.921985 -0.132121 -1.935567 17 16 0 1.608855 0.139785 -0.469168 18 8 0 1.858502 1.528349 -0.609547 19 8 0 0.873699 -0.784943 -1.270380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479695 0.000000 3 C 2.525396 1.487853 0.000000 4 C 2.807320 2.519661 1.477532 0.000000 5 C 2.424345 2.870517 2.472248 1.357903 0.000000 6 C 1.357137 2.476644 2.882839 2.435335 1.446688 7 H 1.090525 2.196632 3.493778 3.884805 3.423806 8 H 3.894431 3.492819 2.191942 1.090845 2.141238 9 H 3.387962 3.958970 3.468055 2.140252 1.089988 10 H 2.139333 3.471772 3.968515 3.395859 2.181762 11 C 3.782969 2.491709 1.342647 2.446331 3.660010 12 H 4.229928 2.779423 2.139590 3.456039 4.580927 13 H 4.660833 3.490847 2.136690 2.707735 4.026729 14 C 2.443210 1.342054 2.492375 3.778660 4.199798 15 H 3.454664 2.139828 2.781937 4.229386 4.902815 16 H 2.699223 2.135259 3.490777 4.654222 4.850631 17 S 3.142793 3.109710 2.800640 2.523092 2.900341 18 O 4.201696 3.702294 3.099375 3.137538 3.955558 19 O 2.247692 2.652858 3.061318 3.065250 3.012624 6 7 8 9 10 6 C 0.000000 7 H 2.141186 0.000000 8 H 3.437084 4.966277 0.000000 9 H 2.178949 4.297274 2.499299 0.000000 10 H 1.086849 2.503209 4.307105 2.467315 0.000000 11 C 4.211060 4.666121 2.651495 4.544798 5.293380 12 H 4.909698 4.948053 3.731459 5.526557 5.985548 13 H 4.865940 5.613320 2.456823 4.729480 5.921469 14 C 3.661035 2.658362 4.663960 5.284323 4.546181 15 H 4.585306 3.737610 4.946176 5.980413 5.530735 16 H 4.020816 2.463420 5.611041 5.908287 4.724375 17 S 3.202692 3.803855 2.955718 3.541642 3.945808 18 O 4.440593 4.865174 3.229204 4.599336 5.286328 19 O 2.621279 2.596386 3.854474 3.782427 3.230707 11 12 13 14 15 11 C 0.000000 12 H 1.080355 0.000000 13 H 1.080401 1.801558 0.000000 14 C 2.962937 2.728178 4.043307 0.000000 15 H 2.730055 2.119789 3.756597 1.080492 0.000000 16 H 4.043448 3.755552 5.123780 1.080594 1.802268 17 S 3.667166 4.381939 4.069854 4.125301 4.661601 18 O 3.446691 4.036713 3.655203 4.468059 4.694901 19 O 4.156661 4.698380 4.838087 3.545286 4.322638 16 17 18 19 16 H 0.000000 17 S 4.769987 0.000000 18 O 5.231495 1.417794 0.000000 19 O 3.908435 1.427416 2.599588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2716713 1.0537250 0.9078149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5474287384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 0.000013 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170072654709E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-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 -0.005862062 -0.001843005 0.003664139 2 6 -0.002091836 -0.000906053 0.001554983 3 6 -0.001716486 -0.000794564 0.001361963 4 6 -0.004143362 -0.000777263 0.003896192 5 6 0.000052230 -0.000317569 0.000602747 6 6 -0.000538323 -0.000552424 0.000443419 7 1 -0.000824774 -0.000215237 0.000509868 8 1 -0.000479037 -0.000057064 0.000412495 9 1 0.000152981 -0.000031422 -0.000099344 10 1 0.000135090 -0.000003127 -0.000034295 11 6 0.000255698 0.000110294 -0.000880652 12 1 0.000195141 0.000051310 -0.000223176 13 1 0.000008698 0.000028385 -0.000080807 14 6 0.000578275 0.000798372 -0.000461484 15 1 0.000329824 0.000130950 -0.000228821 16 1 -0.000021656 0.000090694 -0.000009955 17 16 0.005201943 0.002289704 -0.006101209 18 8 0.001790768 0.001287176 0.000604785 19 8 0.006976886 0.000710843 -0.004930847 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976886 RMS 0.002096206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005107380 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13528 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123461 -1.451089 -0.420486 2 6 0 -1.501361 -0.023111 -0.346183 3 6 0 -0.850705 0.786984 0.718788 4 6 0 0.114871 0.081131 1.585593 5 6 0 0.175209 -1.273382 1.621364 6 6 0 -0.461775 -2.066367 0.589818 7 1 0 -1.457233 -1.998661 -1.302597 8 1 0 0.666068 0.696676 2.297830 9 1 0 0.768774 -1.799206 2.369093 10 1 0 -0.301150 -3.141437 0.598655 11 6 0 -1.159984 2.071451 0.958817 12 1 0 -1.886489 2.629619 0.386178 13 1 0 -0.699584 2.657326 1.741176 14 6 0 -2.442095 0.463469 -1.170742 15 1 0 -2.794576 1.484432 -1.143050 16 1 0 -2.922485 -0.128602 -1.936453 17 16 0 1.615200 0.142552 -0.476739 18 8 0 1.862968 1.531573 -0.608008 19 8 0 0.890689 -0.783211 -1.282324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479003 0.000000 3 C 2.526126 1.487875 0.000000 4 C 2.811676 2.520880 1.477131 0.000000 5 C 2.426370 2.871464 2.472296 1.356328 0.000000 6 C 1.355400 2.476233 2.882622 2.436357 1.448675 7 H 1.090577 2.195330 3.494809 3.890847 3.426432 8 H 3.899301 3.493801 2.191376 1.090868 2.140017 9 H 3.388730 3.959893 3.469092 2.139423 1.089913 10 H 2.138252 3.472345 3.968493 3.395890 2.182312 11 C 3.783134 2.491336 1.342804 2.445297 3.661914 12 H 4.229078 2.778787 2.139809 3.455261 4.583633 13 H 4.661709 3.490654 2.136889 2.706349 4.028658 14 C 2.442788 1.342251 2.491487 3.779106 4.202711 15 H 3.454273 2.140113 2.780558 4.228431 4.905826 16 H 2.698817 2.135341 3.490112 4.655570 4.854306 17 S 3.169088 3.123690 2.815184 2.551073 2.912126 18 O 4.224948 3.715414 3.111080 3.157769 3.960605 19 O 2.290333 2.678808 3.082598 3.094177 3.030442 6 7 8 9 10 6 C 0.000000 7 H 2.139335 0.000000 8 H 3.438566 4.973562 0.000000 9 H 2.179781 4.298394 2.499010 0.000000 10 H 1.087040 2.501444 4.307414 2.465923 0.000000 11 C 4.212504 4.665636 2.649043 4.548733 5.295424 12 H 4.911574 4.945422 3.729106 5.531443 5.988617 13 H 4.867798 5.613983 2.453369 4.734030 5.923662 14 C 3.663510 2.655076 4.663266 5.287704 4.550798 15 H 4.588350 3.734418 4.943305 5.984554 5.536187 16 H 4.023937 2.458833 5.611413 5.912194 4.730258 17 S 3.214139 3.834929 2.984315 3.547622 3.951387 18 O 4.447964 4.895787 3.251694 4.599400 5.289278 19 O 2.642075 2.643949 3.880466 3.792091 3.243423 11 12 13 14 15 11 C 0.000000 12 H 1.080406 0.000000 13 H 1.080418 1.801536 0.000000 14 C 2.960479 2.724868 4.040869 0.000000 15 H 2.726596 2.115328 3.752790 1.080451 0.000000 16 H 4.040945 3.751759 5.121294 1.080573 1.802146 17 S 3.671936 4.380862 4.074489 4.128713 4.657331 18 O 3.447411 4.031444 3.654128 4.471139 4.688411 19 O 4.168581 4.705744 4.848486 3.560072 4.329293 16 17 18 19 16 H 0.000000 17 S 4.774398 0.000000 18 O 5.236555 1.417038 0.000000 19 O 3.923862 1.425104 2.599664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2678667 1.0462787 0.9029587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0679353573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 0.000019 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.474966974423E-03 A.U. after 14 cycles NFock= 13 Conv=0.73D-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=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-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 -0.005298314 -0.001641552 0.003438146 2 6 -0.002121457 -0.000854698 0.001572675 3 6 -0.001781088 -0.000769885 0.001411459 4 6 -0.003844123 -0.000785514 0.003526126 5 6 0.000000148 -0.000339104 0.000557397 6 6 -0.000533101 -0.000517056 0.000483983 7 1 -0.000764047 -0.000192377 0.000500353 8 1 -0.000461150 -0.000064033 0.000387671 9 1 0.000131953 -0.000026489 -0.000083007 10 1 0.000103953 -0.000006923 -0.000024969 11 6 0.000252949 0.000109369 -0.000866371 12 1 0.000188147 0.000044738 -0.000214138 13 1 0.000019862 0.000033457 -0.000090520 14 6 0.000586139 0.000744920 -0.000461005 15 1 0.000314594 0.000116027 -0.000213081 16 1 -0.000003294 0.000091370 -0.000025526 17 16 0.004957273 0.002221201 -0.005868083 18 8 0.001755337 0.001250166 0.000622777 19 8 0.006496220 0.000586383 -0.004653888 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496220 RMS 0.001972347 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733437 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44038 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141583 -1.456617 -0.408454 2 6 0 -1.508703 -0.026149 -0.340428 3 6 0 -0.857073 0.784140 0.723795 4 6 0 0.101567 0.078311 1.597646 5 6 0 0.175209 -1.274460 1.623427 6 6 0 -0.463775 -2.068225 0.591453 7 1 0 -1.488693 -2.007193 -1.283590 8 1 0 0.647486 0.694151 2.313711 9 1 0 0.774412 -1.800724 2.366232 10 1 0 -0.297022 -3.142549 0.597892 11 6 0 -1.159090 2.071948 0.955837 12 1 0 -1.879304 2.631943 0.376979 13 1 0 -0.698463 2.658943 1.737237 14 6 0 -2.440129 0.466006 -1.172504 15 1 0 -2.782323 1.490599 -1.151878 16 1 0 -2.922300 -0.124894 -1.937965 17 16 0 1.621652 0.145419 -0.484484 18 8 0 1.867621 1.534893 -0.606332 19 8 0 0.907588 -0.781668 -1.294368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478392 0.000000 3 C 2.526643 1.487871 0.000000 4 C 2.815290 2.521906 1.476754 0.000000 5 C 2.428098 2.872380 2.472403 1.355019 0.000000 6 C 1.353995 2.475955 2.882392 2.437139 1.450287 7 H 1.090635 2.194196 3.495723 3.896123 3.428734 8 H 3.903428 3.494630 2.190806 1.090888 2.138918 9 H 3.389444 3.960775 3.469995 2.138742 1.089843 10 H 2.137377 3.472832 3.968425 3.395926 2.182769 11 C 3.783168 2.490891 1.342947 2.444537 3.663943 12 H 4.228174 2.778033 2.140003 3.454694 4.586353 13 H 4.662422 3.490401 2.137080 2.705402 4.030871 14 C 2.442636 1.342431 2.490627 3.779451 4.205525 15 H 3.454097 2.140346 2.779176 4.227441 4.908652 16 H 2.698860 2.135447 3.489480 4.656781 4.857940 17 S 3.194960 3.138361 2.830545 2.578843 2.924303 18 O 4.247776 3.729225 3.123592 3.177751 3.965924 19 O 2.332274 2.705415 3.104636 3.122975 3.048401 6 7 8 9 10 6 C 0.000000 7 H 2.137749 0.000000 8 H 3.439738 4.980070 0.000000 9 H 2.180482 4.299474 2.498654 0.000000 10 H 1.087208 2.499817 4.307714 2.464851 0.000000 11 C 4.213937 4.665090 2.646859 4.552498 5.297382 12 H 4.913379 4.942838 3.727014 5.536052 5.991425 13 H 4.869704 5.614507 2.450369 4.738526 5.925924 14 C 3.666039 2.652223 4.662522 5.290934 4.555093 15 H 4.591306 3.731673 4.940468 5.988345 5.541162 16 H 4.027262 2.454891 5.611681 5.916097 4.735916 17 S 3.225968 3.866078 3.013304 3.554135 3.957725 18 O 4.455621 4.926449 3.274481 4.599738 5.292854 19 O 2.663116 2.691503 3.906908 3.802132 3.256607 11 12 13 14 15 11 C 0.000000 12 H 1.080453 0.000000 13 H 1.080429 1.801504 0.000000 14 C 2.958030 2.721525 4.038436 0.000000 15 H 2.723107 2.110808 3.748931 1.080423 0.000000 16 H 4.038454 3.747927 5.118820 1.080548 1.802039 17 S 3.676760 4.379681 4.078821 4.132095 4.652947 18 O 3.448156 4.026147 3.652477 4.474346 4.682046 19 O 4.180634 4.713057 4.858789 3.574737 4.335775 16 17 18 19 16 H 0.000000 17 S 4.778408 0.000000 18 O 5.241324 1.416328 0.000000 19 O 3.938732 1.423127 2.600291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2641341 1.0387834 0.8980152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5881266326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 0.000024 0.000072 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) = -0.668945548853E-03 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=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004773566 -0.001458704 0.003196797 2 6 -0.002096250 -0.000793890 0.001548421 3 6 -0.001788756 -0.000725833 0.001415402 4 6 -0.003526531 -0.000771107 0.003166282 5 6 -0.000057301 -0.000339066 0.000514122 6 6 -0.000546591 -0.000477478 0.000508692 7 1 -0.000696307 -0.000169209 0.000480123 8 1 -0.000433632 -0.000067975 0.000356995 9 1 0.000112342 -0.000021828 -0.000070131 10 1 0.000077183 -0.000008987 -0.000016731 11 6 0.000245846 0.000098293 -0.000822219 12 1 0.000177116 0.000037386 -0.000199514 13 1 0.000029135 0.000035456 -0.000095423 14 6 0.000579790 0.000665621 -0.000444247 15 1 0.000293993 0.000099091 -0.000195027 16 1 0.000012593 0.000087133 -0.000036728 17 16 0.004675790 0.002124329 -0.005573789 18 8 0.001692660 0.001187500 0.000622116 19 8 0.006022486 0.000499268 -0.004355141 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022486 RMS 0.001840771 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683166 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74548 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159201 -1.461875 -0.396443 2 6 0 -1.516446 -0.029196 -0.334356 3 6 0 -0.863877 0.781240 0.729147 4 6 0 0.088443 0.075399 1.609283 5 6 0 0.174964 -1.275659 1.625470 6 6 0 -0.465976 -2.070082 0.593363 7 1 0 -1.519716 -2.015503 -1.264277 8 1 0 0.628819 0.691361 2.329461 9 1 0 0.779577 -1.802123 2.363639 10 1 0 -0.293751 -3.143704 0.597429 11 6 0 -1.158168 2.072443 0.952839 12 1 0 -1.872108 2.634139 0.367810 13 1 0 -0.696888 2.660736 1.732886 14 6 0 -2.438069 0.468412 -1.174327 15 1 0 -2.770100 1.496441 -1.160600 16 1 0 -2.921471 -0.121160 -1.939999 17 16 0 1.628208 0.148370 -0.492378 18 8 0 1.872434 1.538277 -0.604549 19 8 0 0.924471 -0.780237 -1.306522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477852 0.000000 3 C 2.527001 1.487848 0.000000 4 C 2.818291 2.522765 1.476403 0.000000 5 C 2.429569 2.873231 2.472533 1.353922 0.000000 6 C 1.352846 2.475755 2.882152 2.437737 1.451605 7 H 1.090693 2.193212 3.496517 3.900691 3.430735 8 H 3.906916 3.495323 2.190257 1.090904 2.137933 9 H 3.390086 3.961586 3.470773 2.138178 1.089777 10 H 2.136665 3.473236 3.968322 3.395960 2.183152 11 C 3.783116 2.490406 1.343075 2.444002 3.665987 12 H 4.227251 2.777208 2.140170 3.454297 4.588980 13 H 4.663013 3.490114 2.137260 2.704809 4.033221 14 C 2.442665 1.342592 2.489810 3.779710 4.208157 15 H 3.454064 2.140536 2.777831 4.226451 4.911225 16 H 2.699199 2.135566 3.488891 4.657856 4.861414 17 S 3.220519 3.153625 2.846601 2.606373 2.936844 18 O 4.270250 3.743592 3.136758 3.197451 3.971476 19 O 2.373724 2.732627 3.127355 3.151663 3.066558 6 7 8 9 10 6 C 0.000000 7 H 2.136392 0.000000 8 H 3.440666 4.985807 0.000000 9 H 2.181074 4.300471 2.498271 0.000000 10 H 1.087356 2.498355 4.307992 2.464015 0.000000 11 C 4.215313 4.664507 2.644958 4.556037 5.299219 12 H 4.915056 4.940350 3.725198 5.540324 5.993948 13 H 4.871598 5.614912 2.447823 4.742879 5.928179 14 C 3.668491 2.649773 4.661763 5.293938 4.559013 15 H 4.594067 3.729337 4.937746 5.991744 5.545621 16 H 4.030592 2.451541 5.611866 5.919855 4.741226 17 S 3.238205 3.897127 3.042432 3.561099 3.964765 18 O 4.463565 4.956942 3.297311 4.600298 5.296986 19 O 2.684513 2.738926 3.933622 3.812522 3.270332 11 12 13 14 15 11 C 0.000000 12 H 1.080496 0.000000 13 H 1.080436 1.801467 0.000000 14 C 2.955655 2.718248 4.036072 0.000000 15 H 2.719693 2.106368 3.745137 1.080405 0.000000 16 H 4.036043 3.744171 5.116424 1.080521 1.801945 17 S 3.681657 4.378491 4.082873 4.135467 4.648540 18 O 3.448962 4.020943 3.650332 4.477688 4.675902 19 O 4.192837 4.720403 4.868994 3.589328 4.342167 16 17 18 19 16 H 0.000000 17 S 4.782032 0.000000 18 O 5.245825 1.415652 0.000000 19 O 3.953093 1.421403 2.601328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605018 1.0312344 0.8929955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1089006513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 0.000028 0.000074 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) = -0.172882470076E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.41D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004296334 -0.001295265 0.002952434 2 6 -0.002029853 -0.000728419 0.001492311 3 6 -0.001751170 -0.000669635 0.001382525 4 6 -0.003207281 -0.000739482 0.002826421 5 6 -0.000118490 -0.000324751 0.000475535 6 6 -0.000574977 -0.000436477 0.000524252 7 1 -0.000627679 -0.000147288 0.000453221 8 1 -0.000400488 -0.000069302 0.000323736 9 1 0.000093911 -0.000017642 -0.000059549 10 1 0.000053702 -0.000009994 -0.000009000 11 6 0.000233160 0.000079571 -0.000755079 12 1 0.000163561 0.000030106 -0.000181293 13 1 0.000035831 0.000034624 -0.000095706 14 6 0.000558902 0.000570734 -0.000414581 15 1 0.000270501 0.000081615 -0.000176461 16 1 0.000024704 0.000079167 -0.000043196 17 16 0.004385060 0.002009697 -0.005241459 18 8 0.001611743 0.001111007 0.000605613 19 8 0.005575196 0.000441735 -0.004059724 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575196 RMS 0.001708386 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 = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004813867 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05060 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176406 -1.466904 -0.384461 2 6 0 -1.524503 -0.032235 -0.328039 3 6 0 -0.871021 0.778323 0.734761 4 6 0 0.075533 0.072428 1.620517 5 6 0 0.174424 -1.276931 1.627515 6 6 0 -0.468475 -2.071930 0.595544 7 1 0 -1.550168 -2.023557 -1.244792 8 1 0 0.610273 0.688357 2.344936 9 1 0 0.784246 -1.803411 2.361283 10 1 0 -0.291344 -3.144893 0.597303 11 6 0 -1.157240 2.072906 0.949904 12 1 0 -1.864992 2.636183 0.358837 13 1 0 -0.694916 2.662605 1.728274 14 6 0 -2.435961 0.470616 -1.176169 15 1 0 -2.758020 1.501869 -1.169181 16 1 0 -2.920092 -0.117559 -1.942417 17 16 0 1.634873 0.151390 -0.500392 18 8 0 1.877382 1.541701 -0.602685 19 8 0 0.941419 -0.778851 -1.318819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477373 0.000000 3 C 2.527245 1.487813 0.000000 4 C 2.820786 2.523478 1.476081 0.000000 5 C 2.430819 2.873989 2.472657 1.352995 0.000000 6 C 1.351899 2.475592 2.881903 2.438193 1.452690 7 H 1.090747 2.192364 3.497199 3.904619 3.432465 8 H 3.909857 3.495900 2.189747 1.090916 2.137057 9 H 3.390649 3.962302 3.471431 2.137704 1.089715 10 H 2.136081 3.473555 3.968192 3.395986 2.183474 11 C 3.783009 2.489907 1.343187 2.443637 3.667954 12 H 4.226343 2.776362 2.140314 3.454029 4.591430 13 H 4.663510 3.489813 2.137428 2.704481 4.035572 14 C 2.442799 1.342736 2.489051 3.779895 4.210543 15 H 3.454114 2.140691 2.776559 4.225487 4.913498 16 H 2.699704 2.135688 3.488349 4.658794 4.864626 17 S 3.245860 3.169398 2.863241 2.633635 2.949746 18 O 4.292429 3.758394 3.150433 3.216839 3.977253 19 O 2.414876 2.760408 3.150702 3.180273 3.085005 6 7 8 9 10 6 C 0.000000 7 H 2.135237 0.000000 8 H 3.441403 4.990805 0.000000 9 H 2.181570 4.301364 2.497887 0.000000 10 H 1.087487 2.497068 4.308240 2.463349 0.000000 11 C 4.216590 4.663914 2.643330 4.559297 5.300899 12 H 4.916566 4.938008 3.723649 5.544209 5.996172 13 H 4.873414 5.615219 2.445700 4.746990 5.930345 14 C 3.670764 2.647686 4.661023 5.296650 4.562510 15 H 4.596554 3.727365 4.935203 5.994723 5.549537 16 H 4.033762 2.448714 5.611985 5.923348 4.746077 17 S 3.250892 3.927978 3.071486 3.568473 3.972497 18 O 4.471814 4.987130 3.319975 4.601068 5.301651 19 O 2.706407 2.786176 3.960487 3.823294 3.284720 11 12 13 14 15 11 C 0.000000 12 H 1.080535 0.000000 13 H 1.080438 1.801426 0.000000 14 C 2.953413 2.715129 4.033836 0.000000 15 H 2.716450 2.102143 3.741517 1.080395 0.000000 16 H 4.033770 3.740601 5.114165 1.080495 1.801862 17 S 3.686661 4.377388 4.086694 4.138873 4.644199 18 O 3.449875 4.015941 3.647809 4.481187 4.670060 19 O 4.205234 4.727889 4.879138 3.603916 4.348555 16 17 18 19 16 H 0.000000 17 S 4.785339 0.000000 18 O 5.250122 1.415005 0.000000 19 O 3.967045 1.419877 2.602660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2569904 1.0236193 0.8879036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6304727151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 0.000030 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270581952475E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003865937 -0.001149521 0.002712209 2 6 -0.001933990 -0.000661599 0.001413216 3 6 -0.001679692 -0.000607242 0.001321555 4 6 -0.002896114 -0.000695729 0.002509984 5 6 -0.000181607 -0.000302594 0.000443432 6 6 -0.000613901 -0.000396493 0.000535787 7 1 -0.000561574 -0.000127279 0.000422595 8 1 -0.000364487 -0.000068463 0.000289921 9 1 0.000076452 -0.000014078 -0.000050327 10 1 0.000032633 -0.000010509 -0.000001351 11 6 0.000213926 0.000055951 -0.000671950 12 1 0.000148510 0.000023373 -0.000161075 13 1 0.000039726 0.000031555 -0.000092018 14 6 0.000524173 0.000469338 -0.000375253 15 1 0.000245764 0.000064611 -0.000158333 16 1 0.000032579 0.000068795 -0.000045333 17 16 0.004101269 0.001884571 -0.004889250 18 8 0.001519449 0.001028524 0.000576471 19 8 0.005162821 0.000406789 -0.003780278 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162821 RMS 0.001579306 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005026599 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.35571 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193266 -1.471736 -0.372519 2 6 0 -1.532794 -0.035247 -0.321547 3 6 0 -0.878412 0.775422 0.740555 4 6 0 0.062873 0.069430 1.631347 5 6 0 0.173534 -1.278241 1.629593 6 6 0 -0.471364 -2.073765 0.598009 7 1 0 -1.579966 -2.031338 -1.225246 8 1 0 0.592028 0.685190 2.360009 9 1 0 0.788367 -1.804602 2.359168 10 1 0 -0.289850 -3.146116 0.597577 11 6 0 -1.156336 2.073307 0.947110 12 1 0 -1.858047 2.638057 0.350209 13 1 0 -0.692633 2.664452 1.723560 14 6 0 -2.433860 0.472561 -1.177986 15 1 0 -2.746184 1.506821 -1.177591 16 1 0 -2.918293 -0.114226 -1.945070 17 16 0 1.641663 0.154467 -0.508499 18 8 0 1.882443 1.545148 -0.600771 19 8 0 0.958510 -0.777451 -1.331304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476949 0.000000 3 C 2.527407 1.487771 0.000000 4 C 2.822864 2.524066 1.475789 0.000000 5 C 2.431880 2.874638 2.472754 1.352208 0.000000 6 C 1.351113 2.475434 2.881645 2.438541 1.453588 7 H 1.090795 2.191638 3.497778 3.907975 3.433952 8 H 3.912329 3.496376 2.189285 1.090924 2.136283 9 H 3.391133 3.962908 3.471971 2.137302 1.089658 10 H 2.135602 3.473788 3.968036 3.396002 2.183744 11 C 3.782871 2.489420 1.343284 2.443394 3.669770 12 H 4.225479 2.775536 2.140436 3.453852 4.593641 13 H 4.663929 3.489514 2.137580 2.704336 4.037809 14 C 2.442978 1.342861 2.488361 3.780019 4.212638 15 H 3.454200 2.140818 2.775392 4.224575 4.915446 16 H 2.700271 2.135807 3.487860 4.659597 4.867499 17 S 3.271062 3.185611 2.880364 2.660592 2.963021 18 O 4.314357 3.773521 3.164483 3.235882 3.983267 19 O 2.455899 2.788740 3.174633 3.208843 3.103851 6 7 8 9 10 6 C 0.000000 7 H 2.134258 0.000000 8 H 3.441988 4.995112 0.000000 9 H 2.181983 4.302143 2.497522 0.000000 10 H 1.087604 2.495960 4.308455 2.462805 0.000000 11 C 4.217733 4.663336 2.641956 4.562232 5.302391 12 H 4.917882 4.935852 3.722346 5.547670 5.998091 13 H 4.875093 5.615448 2.443952 4.750769 5.932350 14 C 3.672782 2.645917 4.660324 5.299026 4.565548 15 H 4.598713 3.725709 4.932885 5.997269 5.552893 16 H 4.036645 2.446341 5.612052 5.926479 4.750381 17 S 3.264087 3.958581 3.100281 3.576252 3.980954 18 O 4.480403 5.016921 3.342292 4.602072 5.306868 19 O 2.728959 2.833256 3.987408 3.834523 3.299933 11 12 13 14 15 11 C 0.000000 12 H 1.080570 0.000000 13 H 1.080439 1.801383 0.000000 14 C 2.951353 2.712252 4.031777 0.000000 15 H 2.713462 2.098250 3.738162 1.080389 0.000000 16 H 4.031687 3.737311 5.112090 1.080469 1.801788 17 S 3.691821 4.376480 4.090361 4.142376 4.640016 18 O 3.450952 4.011245 3.645048 4.484873 4.664588 19 O 4.217887 4.735629 4.889291 3.618592 4.355030 16 17 18 19 16 H 0.000000 17 S 4.788437 0.000000 18 O 5.254306 1.414384 0.000000 19 O 3.980726 1.418512 2.604188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2536141 1.0159220 0.8827384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1526069619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 0.000031 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360304591959E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003478101 -0.001019116 0.002480117 2 6 -0.001818329 -0.000595781 0.001318758 3 6 -0.001584453 -0.000543256 0.001240591 4 6 -0.002598561 -0.000644167 0.002217578 5 6 -0.000244792 -0.000277651 0.000418771 6 6 -0.000659130 -0.000359488 0.000546685 7 1 -0.000499656 -0.000109367 0.000390208 8 1 -0.000327467 -0.000065876 0.000256770 9 1 0.000059887 -0.000011239 -0.000041807 10 1 0.000013430 -0.000010940 0.000006424 11 6 0.000187713 0.000030033 -0.000579380 12 1 0.000132622 0.000017408 -0.000140111 13 1 0.000040926 0.000026995 -0.000085258 14 6 0.000477278 0.000368779 -0.000329233 15 1 0.000220814 0.000048769 -0.000141043 16 1 0.000036380 0.000057260 -0.000043968 17 16 0.003833043 0.001754137 -0.004531358 18 8 0.001421047 0.000945036 0.000537947 19 8 0.004787349 0.000388465 -0.003521692 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787349 RMS 0.001455986 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005257881 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66082 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209827 -1.476389 -0.360633 2 6 0 -1.541244 -0.038217 -0.314949 3 6 0 -0.885964 0.772565 0.746449 4 6 0 0.050502 0.066433 1.641763 5 6 0 0.172241 -1.279571 1.631741 6 6 0 -0.474734 -2.075591 0.600786 7 1 0 -1.609046 -2.038834 -1.205738 8 1 0 0.574249 0.681914 2.374561 9 1 0 0.791870 -1.805713 2.357323 10 1 0 -0.289349 -3.147383 0.598332 11 6 0 -1.155501 2.073620 0.944528 12 1 0 -1.851367 2.639748 0.342061 13 1 0 -0.690142 2.666191 1.718898 14 6 0 -2.431827 0.474205 -1.179734 15 1 0 -2.734686 1.511254 -1.185799 16 1 0 -2.916227 -0.111270 -1.947807 17 16 0 1.648598 0.157586 -0.516677 18 8 0 1.887597 1.548606 -0.598838 19 8 0 0.975821 -0.775987 -1.344023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476572 0.000000 3 C 2.527512 1.487725 0.000000 4 C 2.824592 2.524545 1.475526 0.000000 5 C 2.432777 2.875168 2.472812 1.351535 0.000000 6 C 1.350456 2.475260 2.881376 2.438806 1.454336 7 H 1.090835 2.191021 3.498264 3.910820 3.435222 8 H 3.914395 3.496764 2.188878 1.090926 2.135606 9 H 3.391538 3.963395 3.472400 2.136957 1.089603 10 H 2.135208 3.473937 3.967856 3.396007 2.183969 11 C 3.782720 2.488963 1.343365 2.443231 3.671382 12 H 4.224682 2.774767 2.140538 3.453734 4.595576 13 H 4.664278 3.489230 2.137714 2.704300 4.039843 14 C 2.443159 1.342969 2.487748 3.780089 4.214414 15 H 3.454288 2.140921 2.774350 4.223729 4.917057 16 H 2.700828 2.135917 3.487427 4.660265 4.869981 17 S 3.296183 3.202206 2.897877 2.687207 2.976701 18 O 4.336055 3.788872 3.178785 3.254542 3.989550 19 O 2.496933 2.817608 3.199115 3.237407 3.123221 6 7 8 9 10 6 C 0.000000 7 H 2.133435 0.000000 8 H 3.442452 4.998778 0.000000 9 H 2.182324 4.302806 2.497187 0.000000 10 H 1.087709 2.495025 4.308631 2.462348 0.000000 11 C 4.218716 4.662792 2.640810 4.564808 5.303673 12 H 4.918992 4.933917 3.721261 5.550685 5.999705 13 H 4.876584 5.615616 2.442526 4.754142 5.934133 14 C 3.674496 2.644430 4.659683 5.301039 4.568110 15 H 4.600514 3.724324 4.930823 5.999382 5.555691 16 H 4.039155 2.444359 5.612078 5.929187 4.754082 17 S 3.277857 3.988899 3.128642 3.584467 3.990201 18 O 4.489378 5.046243 3.364095 4.603364 5.312685 19 O 2.752338 2.880181 4.014300 3.846315 3.316160 11 12 13 14 15 11 C 0.000000 12 H 1.080600 0.000000 13 H 1.080439 1.801339 0.000000 14 C 2.949513 2.709681 4.029930 0.000000 15 H 2.710788 2.094781 3.735144 1.080385 0.000000 16 H 4.029827 3.734371 5.110232 1.080445 1.801721 17 S 3.697199 4.375878 4.093970 4.146053 4.636089 18 O 3.452255 4.006961 3.642202 4.488786 4.659551 19 O 4.230871 4.743745 4.899542 3.633460 4.361694 16 17 18 19 16 H 0.000000 17 S 4.791455 0.000000 18 O 5.258482 1.413791 0.000000 19 O 3.994301 1.417283 2.605834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2503818 1.0081254 0.8774949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6748097645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000210 -0.000042 0.000101 Rot= 1.000000 0.000068 0.000031 0.000074 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) = -0.442477584261E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-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=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-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 -0.003127706 -0.000901805 0.002258218 2 6 -0.001690614 -0.000532677 0.001215367 3 6 -0.001474025 -0.000481032 0.001146789 4 6 -0.002317720 -0.000588237 0.001948780 5 6 -0.000306250 -0.000253534 0.000401692 6 6 -0.000706731 -0.000326828 0.000558743 7 1 -0.000442586 -0.000093512 0.000357283 8 1 -0.000290647 -0.000061913 0.000225029 9 1 0.000044258 -0.000009179 -0.000033606 10 1 -0.000004158 -0.000011539 0.000014373 11 6 0.000154740 0.000004043 -0.000483117 12 1 0.000116327 0.000012274 -0.000119355 13 1 0.000039753 0.000021672 -0.000076396 14 6 0.000420640 0.000274513 -0.000279175 15 1 0.000196287 0.000034543 -0.000124691 16 1 0.000036649 0.000045600 -0.000040067 17 16 0.003584176 0.001622249 -0.004178652 18 8 0.001320594 0.000863598 0.000493103 19 8 0.004447012 0.000381765 -0.003284318 ------------------------------------------------------------------- Cartesian Forces: Max 0.004447012 RMS 0.001339849 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005465001 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96593 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226111 -1.480877 -0.348826 2 6 0 -1.549786 -0.041130 -0.308306 3 6 0 -0.893600 0.769774 0.752373 4 6 0 0.038464 0.063464 1.651744 5 6 0 0.170488 -1.280911 1.634001 6 6 0 -0.478667 -2.077416 0.603912 7 1 0 -1.637345 -2.046035 -1.186365 8 1 0 0.557092 0.678580 2.388474 9 1 0 0.794674 -1.806768 2.355798 10 1 0 -0.289935 -3.148713 0.599662 11 6 0 -1.154787 2.073823 0.942223 12 1 0 -1.845053 2.641244 0.334508 13 1 0 -0.687561 2.667748 1.714427 14 6 0 -2.429930 0.475519 -1.181365 15 1 0 -2.723622 1.515142 -1.193761 16 1 0 -2.914053 -0.108767 -1.950487 17 16 0 1.655701 0.160737 -0.524904 18 8 0 1.892825 1.552067 -0.596914 19 8 0 0.993417 -0.774416 -1.357021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476238 0.000000 3 C 2.527574 1.487677 0.000000 4 C 2.826025 2.524930 1.475292 0.000000 5 C 2.433532 2.875579 2.472824 1.350958 0.000000 6 C 1.349905 2.475056 2.881094 2.439005 1.454959 7 H 1.090866 2.190502 3.498663 3.913206 3.436297 8 H 3.916105 3.497075 2.188527 1.090923 2.135017 9 H 3.391869 3.963764 3.472724 2.136659 1.089553 10 H 2.134885 3.474004 3.967653 3.395998 2.184155 11 C 3.782563 2.488548 1.343431 2.443115 3.672758 12 H 4.223968 2.774080 2.140625 3.453650 4.597215 13 H 4.664562 3.488969 2.137828 2.704319 4.041612 14 C 2.443314 1.343061 2.487215 3.780114 4.215863 15 H 3.454357 2.141006 2.773444 4.222960 4.918335 16 H 2.701324 2.136015 3.487050 4.660804 4.872050 17 S 3.321255 3.219131 2.915698 2.713433 2.990832 18 O 4.357529 3.804358 3.193231 3.272776 3.996147 19 O 2.538080 2.846997 3.224112 3.265984 3.143241 6 7 8 9 10 6 C 0.000000 7 H 2.132748 0.000000 8 H 3.442815 5.001855 0.000000 9 H 2.182602 4.303358 2.496892 0.000000 10 H 1.087802 2.494254 4.308767 2.461952 0.000000 11 C 4.219524 4.662293 2.639863 4.567010 5.304734 12 H 4.919893 4.932218 3.720366 5.553250 6.001025 13 H 4.877855 5.615731 2.441371 4.757066 5.935658 14 C 3.675884 2.643189 4.659108 5.302681 4.570196 15 H 4.601949 3.723176 4.929029 6.001072 5.557944 16 H 4.041243 2.442719 5.612072 5.931439 4.757156 17 S 3.292276 4.018896 3.156402 3.593172 4.000326 18 O 4.498790 5.075027 3.385218 4.605020 5.319170 19 O 2.776707 2.926953 4.041077 3.858792 3.333600 11 12 13 14 15 11 C 0.000000 12 H 1.080625 0.000000 13 H 1.080438 1.801296 0.000000 14 C 2.947913 2.707456 4.028316 0.000000 15 H 2.708467 2.091792 3.732506 1.080382 0.000000 16 H 4.028212 3.731826 5.108611 1.080423 1.801660 17 S 3.702864 4.375703 4.097632 4.149988 4.632521 18 O 3.453855 4.003197 3.639428 4.492967 4.655016 19 O 4.244264 4.752359 4.909988 3.648629 4.368651 16 17 18 19 16 H 0.000000 17 S 4.794536 0.000000 18 O 5.262757 1.413228 0.000000 19 O 4.007945 1.416174 2.607531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2472979 1.0002141 0.8721660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1964966968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000220 -0.000054 0.000114 Rot= 1.000000 0.000068 0.000030 0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517594045419E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002809996 -0.000795834 0.002047510 2 6 -0.001556908 -0.000473493 0.001108292 3 6 -0.001355394 -0.000422824 0.001046200 4 6 -0.002055371 -0.000530595 0.001702982 5 6 -0.000364290 -0.000232476 0.000391641 6 6 -0.000753154 -0.000299218 0.000572419 7 1 -0.000390503 -0.000079587 0.000324562 8 1 -0.000254865 -0.000056911 0.000195176 9 1 0.000029670 -0.000007894 -0.000025558 10 1 -0.000020175 -0.000012412 0.000022376 11 6 0.000115884 -0.000020269 -0.000387895 12 1 0.000099948 0.000007949 -0.000099514 13 1 0.000036640 0.000016209 -0.000066340 14 6 0.000357127 0.000190171 -0.000227413 15 1 0.000172586 0.000022211 -0.000109273 16 1 0.000034124 0.000034592 -0.000034555 17 16 0.003355464 0.001491836 -0.003839214 18 8 0.001221200 0.000785972 0.000444656 19 8 0.004138012 0.000382574 -0.003066052 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138012 RMS 0.001231639 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005616234 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.27104 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242120 -1.485202 -0.337129 2 6 0 -1.558354 -0.043973 -0.301679 3 6 0 -0.901247 0.767064 0.758261 4 6 0 0.026803 0.060544 1.661269 5 6 0 0.168225 -1.282264 1.636420 6 6 0 -0.483236 -2.079253 0.607429 7 1 0 -1.664796 -2.052927 -1.167230 8 1 0 0.540709 0.675243 2.401636 9 1 0 0.796698 -1.807793 2.354657 10 1 0 -0.291707 -3.150132 0.601664 11 6 0 -1.154253 2.073898 0.940248 12 1 0 -1.839214 2.642531 0.327649 13 1 0 -0.685016 2.669073 1.710268 14 6 0 -2.428236 0.476492 -1.182836 15 1 0 -2.713088 1.518477 -1.201423 16 1 0 -2.911930 -0.106759 -1.952987 17 16 0 1.662993 0.163905 -0.533165 18 8 0 1.898112 1.555524 -0.595027 19 8 0 1.011352 -0.772700 -1.370330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475942 0.000000 3 C 2.527603 1.487630 0.000000 4 C 2.827205 2.525234 1.475083 0.000000 5 C 2.434164 2.875877 2.472788 1.350462 0.000000 6 C 1.349441 2.474818 2.880800 2.439149 1.455479 7 H 1.090887 2.190070 3.498982 3.915185 3.437201 8 H 3.917503 3.497320 2.188230 1.090916 2.134509 9 H 3.392131 3.964019 3.472951 2.136400 1.089505 10 H 2.134621 3.473996 3.967428 3.395975 2.184306 11 C 3.782408 2.488184 1.343483 2.443023 3.673884 12 H 4.223344 2.773488 2.140697 3.453581 4.598555 13 H 4.664783 3.488734 2.137922 2.704351 4.043085 14 C 2.443427 1.343136 2.486762 3.780100 4.216994 15 H 3.454395 2.141074 2.772679 4.222271 4.919295 16 H 2.701735 2.136101 3.486729 4.661221 4.873706 17 S 3.346292 3.236337 2.933754 2.739223 3.005468 18 O 4.378765 3.819896 3.207721 3.290537 4.003111 19 O 2.579399 2.876882 3.249586 3.294575 3.164027 6 7 8 9 10 6 C 0.000000 7 H 2.132181 0.000000 8 H 3.443093 5.004395 0.000000 9 H 2.182825 4.303805 2.496638 0.000000 10 H 1.087887 2.493636 4.308864 2.461602 0.000000 11 C 4.220154 4.661846 2.639088 4.568839 5.305574 12 H 4.920589 4.930761 3.719635 5.555374 6.002067 13 H 4.878891 5.615804 2.440441 4.759521 5.936905 14 C 3.676942 2.642166 4.658602 5.303962 4.571826 15 H 4.603026 3.722232 4.927501 6.002364 5.559687 16 H 4.042897 2.441377 5.612039 5.933231 4.759614 17 S 3.307418 4.048526 3.183401 3.602440 4.011425 18 O 4.508694 5.103200 3.405499 4.607130 5.326403 19 O 2.802215 2.973550 4.067649 3.872082 3.352448 11 12 13 14 15 11 C 0.000000 12 H 1.080645 0.000000 13 H 1.080438 1.801254 0.000000 14 C 2.946562 2.705593 4.026944 0.000000 15 H 2.706513 2.089309 3.730267 1.080379 0.000000 16 H 4.026848 3.729694 5.107233 1.080405 1.801605 17 S 3.708894 4.376076 4.101464 4.154268 4.629419 18 O 3.455823 4.000066 3.636885 4.497457 4.651049 19 O 4.258138 4.761582 4.920727 3.664206 4.376012 16 17 18 19 16 H 0.000000 17 S 4.797820 0.000000 18 O 5.267234 1.412696 0.000000 19 O 4.021829 1.415172 2.609227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2443630 0.9921771 0.8667441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7171330068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000235 -0.000067 0.000130 Rot= 1.000000 0.000068 0.000029 0.000072 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) = -0.586180558048E-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=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002521024 -0.000699884 0.001848467 2 6 -0.001421883 -0.000419012 0.001001669 3 6 -0.001234090 -0.000369987 0.000943747 4 6 -0.001812642 -0.000473296 0.001479697 5 6 -0.000417368 -0.000215537 0.000387511 6 6 -0.000795253 -0.000276745 0.000587137 7 1 -0.000343315 -0.000067471 0.000292520 8 1 -0.000220759 -0.000051194 0.000167534 9 1 0.000016255 -0.000007324 -0.000017645 10 1 -0.000034533 -0.000013546 0.000030220 11 6 0.000072596 -0.000041663 -0.000297364 12 1 0.000083778 0.000004381 -0.000081095 13 1 0.000032065 0.000011068 -0.000055860 14 6 0.000289777 0.000117773 -0.000175986 15 1 0.000149987 0.000011904 -0.000094778 16 1 0.000029592 0.000024752 -0.000028211 17 16 0.003146013 0.001365173 -0.003518749 18 8 0.001125190 0.000713061 0.000394885 19 8 0.003855615 0.000387548 -0.002863698 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855615 RMS 0.001131630 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005688074 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57614 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257836 -1.489367 -0.325579 2 6 0 -1.566891 -0.046735 -0.295121 3 6 0 -0.908843 0.764449 0.764057 4 6 0 0.015565 0.057693 1.670310 5 6 0 0.165407 -1.283637 1.639048 6 6 0 -0.488500 -2.081118 0.611376 7 1 0 -1.691321 -2.059494 -1.148446 8 1 0 0.525239 0.671953 2.413944 9 1 0 0.797860 -1.808820 2.353969 10 1 0 -0.294752 -3.151667 0.604430 11 6 0 -1.153960 2.073834 0.938645 12 1 0 -1.833963 2.643597 0.321562 13 1 0 -0.682633 2.670131 1.706518 14 6 0 -2.426812 0.477124 -1.184102 15 1 0 -2.703180 1.521263 -1.208718 16 1 0 -2.910004 -0.105262 -1.955200 17 16 0 1.670497 0.167079 -0.541447 18 8 0 1.903446 1.558969 -0.593202 19 8 0 1.029658 -0.770811 -1.383967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475680 0.000000 3 C 2.527606 1.487584 0.000000 4 C 2.828165 2.525469 1.474900 0.000000 5 C 2.434688 2.876072 2.472707 1.350035 0.000000 6 C 1.349048 2.474546 2.880495 2.439249 1.455912 7 H 1.090900 2.189714 3.499228 3.916800 3.437952 8 H 3.918628 3.497506 2.187984 1.090905 2.134074 9 H 3.392331 3.964172 3.473091 2.136175 1.089461 10 H 2.134406 3.473922 3.967185 3.395937 2.184426 11 C 3.782255 2.487871 1.343522 2.442938 3.674766 12 H 4.222808 2.772997 2.140758 3.453516 4.599610 13 H 4.664944 3.488529 2.137996 2.704372 4.044256 14 C 2.443493 1.343198 2.486385 3.780053 4.217826 15 H 3.454396 2.141129 2.772049 4.221661 4.919962 16 H 2.702049 2.136174 3.486460 4.661527 4.874970 17 S 3.371282 3.253778 2.951980 2.764531 3.020667 18 O 4.399736 3.835411 3.222171 3.307781 4.010502 19 O 2.620904 2.907222 3.275488 3.323163 3.185677 6 7 8 9 10 6 C 0.000000 7 H 2.131717 0.000000 8 H 3.443300 5.006452 0.000000 9 H 2.183002 4.304156 2.496428 0.000000 10 H 1.087962 2.493154 4.308921 2.461286 0.000000 11 C 4.220612 4.661449 2.638463 4.570310 5.306204 12 H 4.921096 4.929537 3.719042 5.557084 6.002855 13 H 4.879692 5.615837 2.439697 4.761518 5.937877 14 C 3.677690 2.641335 4.658165 5.304903 4.573036 15 H 4.603770 3.721467 4.926225 6.003288 5.560963 16 H 4.044131 2.440300 5.611985 5.934585 4.761494 17 S 3.323350 4.077731 3.209494 3.612354 4.023595 18 O 4.519142 5.130684 3.424789 4.609787 5.334462 19 O 2.828976 3.019917 4.093915 3.886304 3.372871 11 12 13 14 15 11 C 0.000000 12 H 1.080660 0.000000 13 H 1.080439 1.801213 0.000000 14 C 2.945452 2.704089 4.025807 0.000000 15 H 2.704919 2.087326 3.728419 1.080376 0.000000 16 H 4.025728 3.727966 5.106091 1.080389 1.801554 17 S 3.715366 4.377117 4.105586 4.158975 4.626890 18 O 3.458233 3.997678 3.634721 4.502298 4.647718 19 O 4.272554 4.771513 4.931848 3.680282 4.383879 16 17 18 19 16 H 0.000000 17 S 4.801442 0.000000 18 O 5.272002 1.412197 0.000000 19 O 4.036112 1.414267 2.610879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2415749 0.9840091 0.8612229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2363451653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 0.000027 0.000070 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) = -0.648773986768E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-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 -0.002257741 -0.000613086 0.001661403 2 6 -0.001289092 -0.000369683 0.000898606 3 6 -0.001114382 -0.000323154 0.000843261 4 6 -0.001590335 -0.000417961 0.001278589 5 6 -0.000464152 -0.000202837 0.000387848 6 6 -0.000830318 -0.000258937 0.000601618 7 1 -0.000300820 -0.000056986 0.000261514 8 1 -0.000188852 -0.000045084 0.000142332 9 1 0.000004143 -0.000007363 -0.000009951 10 1 -0.000047085 -0.000014832 0.000037639 11 6 0.000026748 -0.000059396 -0.000214123 12 1 0.000068130 0.000001498 -0.000064425 13 1 0.000026506 0.000006546 -0.000045558 14 6 0.000221535 0.000058030 -0.000126665 15 1 0.000128707 0.000003635 -0.000081228 16 1 0.000023803 0.000016358 -0.000021657 17 16 0.002954086 0.001243967 -0.003220935 18 8 0.001034225 0.000645244 0.000345585 19 8 0.003594895 0.000394040 -0.002673852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594895 RMS 0.001039750 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005667167 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88123 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273229 -1.493368 -0.314222 2 6 0 -1.575340 -0.049408 -0.288681 3 6 0 -0.916331 0.761936 0.769714 4 6 0 0.004791 0.054928 1.678849 5 6 0 0.161999 -1.285044 1.641929 6 6 0 -0.494497 -2.083027 0.615787 7 1 0 -1.716836 -2.065721 -1.130126 8 1 0 0.510799 0.668759 2.425314 9 1 0 0.798091 -1.809881 2.353804 10 1 0 -0.299133 -3.153346 0.608035 11 6 0 -1.153970 2.073622 0.937445 12 1 0 -1.829403 2.644429 0.316304 13 1 0 -0.680533 2.670907 1.703252 14 6 0 -2.425715 0.477431 -1.185127 15 1 0 -2.693987 1.523520 -1.215578 16 1 0 -2.908403 -0.104263 -1.957044 17 16 0 1.678227 0.170248 -0.549742 18 8 0 1.908816 1.562396 -0.591463 19 8 0 1.048345 -0.768728 -1.397930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475447 0.000000 3 C 2.527586 1.487539 0.000000 4 C 2.828938 2.525643 1.474738 0.000000 5 C 2.435119 2.876177 2.472586 1.349667 0.000000 6 C 1.348717 2.474245 2.880182 2.439311 1.456272 7 H 1.090905 2.189423 3.499407 3.918098 3.438570 8 H 3.919516 3.497643 2.187783 1.090891 2.133705 9 H 3.392478 3.964236 3.473158 2.135978 1.089419 10 H 2.134233 3.473793 3.966927 3.395885 2.184521 11 C 3.782104 2.487608 1.343550 2.442854 3.675419 12 H 4.222352 2.772600 2.140809 3.453450 4.600404 13 H 4.665048 3.488350 2.138051 2.704369 4.045141 14 C 2.443511 1.343247 2.486079 3.779978 4.218391 15 H 3.454361 2.141171 2.771544 4.221123 4.920369 16 H 2.702271 2.136236 3.486239 4.661734 4.875881 17 S 3.396201 3.271407 2.970318 2.789320 3.036485 18 O 4.420404 3.850836 3.236509 3.324468 4.018373 19 O 2.662561 2.937955 3.301752 3.351713 3.208260 6 7 8 9 10 6 C 0.000000 7 H 2.131343 0.000000 8 H 3.443447 5.008083 0.000000 9 H 2.183138 4.304425 2.496259 0.000000 10 H 1.088031 2.492792 4.308941 2.460997 0.000000 11 C 4.220912 4.661098 2.637964 4.571456 5.306642 12 H 4.921433 4.928524 3.718567 5.558418 6.003418 13 H 4.880274 5.615835 2.439107 4.763089 5.938593 14 C 3.678157 2.640674 4.657790 5.305540 4.573874 15 H 4.604219 3.720858 4.925177 6.003887 5.561832 16 H 4.044985 2.439456 5.611913 5.935540 4.762859 17 S 3.340125 4.106441 3.234557 3.623000 4.036914 18 O 4.530174 5.157397 3.442961 4.613086 5.343413 19 O 2.857062 3.065964 4.119772 3.901555 3.394996 11 12 13 14 15 11 C 0.000000 12 H 1.080669 0.000000 13 H 1.080441 1.801173 0.000000 14 C 2.944567 2.702919 4.024889 0.000000 15 H 2.703659 2.085811 3.726937 1.080371 0.000000 16 H 4.024834 3.726616 5.105168 1.080375 1.801507 17 S 3.722352 4.378936 4.110113 4.164183 4.625034 18 O 3.461152 3.996138 3.633076 4.507522 4.645087 19 O 4.287555 4.782225 4.943424 3.696930 4.392346 16 17 18 19 16 H 0.000000 17 S 4.805521 0.000000 18 O 5.277136 1.411733 0.000000 19 O 4.050923 1.413453 2.612459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2389288 0.9757115 0.8555986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7539945060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000279 -0.000093 0.000171 Rot= 1.000000 0.000067 0.000024 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705903420044E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002017815 -0.000534874 0.001486670 2 6 -0.001161251 -0.000325602 0.000801284 3 6 -0.000999485 -0.000282395 0.000747611 4 6 -0.001389041 -0.000365900 0.001099400 5 6 -0.000503534 -0.000193772 0.000391025 6 6 -0.000856195 -0.000244922 0.000614149 7 1 -0.000262784 -0.000048023 0.000231858 8 1 -0.000159603 -0.000038906 0.000119713 9 1 -0.000006563 -0.000007859 -0.000002608 10 1 -0.000057679 -0.000016100 0.000044339 11 6 -0.000019553 -0.000073178 -0.000139839 12 1 0.000053322 -0.000000772 -0.000049694 13 1 0.000020409 0.000002790 -0.000035849 14 6 0.000155107 0.000010648 -0.000080900 15 1 0.000108932 -0.000002691 -0.000068695 16 1 0.000017407 0.000009496 -0.000015330 17 16 0.002777686 0.001129524 -0.002947708 18 8 0.000949386 0.000582516 0.000298054 19 8 0.003351253 0.000400019 -0.002493479 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351253 RMS 0.000955674 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005550584 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.18631 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288262 -1.497202 -0.303104 2 6 0 -1.583654 -0.051985 -0.282399 3 6 0 -0.923665 0.759530 0.775193 4 6 0 -0.005489 0.052261 1.686874 5 6 0 0.157977 -1.286499 1.645104 6 6 0 -0.501243 -2.084994 0.620684 7 1 0 -1.741263 -2.071594 -1.112385 8 1 0 0.497477 0.665702 2.435687 9 1 0 0.797338 -1.811009 2.354225 10 1 0 -0.304878 -3.155190 0.612533 11 6 0 -1.154337 2.073262 0.936665 12 1 0 -1.825625 2.645020 0.311907 13 1 0 -0.678827 2.671401 1.700521 14 6 0 -2.424995 0.477433 -1.185880 15 1 0 -2.685588 1.525278 -1.221937 16 1 0 -2.907233 -0.103732 -1.958460 17 16 0 1.686197 0.173399 -0.558047 18 8 0 1.914216 1.565797 -0.589829 19 8 0 1.067396 -0.766440 -1.412196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475242 0.000000 3 C 2.527547 1.487495 0.000000 4 C 2.829551 2.525769 1.474597 0.000000 5 C 2.435471 2.876208 2.472433 1.349350 0.000000 6 C 1.348437 2.473923 2.879866 2.439342 1.456572 7 H 1.090904 2.189187 3.499526 3.919123 3.439074 8 H 3.920204 3.497738 2.187621 1.090874 2.133394 9 H 3.392580 3.964225 3.473163 2.135806 1.089379 10 H 2.134095 3.473623 3.966660 3.395819 2.184593 11 C 3.781954 2.487389 1.343568 2.442767 3.675873 12 H 4.221967 2.772289 2.140851 3.453379 4.600971 13 H 4.665102 3.488196 2.138090 2.704341 4.045773 14 C 2.443489 1.343285 2.485836 3.779880 4.218728 15 H 3.454296 2.141203 2.771150 4.220650 4.920556 16 H 2.702412 2.136287 3.486062 4.661858 4.876487 17 S 3.421010 3.289181 2.988723 2.813565 3.052971 18 O 4.440726 3.866113 3.250681 3.340574 4.026772 19 O 2.704298 2.968999 3.328300 3.380176 3.231809 6 7 8 9 10 6 C 0.000000 7 H 2.131046 0.000000 8 H 3.443545 5.009347 0.000000 9 H 2.183242 4.304623 2.496127 0.000000 10 H 1.088093 2.492534 4.308930 2.460730 0.000000 11 C 4.221074 4.660785 2.637571 4.572316 5.306916 12 H 4.921622 4.927695 3.718191 5.559424 6.003790 13 H 4.880663 5.615800 2.438644 4.764283 5.939084 14 C 3.678386 2.640157 4.657471 5.305916 4.574400 15 H 4.604419 3.720382 4.924326 6.004209 5.562360 16 H 4.045513 2.438814 5.611828 5.936152 4.763786 17 S 3.357773 4.134582 3.258506 3.634457 4.051438 18 O 4.541813 5.183262 3.459923 4.617109 5.353296 19 O 2.886489 3.111572 4.145123 3.917906 3.418888 11 12 13 14 15 11 C 0.000000 12 H 1.080675 0.000000 13 H 1.080443 1.801137 0.000000 14 C 2.943881 2.702045 4.024166 0.000000 15 H 2.702698 2.084715 3.725782 1.080365 0.000000 16 H 4.024139 3.725598 5.104440 1.080364 1.801463 17 S 3.729917 4.381624 4.115153 4.169953 4.623942 18 O 3.464639 3.995531 3.632071 4.513155 4.643210 19 O 4.303156 4.793763 4.955507 3.714193 4.401484 16 17 18 19 16 H 0.000000 17 S 4.810152 0.000000 18 O 5.282694 1.411303 0.000000 19 O 4.066358 1.412722 2.613947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364178 0.9672922 0.8498710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2702037649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000306 -0.000106 0.000195 Rot= 1.000000 0.000067 0.000021 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758075468144E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-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 -0.001799468 -0.000464862 0.001324650 2 6 -0.001040375 -0.000286672 0.000711153 3 6 -0.000891761 -0.000247405 0.000658833 4 6 -0.001209142 -0.000318145 0.000941791 5 6 -0.000534742 -0.000187309 0.000395426 6 6 -0.000871426 -0.000233586 0.000622968 7 1 -0.000228942 -0.000040436 0.000203857 8 1 -0.000133364 -0.000032970 0.000099738 9 1 -0.000015795 -0.000008642 0.000004220 10 1 -0.000066175 -0.000017162 0.000050049 11 6 -0.000064179 -0.000083070 -0.000075387 12 1 0.000039687 -0.000002505 -0.000036965 13 1 0.000014171 -0.000000170 -0.000027013 14 6 0.000092795 -0.000025356 -0.000039837 15 1 0.000090813 -0.000007254 -0.000057252 16 1 0.000010958 0.000004114 -0.000009546 17 16 0.002614890 0.001022689 -0.002699566 18 8 0.000871278 0.000524733 0.000253142 19 8 0.003120777 0.000404009 -0.002320262 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120777 RMS 0.000878898 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005347810 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49139 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302894 -1.500867 -0.292271 2 6 0 -1.591792 -0.054462 -0.276308 3 6 0 -0.930813 0.757230 0.780471 4 6 0 -0.015262 0.049702 1.694387 5 6 0 0.153333 -1.288015 1.648606 6 6 0 -0.508727 -2.087029 0.626073 7 1 0 -1.764533 -2.077104 -1.095327 8 1 0 0.485316 0.662814 2.445040 9 1 0 0.795568 -1.812231 2.355286 10 1 0 -0.311974 -3.157213 0.617944 11 6 0 -1.155104 2.072757 0.936310 12 1 0 -1.822696 2.645368 0.308377 13 1 0 -0.677605 2.671623 1.698358 14 6 0 -2.424685 0.477161 -1.186340 15 1 0 -2.678044 1.526576 -1.227737 16 1 0 -2.906572 -0.103622 -1.959413 17 16 0 1.694417 0.176524 -0.566362 18 8 0 1.919642 1.569164 -0.588321 19 8 0 1.086773 -0.763941 -1.426724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475060 0.000000 3 C 2.527493 1.487454 0.000000 4 C 2.830030 2.525853 1.474474 0.000000 5 C 2.435756 2.876179 2.472258 1.349076 0.000000 6 C 1.348200 2.473590 2.879550 2.439349 1.456819 7 H 1.090897 2.188997 3.499593 3.919917 3.439482 8 H 3.920725 3.497799 2.187493 1.090855 2.133132 9 H 3.392647 3.964155 3.473120 2.135656 1.089342 10 H 2.133986 3.473424 3.966388 3.395742 2.184645 11 C 3.781803 2.487207 1.343578 2.442677 3.676161 12 H 4.221638 2.772049 2.140885 3.453306 4.601348 13 H 4.665111 3.488063 2.138114 2.704290 4.046191 14 C 2.443434 1.343314 2.485646 3.779766 4.218879 15 H 3.454207 2.141225 2.770850 4.220234 4.920566 16 H 2.702487 2.136330 3.485922 4.661914 4.876844 17 S 3.445670 3.307061 3.007160 2.837265 3.070162 18 O 4.460659 3.881196 3.264648 3.356096 4.035736 19 O 2.746006 3.000254 3.355044 3.408494 3.256319 6 7 8 9 10 6 C 0.000000 7 H 2.130812 0.000000 8 H 3.443603 5.010306 0.000000 9 H 2.183318 4.304765 2.496029 0.000000 10 H 1.088150 2.492360 4.308892 2.460484 0.000000 11 C 4.221122 4.660503 2.637268 4.572936 5.307052 12 H 4.921689 4.927017 3.717898 5.560155 6.004003 13 H 4.880890 5.615736 2.438285 4.765159 5.939386 14 C 3.678425 2.639764 4.657198 5.306078 4.574676 15 H 4.604421 3.720019 4.923639 6.004304 5.562617 16 H 4.045776 2.438346 5.611732 5.936482 4.764360 17 S 3.376302 4.162087 3.281302 3.646793 4.067184 18 O 4.554062 5.208212 3.475635 4.621926 5.364124 19 O 2.917217 3.156606 4.169884 3.935391 3.444547 11 12 13 14 15 11 C 0.000000 12 H 1.080677 0.000000 13 H 1.080446 1.801102 0.000000 14 C 2.943366 2.701423 4.023609 0.000000 15 H 2.701992 2.083978 3.724906 1.080359 0.000000 16 H 4.023615 3.724863 5.103878 1.080355 1.801422 17 S 3.738114 4.385252 4.120797 4.176333 4.623686 18 O 3.468742 3.995920 3.631805 4.519212 4.642132 19 O 4.319351 4.806138 4.968125 3.732085 4.411339 16 17 18 19 16 H 0.000000 17 S 4.815409 0.000000 18 O 5.288710 1.410906 0.000000 19 O 4.082472 1.412065 2.615334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2340340 0.9587651 0.8440436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7853352720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000336 -0.000118 0.000219 Rot= 1.000000 0.000065 0.000019 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805762685695E-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=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-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 -0.001601301 -0.000402738 0.001175730 2 6 -0.000927970 -0.000252581 0.000629019 3 6 -0.000792830 -0.000217609 0.000578231 4 6 -0.001050667 -0.000275444 0.000805210 5 6 -0.000557366 -0.000182244 0.000399585 6 6 -0.000875245 -0.000223775 0.000626494 7 1 -0.000198997 -0.000034086 0.000177795 8 1 -0.000110409 -0.000027540 0.000082413 9 1 -0.000023530 -0.000009533 0.000010382 10 1 -0.000072514 -0.000017852 0.000054539 11 6 -0.000105220 -0.000089432 -0.000021007 12 1 0.000027499 -0.000003789 -0.000026212 13 1 0.000008137 -0.000002381 -0.000019203 14 6 0.000036456 -0.000051412 -0.000004197 15 1 0.000074481 -0.000010295 -0.000046978 16 1 0.000004878 0.000000071 -0.000004489 17 16 0.002464049 0.000924021 -0.002475804 18 8 0.000800075 0.000471584 0.000211289 19 8 0.002900473 0.000405034 -0.002152797 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900473 RMS 0.000808812 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005081345 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79647 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317091 -1.504361 -0.281762 2 6 0 -1.599722 -0.056840 -0.270430 3 6 0 -0.937755 0.755034 0.785534 4 6 0 -0.024536 0.047251 1.701410 5 6 0 0.148074 -1.289603 1.652457 6 6 0 -0.516912 -2.089139 0.631940 7 1 0 -1.786597 -2.082247 -1.079037 8 1 0 0.474308 0.660114 2.453392 9 1 0 0.792775 -1.813567 2.357020 10 1 0 -0.320360 -3.159414 0.624252 11 6 0 -1.156300 2.072113 0.936375 12 1 0 -1.820647 2.645475 0.305694 13 1 0 -0.676938 2.671594 1.696773 14 6 0 -2.424807 0.476650 -1.186495 15 1 0 -2.671394 1.527459 -1.232940 16 1 0 -2.906465 -0.103879 -1.959891 17 16 0 1.702892 0.179613 -0.574693 18 8 0 1.925095 1.572489 -0.586955 19 8 0 1.106413 -0.761237 -1.441456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474898 0.000000 3 C 2.527426 1.487414 0.000000 4 C 2.830401 2.525906 1.474366 0.000000 5 C 2.435987 2.876107 2.472068 1.348840 0.000000 6 C 1.348000 2.473255 2.879239 2.439336 1.457023 7 H 1.090887 2.188844 3.499617 3.920524 3.439810 8 H 3.921113 3.497832 2.187392 1.090835 2.132913 9 H 3.392685 3.964042 3.473042 2.135525 1.089306 10 H 2.133901 3.473210 3.966119 3.395657 2.184681 11 C 3.781650 2.487056 1.343582 2.442588 3.676316 12 H 4.221352 2.771865 2.140914 3.453231 4.601573 13 H 4.665082 3.487946 2.138126 2.704223 4.046441 14 C 2.443355 1.343336 2.485502 3.779640 4.218888 15 H 3.454100 2.141240 2.770628 4.219868 4.920442 16 H 2.702513 2.136368 3.485815 4.661918 4.877008 17 S 3.470140 3.325018 3.025614 2.860450 3.088082 18 O 4.480169 3.896054 3.278395 3.371057 4.045286 19 O 2.787560 3.031607 3.381890 3.436612 3.281749 6 7 8 9 10 6 C 0.000000 7 H 2.130632 0.000000 8 H 3.443630 5.011016 0.000000 9 H 2.183373 4.304862 2.495958 0.000000 10 H 1.088201 2.492254 4.308833 2.460256 0.000000 11 C 4.221080 4.660243 2.637037 4.573362 5.307080 12 H 4.921659 4.926459 3.717672 5.560663 6.004089 13 H 4.880988 5.615644 2.438010 4.765779 5.939537 14 C 3.678321 2.639472 4.656963 5.306075 4.574764 15 H 4.604275 3.719748 4.923085 6.004226 5.562670 16 H 4.045838 2.438021 5.611629 5.936592 4.764664 17 S 3.395692 4.188903 3.302968 3.660058 4.084130 18 O 4.566905 5.232198 3.490117 4.627582 5.375872 19 O 2.949148 3.200925 4.193999 3.954009 3.471899 11 12 13 14 15 11 C 0.000000 12 H 1.080676 0.000000 13 H 1.080449 1.801070 0.000000 14 C 2.942990 2.701007 4.023190 0.000000 15 H 2.701497 2.083536 3.724261 1.080353 0.000000 16 H 4.023230 3.724356 5.103453 1.080347 1.801383 17 S 3.746980 4.389861 4.127119 4.183351 4.624322 18 O 3.473493 3.997337 3.632357 4.525700 4.641879 19 O 4.336107 4.819325 4.981279 3.750584 4.421926 16 17 18 19 16 H 0.000000 17 S 4.821339 0.000000 18 O 5.295199 1.410542 0.000000 19 O 4.099278 1.411475 2.616618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2317681 0.9501476 0.8381231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2999263896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 0.000016 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849395637442E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001422069 -0.000348170 0.001040128 2 6 -0.000825040 -0.000222920 0.000555229 3 6 -0.000703718 -0.000192326 0.000506561 4 6 -0.000913284 -0.000238201 0.000688808 5 6 -0.000571369 -0.000177466 0.000402295 6 6 -0.000867650 -0.000214445 0.000623614 7 1 -0.000172644 -0.000028813 0.000153919 8 1 -0.000090846 -0.000022804 0.000067664 9 1 -0.000029785 -0.000010377 0.000015742 10 1 -0.000076710 -0.000018063 0.000057661 11 6 -0.000141122 -0.000092760 0.000023525 12 1 0.000016979 -0.000004699 -0.000017344 13 1 0.000002568 -0.000003947 -0.000012479 14 6 -0.000012600 -0.000069133 0.000025638 15 1 0.000060006 -0.000012096 -0.000037907 16 1 -0.000000523 -0.000002827 -0.000000253 17 16 0.002323818 0.000833725 -0.002274876 18 8 0.000735635 0.000422763 0.000172643 19 8 0.002688355 0.000402561 -0.001990568 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688355 RMS 0.000744764 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004780467 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10155 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330823 -1.507687 -0.271607 2 6 0 -1.607427 -0.059120 -0.264778 3 6 0 -0.944488 0.752935 0.790383 4 6 0 -0.033342 0.044907 1.707981 5 6 0 0.142219 -1.291268 1.656669 6 6 0 -0.525737 -2.091320 0.638258 7 1 0 -1.807433 -2.087030 -1.063575 8 1 0 0.464391 0.657606 2.460803 9 1 0 0.788974 -1.815031 2.359445 10 1 0 -0.329933 -3.161786 0.631406 11 6 0 -1.157938 2.071343 0.936844 12 1 0 -1.819477 2.645355 0.303813 13 1 0 -0.676868 2.671337 1.695761 14 6 0 -2.425365 0.475934 -1.186347 15 1 0 -2.665651 1.527976 -1.237524 16 1 0 -2.906927 -0.104447 -1.959904 17 16 0 1.711627 0.182660 -0.583048 18 8 0 1.930578 1.575763 -0.585746 19 8 0 1.126240 -0.758335 -1.456327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474755 0.000000 3 C 2.527348 1.487376 0.000000 4 C 2.830685 2.525934 1.474272 0.000000 5 C 2.436173 2.876006 2.471872 1.348636 0.000000 6 C 1.347830 2.472926 2.878938 2.439308 1.457192 7 H 1.090876 2.188721 3.499606 3.920980 3.440074 8 H 3.921397 3.497845 2.187312 1.090816 2.132730 9 H 3.392703 3.963900 3.472938 2.135411 1.089272 10 H 2.133836 3.472991 3.965854 3.395565 2.184704 11 C 3.781494 2.486928 1.343581 2.442501 3.676372 12 H 4.221096 2.771723 2.140937 3.453158 4.601682 13 H 4.665022 3.487843 2.138129 2.704147 4.046563 14 C 2.443261 1.343352 2.485395 3.779510 4.218795 15 H 3.453984 2.141249 2.770468 4.219543 4.920226 16 H 2.702505 2.136400 3.485735 4.661886 4.877031 17 S 3.494391 3.343033 3.044088 2.883176 3.106741 18 O 4.499231 3.910670 3.291926 3.385511 4.055431 19 O 2.828824 3.062944 3.408747 3.464488 3.308029 6 7 8 9 10 6 C 0.000000 7 H 2.130493 0.000000 8 H 3.443634 5.011532 0.000000 9 H 2.183411 4.304925 2.495909 0.000000 10 H 1.088248 2.492201 4.308758 2.460045 0.000000 11 C 4.220970 4.659999 2.636865 4.573638 5.307026 12 H 4.921555 4.925989 3.717501 5.560997 6.004078 13 H 4.880989 5.615529 2.437802 4.766201 5.939574 14 C 3.678119 2.639261 4.656759 5.305953 4.574720 15 H 4.604030 3.719551 4.922634 6.004024 5.562584 16 H 4.045760 2.437812 5.611520 5.936544 4.764778 17 S 3.415900 4.214995 3.323582 3.674279 4.102217 18 O 4.580302 5.255197 3.503453 4.634102 5.388482 19 O 2.982141 3.244398 4.217445 3.973722 3.500806 11 12 13 14 15 11 C 0.000000 12 H 1.080673 0.000000 13 H 1.080451 1.801041 0.000000 14 C 2.942727 2.700753 4.022882 0.000000 15 H 2.701170 2.083331 3.723800 1.080346 0.000000 16 H 4.022955 3.724026 5.103138 1.080340 1.801347 17 S 3.756540 4.395462 4.134173 4.191023 4.625880 18 O 3.478909 3.999782 3.633777 4.532613 4.642458 19 O 4.353368 4.833265 4.994948 3.769642 4.433230 16 17 18 19 16 H 0.000000 17 S 4.827960 0.000000 18 O 5.302157 1.410206 0.000000 19 O 4.116746 1.410945 2.617802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296107 0.9414593 0.8321189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8145997249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000396 -0.000137 0.000266 Rot= 1.000000 0.000062 0.000014 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889359150347E-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=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001260624 -0.000300727 0.000917842 2 6 -0.000732140 -0.000197192 0.000489763 3 6 -0.000624889 -0.000170849 0.000444048 4 6 -0.000796177 -0.000206485 0.000591370 5 6 -0.000577122 -0.000172118 0.000402692 6 6 -0.000849273 -0.000204811 0.000613782 7 1 -0.000149552 -0.000024456 0.000132393 8 1 -0.000074655 -0.000018862 0.000055390 9 1 -0.000034628 -0.000011051 0.000020218 10 1 -0.000078861 -0.000017759 0.000059360 11 6 -0.000170826 -0.000093627 0.000058796 12 1 0.000008234 -0.000005310 -0.000010219 13 1 -0.000002353 -0.000004981 -0.000006836 14 6 -0.000053626 -0.000080172 0.000049683 15 1 0.000047420 -0.000012935 -0.000030045 16 1 -0.000005053 -0.000004784 0.000003138 17 16 0.002193098 0.000751692 -0.002094653 18 8 0.000677590 0.000377981 0.000137128 19 8 0.002483436 0.000396446 -0.001833850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483436 RMS 0.000686122 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004474261 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.40664 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344075 -1.510849 -0.261825 2 6 0 -1.614901 -0.061308 -0.259350 3 6 0 -0.951022 0.750925 0.795032 4 6 0 -0.041733 0.042662 1.714157 5 6 0 0.135801 -1.293012 1.661244 6 6 0 -0.535124 -2.093565 0.644982 7 1 0 -1.827041 -2.091465 -1.048978 8 1 0 0.455454 0.655282 2.467375 9 1 0 0.784204 -1.816626 2.362560 10 1 0 -0.340553 -3.164306 0.639322 11 6 0 -1.160014 2.070458 0.937693 12 1 0 -1.819149 2.645027 0.302669 13 1 0 -0.677416 2.670880 1.695303 14 6 0 -2.426348 0.475049 -1.185904 15 1 0 -2.660803 1.528175 -1.241487 16 1 0 -2.907945 -0.105267 -1.959479 17 16 0 1.720627 0.185661 -0.591439 18 8 0 1.936096 1.578980 -0.584712 19 8 0 1.146170 -0.755250 -1.471271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474626 0.000000 3 C 2.527263 1.487340 0.000000 4 C 2.830900 2.525945 1.474189 0.000000 5 C 2.436325 2.875888 2.471676 1.348459 0.000000 6 C 1.347686 2.472611 2.878647 2.439269 1.457331 7 H 1.090863 2.188619 3.499567 3.921319 3.440288 8 H 3.921602 3.497843 2.187248 1.090796 2.132575 9 H 3.392708 3.963743 3.472819 2.135310 1.089240 10 H 2.133786 3.472776 3.965596 3.395469 2.184715 11 C 3.781334 2.486817 1.343577 2.442419 3.676356 12 H 4.220860 2.771612 2.140955 3.453087 4.601706 13 H 4.664937 3.487750 2.138124 2.704067 4.046593 14 C 2.443159 1.343364 2.485318 3.779379 4.218636 15 H 3.453864 2.141252 2.770358 4.219255 4.919953 16 H 2.702476 2.136430 3.485677 4.661830 4.876962 17 S 3.518407 3.361105 3.062602 2.905535 3.126136 18 O 4.517834 3.925046 3.305271 3.399541 4.066167 19 O 2.869670 3.094159 3.435535 3.492095 3.335068 6 7 8 9 10 6 C 0.000000 7 H 2.130389 0.000000 8 H 3.443620 5.011900 0.000000 9 H 2.183436 4.304965 2.495875 0.000000 10 H 1.088291 2.492186 4.308673 2.459851 0.000000 11 C 4.220812 4.659763 2.636738 4.573801 5.306911 12 H 4.921397 4.925584 3.717372 5.561200 6.003993 13 H 4.880917 5.615394 2.437648 4.766474 5.939526 14 C 3.677859 2.639112 4.656578 5.305753 4.574592 15 H 4.603724 3.719411 4.922262 6.003742 5.562408 16 H 4.045593 2.437693 5.611410 5.936390 4.764765 17 S 3.436862 4.240353 3.343284 3.689465 4.121349 18 O 4.594199 5.277207 3.515787 4.641488 5.401866 19 O 3.016018 3.286912 4.240238 3.994471 3.531076 11 12 13 14 15 11 C 0.000000 12 H 1.080668 0.000000 13 H 1.080454 1.801014 0.000000 14 C 2.942549 2.700620 4.022660 0.000000 15 H 2.700975 2.083305 3.723484 1.080340 0.000000 16 H 4.022766 3.723830 5.102909 1.080333 1.801312 17 S 3.766802 4.402037 4.141994 4.199349 4.628373 18 O 3.484992 4.003220 3.636091 4.539936 4.643858 19 O 4.371066 4.847872 5.009094 3.789189 4.445208 16 17 18 19 16 H 0.000000 17 S 4.835272 0.000000 18 O 5.309558 1.409897 0.000000 19 O 4.134812 1.410467 2.618892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2275516 0.9327192 0.8260415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3299691447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 0.000012 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) = -0.925992846106E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-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 -0.001115789 -0.000259854 0.000808545 2 6 -0.000649374 -0.000174900 0.000432307 3 6 -0.000556295 -0.000152510 0.000390533 4 6 -0.000698111 -0.000180020 0.000511380 5 6 -0.000575300 -0.000165699 0.000400300 6 6 -0.000821318 -0.000194405 0.000597075 7 1 -0.000129390 -0.000020868 0.000113275 8 1 -0.000061666 -0.000015719 0.000045437 9 1 -0.000038166 -0.000011481 0.000023777 10 1 -0.000079137 -0.000016984 0.000059674 11 6 -0.000193841 -0.000092564 0.000085641 12 1 0.000001283 -0.000005681 -0.000004672 13 1 -0.000006516 -0.000005604 -0.000002220 14 6 -0.000086410 -0.000086044 0.000068247 15 1 0.000036674 -0.000013078 -0.000023345 16 1 -0.000008620 -0.000006005 0.000005718 17 16 0.002070969 0.000677571 -0.001932829 18 8 0.000625416 0.000336957 0.000104580 19 8 0.002285590 0.000386889 -0.001683423 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285590 RMS 0.000632319 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004185587 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71173 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356839 -1.513855 -0.252424 2 6 0 -1.622149 -0.063409 -0.254138 3 6 0 -0.957382 0.748992 0.799507 4 6 0 -0.049782 0.040504 1.720010 5 6 0 0.128858 -1.294829 1.666174 6 6 0 -0.544981 -2.095861 0.652056 7 1 0 -1.845446 -2.095572 -1.035253 8 1 0 0.447341 0.653123 2.473242 9 1 0 0.778520 -1.818349 2.366347 10 1 0 -0.352052 -3.166946 0.647893 11 6 0 -1.162512 2.069475 0.938891 12 1 0 -1.819594 2.644515 0.302179 13 1 0 -0.678576 2.670250 1.695369 14 6 0 -2.427734 0.474026 -1.185184 15 1 0 -2.656819 1.528104 -1.244845 16 1 0 -2.909479 -0.106288 -1.958658 17 16 0 1.729899 0.188611 -0.599881 18 8 0 1.941660 1.582132 -0.583868 19 8 0 1.166116 -0.751995 -1.486225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474511 0.000000 3 C 2.527173 1.487306 0.000000 4 C 2.831064 2.525944 1.474116 0.000000 5 C 2.436449 2.875764 2.471485 1.348305 0.000000 6 C 1.347564 2.472315 2.878369 2.439222 1.457445 7 H 1.090850 2.188536 3.499507 3.921569 3.440461 8 H 3.921749 3.497829 2.187196 1.090776 2.132442 9 H 3.392703 3.963580 3.472691 2.135221 1.089209 10 H 2.133748 3.472571 3.965348 3.395370 2.184718 11 C 3.781170 2.486720 1.343570 2.442342 3.676291 12 H 4.220636 2.771521 2.140970 3.453021 4.601672 13 H 4.664833 3.487664 2.138114 2.703989 4.046561 14 C 2.443056 1.343373 2.485264 3.779252 4.218442 15 H 3.453746 2.141252 2.770285 4.219000 4.919653 16 H 2.702438 2.136457 3.485637 4.661761 4.876836 17 S 3.542184 3.379242 3.081199 2.927643 3.146257 18 O 4.535977 3.939195 3.318477 3.413256 4.077481 19 O 2.909983 3.125157 3.462192 3.519432 3.362766 6 7 8 9 10 6 C 0.000000 7 H 2.130310 0.000000 8 H 3.443594 5.012159 0.000000 9 H 2.183451 4.304989 2.495853 0.000000 10 H 1.088330 2.492198 4.308580 2.459673 0.000000 11 C 4.220621 4.659534 2.636647 4.573883 5.306753 12 H 4.921201 4.925223 3.717277 5.561308 6.003856 13 H 4.880796 5.615242 2.437535 4.766641 5.939418 14 C 3.677571 2.639010 4.656416 5.305508 4.574418 15 H 4.603392 3.719313 4.921948 6.003417 5.562186 16 H 4.045378 2.437641 5.611300 5.936174 4.764680 17 S 3.458503 4.264990 3.362263 3.705607 4.141403 18 O 4.608528 5.298248 3.527317 4.649725 5.415911 19 O 3.050586 3.328376 4.262437 4.016174 3.562482 11 12 13 14 15 11 C 0.000000 12 H 1.080662 0.000000 13 H 1.080455 1.800989 0.000000 14 C 2.942437 2.700576 4.022504 0.000000 15 H 2.700877 2.083412 3.723278 1.080334 0.000000 16 H 4.022640 3.723729 5.102745 1.080327 1.801279 17 S 3.777765 4.409544 4.150597 4.208320 4.631794 18 O 3.491730 4.007589 3.639307 4.547646 4.646054 19 O 4.389122 4.863038 5.023663 3.809136 4.457797 16 17 18 19 16 H 0.000000 17 S 4.843250 0.000000 18 O 5.317364 1.409610 0.000000 19 O 4.153386 1.410034 2.619898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2255809 0.9239448 0.8199018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8465652709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 0.000010 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) = -0.959595254449E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-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=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-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 -0.000986353 -0.000224875 0.000711601 2 6 -0.000576455 -0.000155563 0.000382382 3 6 -0.000497501 -0.000136739 0.000345509 4 6 -0.000617440 -0.000158275 0.000447033 5 6 -0.000566910 -0.000158068 0.000395023 6 6 -0.000785303 -0.000183058 0.000574125 7 1 -0.000111829 -0.000017914 0.000096522 8 1 -0.000051582 -0.000013305 0.000037622 9 1 -0.000040534 -0.000011635 0.000026443 10 1 -0.000077773 -0.000015837 0.000058729 11 6 -0.000210169 -0.000090044 0.000105053 12 1 -0.000003964 -0.000005861 -0.000000516 13 1 -0.000009881 -0.000005911 0.000001448 14 6 -0.000111221 -0.000088084 0.000081867 15 1 0.000027667 -0.000012743 -0.000017721 16 1 -0.000011221 -0.000006669 0.000007552 17 16 0.001956638 0.000610851 -0.001787117 18 8 0.000578517 0.000299426 0.000074797 19 8 0.002095314 0.000374305 -0.001540352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095314 RMS 0.000582875 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003927763 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01682 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369118 -1.516713 -0.243402 2 6 0 -1.629185 -0.065433 -0.249123 3 6 0 -0.963604 0.747126 0.803842 4 6 0 -0.057580 0.038419 1.725624 5 6 0 0.121432 -1.296714 1.671449 6 6 0 -0.555210 -2.098193 0.659417 7 1 0 -1.862689 -2.099374 -1.022389 8 1 0 0.439864 0.651102 2.478563 9 1 0 0.771987 -1.820190 2.370779 10 1 0 -0.364247 -3.169672 0.656994 11 6 0 -1.165403 2.068408 0.940405 12 1 0 -1.820720 2.643848 0.302248 13 1 0 -0.680328 2.669474 1.695921 14 6 0 -2.429492 0.472893 -1.184207 15 1 0 -2.653650 1.527805 -1.247625 16 1 0 -2.911471 -0.107463 -1.957494 17 16 0 1.739449 0.191507 -0.608389 18 8 0 1.947278 1.585215 -0.583230 19 8 0 1.185996 -0.748588 -1.501135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474409 0.000000 3 C 2.527079 1.487274 0.000000 4 C 2.831189 2.525936 1.474052 0.000000 5 C 2.436554 2.875641 2.471301 1.348169 0.000000 6 C 1.347460 2.472040 2.878105 2.439169 1.457540 7 H 1.090837 2.188465 3.499433 3.921753 3.440605 8 H 3.921853 3.497808 2.187152 1.090756 2.132327 9 H 3.392694 3.963418 3.472561 2.135142 1.089179 10 H 2.133718 3.472379 3.965110 3.395270 2.184714 11 C 3.781003 2.486633 1.343561 2.442273 3.676196 12 H 4.220420 2.771444 2.140981 3.452959 4.601597 13 H 4.664715 3.487584 2.138100 2.703914 4.046488 14 C 2.442957 1.343379 2.485230 3.779133 4.218233 15 H 3.453632 2.141248 2.770240 4.218775 4.919348 16 H 2.702397 2.136482 3.485611 4.661688 4.876684 17 S 3.565728 3.397467 3.099936 2.949639 3.167087 18 O 4.553672 3.953145 3.331606 3.426784 4.089353 19 O 2.949663 3.155863 3.488675 3.546524 3.391021 6 7 8 9 10 6 C 0.000000 7 H 2.130252 0.000000 8 H 3.443558 5.012338 0.000000 9 H 2.183460 4.305003 2.495838 0.000000 10 H 1.088365 2.492226 4.308483 2.459509 0.000000 11 C 4.220409 4.659309 2.636583 4.573909 5.306566 12 H 4.920980 4.924894 3.717206 5.561348 6.003680 13 H 4.880640 5.615077 2.437454 4.766732 5.939268 14 C 3.677277 2.638941 4.656269 5.305245 4.574225 15 H 4.603056 3.719245 4.921678 6.003075 5.561945 16 H 4.045145 2.437637 5.611192 5.935928 4.764559 17 S 3.480736 4.288930 3.380743 3.722680 4.162241 18 O 4.623216 5.318355 3.538282 4.658784 5.430493 19 O 3.085647 3.368723 4.284138 4.038743 3.594776 11 12 13 14 15 11 C 0.000000 12 H 1.080655 0.000000 13 H 1.080456 1.800965 0.000000 14 C 2.942373 2.700592 4.022397 0.000000 15 H 2.700852 2.083610 3.723153 1.080328 0.000000 16 H 4.022559 3.723693 5.102629 1.080320 1.801247 17 S 3.789417 4.417922 4.159987 4.217915 4.636123 18 O 3.499103 4.012803 3.643414 4.555716 4.649006 19 O 4.407454 4.878642 5.038599 3.829387 4.470919 16 17 18 19 16 H 0.000000 17 S 4.851858 0.000000 18 O 5.325525 1.409344 0.000000 19 O 4.172354 1.409640 2.620828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2236881 0.9151511 0.8137102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3647957698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000476 -0.000153 0.000326 Rot= 1.000000 0.000055 0.000010 0.000048 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) = -0.990430227137E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-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 -0.000870979 -0.000195053 0.000626095 2 6 -0.000512753 -0.000138741 0.000339347 3 6 -0.000447720 -0.000123064 0.000308213 4 6 -0.000552232 -0.000140543 0.000396361 5 6 -0.000553107 -0.000149360 0.000387097 6 6 -0.000743032 -0.000170859 0.000545979 7 1 -0.000096559 -0.000015476 0.000082006 8 1 -0.000044038 -0.000011499 0.000031730 9 1 -0.000041900 -0.000011528 0.000028297 10 1 -0.000075037 -0.000014450 0.000056708 11 6 -0.000220232 -0.000086439 0.000118115 12 1 -0.000007669 -0.000005880 0.000002437 13 1 -0.000012480 -0.000005988 0.000004282 14 6 -0.000128729 -0.000087393 0.000091228 15 1 0.000020244 -0.000012109 -0.000013063 16 1 -0.000012919 -0.000006932 0.000008735 17 16 0.001849364 0.000550880 -0.001655439 18 8 0.000536294 0.000265182 0.000047620 19 8 0.001913485 0.000359251 -0.001405748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913485 RMS 0.000537402 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003705565 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32192 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380918 -1.519432 -0.234752 2 6 0 -1.636029 -0.067387 -0.244281 3 6 0 -0.969732 0.745315 0.808078 4 6 0 -0.065226 0.036391 1.731092 5 6 0 0.113567 -1.298655 1.677054 6 6 0 -0.565710 -2.100543 0.666999 7 1 0 -1.878816 -2.102894 -1.010361 8 1 0 0.432817 0.649187 2.483515 9 1 0 0.764676 -1.822134 2.375821 10 1 0 -0.376947 -3.172446 0.666492 11 6 0 -1.168653 2.067273 0.942198 12 1 0 -1.822418 2.643058 0.302774 13 1 0 -0.682637 2.668578 1.696920 14 6 0 -2.431582 0.471676 -1.182998 15 1 0 -2.651239 1.527317 -1.249860 16 1 0 -2.913849 -0.108753 -1.956042 17 16 0 1.749283 0.194346 -0.616979 18 8 0 1.952963 1.588223 -0.582816 19 8 0 1.205731 -0.745044 -1.515959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474316 0.000000 3 C 2.526984 1.487245 0.000000 4 C 2.831284 2.525924 1.473994 0.000000 5 C 2.436642 2.875524 2.471127 1.348049 0.000000 6 C 1.347371 2.471789 2.877854 2.439112 1.457619 7 H 1.090826 2.188404 3.499350 3.921889 3.440724 8 H 3.921927 3.497781 2.187115 1.090736 2.132226 9 H 3.392682 3.963264 3.472432 2.135071 1.089151 10 H 2.133695 3.472203 3.964883 3.395170 2.184704 11 C 3.780836 2.486553 1.343552 2.442209 3.676081 12 H 4.220211 2.771375 2.140989 3.452901 4.601498 13 H 4.664587 3.487509 2.138084 2.703844 4.046390 14 C 2.442862 1.343384 2.485210 3.779025 4.218026 15 H 3.453525 2.141242 2.770217 4.218577 4.919054 16 H 2.702357 2.136507 3.485597 4.661617 4.876525 17 S 3.589052 3.415809 3.118878 2.971672 3.188606 18 O 4.570933 3.966928 3.344731 3.440267 4.101763 19 O 2.988632 3.186218 3.514962 3.573417 3.419742 6 7 8 9 10 6 C 0.000000 7 H 2.130208 0.000000 8 H 3.443516 5.012461 0.000000 9 H 2.183463 4.305009 2.495827 0.000000 10 H 1.088397 2.492265 4.308384 2.459360 0.000000 11 C 4.220186 4.659089 2.636538 4.573896 5.306361 12 H 4.920744 4.924588 3.717154 5.561341 6.003479 13 H 4.880463 5.614905 2.437398 4.766772 5.939090 14 C 3.676993 2.638894 4.656136 5.304981 4.574031 15 H 4.602732 3.719197 4.921443 6.002737 5.561706 16 H 4.044914 2.437664 5.611088 5.935677 4.764428 17 S 3.503471 4.312211 3.398974 3.740655 4.183712 18 O 4.638183 5.337571 3.548946 4.668629 5.445478 19 O 3.121007 3.407905 4.305469 4.062094 3.627705 11 12 13 14 15 11 C 0.000000 12 H 1.080648 0.000000 13 H 1.080455 1.800942 0.000000 14 C 2.942342 2.700648 4.022327 0.000000 15 H 2.700876 2.083865 3.723087 1.080323 0.000000 16 H 4.022511 3.723699 5.102549 1.080313 1.801216 17 S 3.801742 4.427097 4.170155 4.228111 4.641330 18 O 3.507085 4.018762 3.648390 4.564113 4.652669 19 O 4.425987 4.894559 5.053843 3.849846 4.484489 16 17 18 19 16 H 0.000000 17 S 4.861046 0.000000 18 O 5.333980 1.409094 0.000000 19 O 4.191596 1.409279 2.621688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2218629 0.9063505 0.8074767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8849363536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000498 -0.000156 0.000342 Rot= 1.000000 0.000052 0.000010 0.000045 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) = -0.101873415305E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000768321 -0.000169666 0.000550957 2 6 -0.000457377 -0.000124009 0.000302458 3 6 -0.000405933 -0.000111112 0.000277741 4 6 -0.000500388 -0.000126061 0.000357316 5 6 -0.000535175 -0.000139894 0.000376991 6 6 -0.000696298 -0.000158045 0.000513938 7 1 -0.000083275 -0.000013457 0.000069512 8 1 -0.000038628 -0.000010156 0.000027523 9 1 -0.000042445 -0.000011200 0.000029450 10 1 -0.000071228 -0.000012959 0.000053843 11 6 -0.000224770 -0.000082036 0.000125932 12 1 -0.000010041 -0.000005772 0.000004385 13 1 -0.000014383 -0.000005899 0.000006402 14 6 -0.000139873 -0.000084850 0.000097073 15 1 0.000014212 -0.000011297 -0.000009241 16 1 -0.000013826 -0.000006918 0.000009374 17 16 0.001748412 0.000497058 -0.001536082 18 8 0.000498182 0.000233922 0.000022948 19 8 0.001741156 0.000342354 -0.001280522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748412 RMS 0.000495599 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518349 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62703 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392245 -1.522021 -0.226462 2 6 0 -1.642705 -0.069279 -0.239585 3 6 0 -0.975812 0.743549 0.812261 4 6 0 -0.072824 0.034406 1.736509 5 6 0 0.105301 -1.300641 1.682974 6 6 0 -0.576381 -2.102892 0.674734 7 1 0 -1.893873 -2.106157 -0.999139 8 1 0 0.425984 0.647343 2.488280 9 1 0 0.756652 -1.824164 2.381440 10 1 0 -0.389965 -3.175234 0.676252 11 6 0 -1.172222 2.066088 0.944237 12 1 0 -1.824573 2.642175 0.303655 13 1 0 -0.685464 2.667585 1.698324 14 6 0 -2.433965 0.470393 -1.181580 15 1 0 -2.649525 1.526670 -1.251586 16 1 0 -2.916534 -0.110123 -1.954359 17 16 0 1.759408 0.197125 -0.625668 18 8 0 1.958723 1.591151 -0.582641 19 8 0 1.225253 -0.741376 -1.530667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474233 0.000000 3 C 2.526889 1.487217 0.000000 4 C 2.831358 2.525911 1.473942 0.000000 5 C 2.436719 2.875415 2.470963 1.347941 0.000000 6 C 1.347294 2.471561 2.877618 2.439053 1.457684 7 H 1.090814 2.188351 3.499262 3.921989 3.440826 8 H 3.921979 3.497752 2.187082 1.090716 2.132135 9 H 3.392669 3.963119 3.472305 2.135006 1.089123 10 H 2.133676 3.472042 3.964666 3.395072 2.184691 11 C 3.780671 2.486479 1.343542 2.442151 3.675958 12 H 4.220007 2.771312 2.140995 3.452847 4.601384 13 H 4.664455 3.487438 2.138066 2.703778 4.046278 14 C 2.442774 1.343388 2.485201 3.778930 4.217832 15 H 3.453425 2.141234 2.770209 4.218406 4.918780 16 H 2.702322 2.136530 3.485591 4.661554 4.876373 17 S 3.612167 3.434298 3.138096 2.993899 3.210795 18 O 4.587777 3.980578 3.357928 3.453852 4.114687 19 O 3.026823 3.216177 3.541046 3.600177 3.448849 6 7 8 9 10 6 C 0.000000 7 H 2.130176 0.000000 8 H 3.443469 5.012543 0.000000 9 H 2.183463 4.305011 2.495817 0.000000 10 H 1.088425 2.492309 4.308284 2.459225 0.000000 11 C 4.219959 4.658875 2.636507 4.573857 5.306147 12 H 4.920503 4.924301 3.717115 5.561304 6.003264 13 H 4.880275 5.614728 2.437360 4.766776 5.938896 14 C 3.676727 2.638863 4.656017 5.304728 4.573847 15 H 4.602430 3.719162 4.921236 6.002417 5.561481 16 H 4.044698 2.437711 5.610991 5.935435 4.764302 17 S 3.526618 4.334865 3.417219 3.759499 4.205663 18 O 4.653354 5.355937 3.559581 4.679224 5.460730 19 O 3.156486 3.445881 4.326581 4.086147 3.661022 11 12 13 14 15 11 C 0.000000 12 H 1.080640 0.000000 13 H 1.080454 1.800921 0.000000 14 C 2.942335 2.700726 4.022282 0.000000 15 H 2.700932 2.084149 3.723062 1.080318 0.000000 16 H 4.022484 3.723729 5.102493 1.080306 1.801187 17 S 3.814718 4.436984 4.181089 4.238879 4.647381 18 O 3.515642 4.025357 3.654208 4.572804 4.656994 19 O 4.444647 4.910662 5.069343 3.870417 4.498425 16 17 18 19 16 H 0.000000 17 S 4.870755 0.000000 18 O 5.342666 1.408860 0.000000 19 O 4.210986 1.408946 2.622483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200945 0.8975535 0.8012106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4071555359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 0.000010 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104472263325E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000676991 -0.000148001 0.000485007 2 6 -0.000409306 -0.000111033 0.000270952 3 6 -0.000370995 -0.000100569 0.000253073 4 6 -0.000459741 -0.000114099 0.000327881 5 6 -0.000514409 -0.000130059 0.000365338 6 6 -0.000646850 -0.000144945 0.000479392 7 1 -0.000071698 -0.000011778 0.000058803 8 1 -0.000034942 -0.000009144 0.000024739 9 1 -0.000042355 -0.000010701 0.000030042 10 1 -0.000066638 -0.000011481 0.000050363 11 6 -0.000224707 -0.000077089 0.000129582 12 1 -0.000011319 -0.000005558 0.000005523 13 1 -0.000015683 -0.000005691 0.000007929 14 6 -0.000145741 -0.000081121 0.000100158 15 1 0.000009365 -0.000010396 -0.000006125 16 1 -0.000014081 -0.000006723 0.000009578 17 16 0.001653094 0.000448719 -0.001427615 18 8 0.000463677 0.000205458 0.000000731 19 8 0.001579320 0.000324210 -0.001165352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653094 RMS 0.000457226 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361496 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93214 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403104 -1.524487 -0.218522 2 6 0 -1.649233 -0.071115 -0.235008 3 6 0 -0.981890 0.741819 0.816435 4 6 0 -0.080475 0.032450 1.741969 5 6 0 0.096669 -1.302661 1.689199 6 6 0 -0.587128 -2.105223 0.682561 7 1 0 -1.907898 -2.109184 -0.988695 8 1 0 0.419153 0.645539 2.493039 9 1 0 0.747974 -1.826263 2.387608 10 1 0 -0.403117 -3.178001 0.686145 11 6 0 -1.176070 2.064868 0.946486 12 1 0 -1.827066 2.641233 0.304791 13 1 0 -0.688765 2.666519 1.700093 14 6 0 -2.436600 0.469063 -1.179975 15 1 0 -2.648451 1.525892 -1.252837 16 1 0 -2.919446 -0.111547 -1.952500 17 16 0 1.769824 0.199841 -0.634469 18 8 0 1.964569 1.593994 -0.582719 19 8 0 1.244504 -0.737601 -1.545241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474158 0.000000 3 C 2.526797 1.487192 0.000000 4 C 2.831417 2.525898 1.473895 0.000000 5 C 2.436786 2.875318 2.470811 1.347845 0.000000 6 C 1.347227 2.471355 2.877396 2.438993 1.457740 7 H 1.090804 2.188305 3.499172 3.922065 3.440914 8 H 3.922015 3.497721 2.187051 1.090695 2.132050 9 H 3.392656 3.962986 3.472184 2.134945 1.089097 10 H 2.133659 3.471897 3.964460 3.394975 2.184675 11 C 3.780510 2.486410 1.343531 2.442098 3.675831 12 H 4.219813 2.771252 2.140998 3.452797 4.601265 13 H 4.664322 3.487371 2.138046 2.703717 4.046160 14 C 2.442693 1.343392 2.485202 3.778850 4.217656 15 H 3.453333 2.141225 2.770213 4.218261 4.918533 16 H 2.702290 2.136552 3.485593 4.661501 4.876236 17 S 3.635078 3.452961 3.157656 3.016469 3.233634 18 O 4.604213 3.994127 3.371269 3.467679 4.128107 19 O 3.064179 3.245709 3.566935 3.626885 3.478278 6 7 8 9 10 6 C 0.000000 7 H 2.130152 0.000000 8 H 3.443418 5.012598 0.000000 9 H 2.183460 4.305011 2.495806 0.000000 10 H 1.088451 2.492353 4.308185 2.459102 0.000000 11 C 4.219735 4.658670 2.636485 4.573803 5.305931 12 H 4.920264 4.924033 3.717085 5.561248 6.003044 13 H 4.880084 5.614553 2.437335 4.766758 5.938695 14 C 3.676484 2.638839 4.655910 5.304496 4.573678 15 H 4.602153 3.719135 4.921057 6.002123 5.561275 16 H 4.044502 2.437766 5.610904 5.935213 4.764189 17 S 3.550086 4.356916 3.435734 3.779183 4.227944 18 O 4.668650 5.373485 3.570458 4.690534 5.476120 19 O 3.191922 3.482617 4.347642 4.110843 3.694494 11 12 13 14 15 11 C 0.000000 12 H 1.080632 0.000000 13 H 1.080451 1.800899 0.000000 14 C 2.942340 2.700812 4.022255 0.000000 15 H 2.701005 2.084434 3.723063 1.080313 0.000000 16 H 4.022470 3.723769 5.102453 1.080298 1.801159 17 S 3.828320 4.447496 4.192772 4.250184 4.654239 18 O 3.524742 4.032478 3.660836 4.581754 4.661936 19 O 4.463375 4.926833 5.085052 3.891013 4.512648 16 17 18 19 16 H 0.000000 17 S 4.880924 0.000000 18 O 5.351520 1.408640 0.000000 19 O 4.230399 1.408640 2.623219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2183722 0.8887695 0.7949210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9315561157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000531 -0.000158 0.000370 Rot= 1.000000 0.000047 0.000011 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) = -0.106859570926E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-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 -0.000595623 -0.000129419 0.000427062 2 6 -0.000367479 -0.000099533 0.000244059 3 6 -0.000341740 -0.000091196 0.000233221 4 6 -0.000428212 -0.000104020 0.000306148 5 6 -0.000492000 -0.000120212 0.000352813 6 6 -0.000596300 -0.000131891 0.000443676 7 1 -0.000061566 -0.000010374 0.000049625 8 1 -0.000032588 -0.000008347 0.000023105 9 1 -0.000041813 -0.000010092 0.000030211 10 1 -0.000061547 -0.000010103 0.000046502 11 6 -0.000221009 -0.000071785 0.000130044 12 1 -0.000011730 -0.000005271 0.000006039 13 1 -0.000016492 -0.000005401 0.000008979 14 6 -0.000147454 -0.000076688 0.000101174 15 1 0.000005494 -0.000009460 -0.000003590 16 1 -0.000013830 -0.000006420 0.000009459 17 16 0.001562741 0.000405244 -0.001328886 18 8 0.000432346 0.000179582 -0.000019069 19 8 0.001428802 0.000305387 -0.001060571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562741 RMS 0.000422081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230745 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23725 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413489 -1.526836 -0.210926 2 6 0 -1.655629 -0.072900 -0.230524 3 6 0 -0.988008 0.740120 0.820642 4 6 0 -0.088278 0.030511 1.747562 5 6 0 0.087700 -1.304701 1.695723 6 6 0 -0.597863 -2.107518 0.690422 7 1 0 -1.920911 -2.111991 -0.979007 8 1 0 0.412123 0.643748 2.497966 9 1 0 0.738687 -1.828414 2.394304 10 1 0 -0.416238 -3.180717 0.696053 11 6 0 -1.180156 2.063628 0.948917 12 1 0 -1.829786 2.640259 0.306090 13 1 0 -0.692499 2.665399 1.702195 14 6 0 -2.439448 0.467699 -1.178201 15 1 0 -2.647967 1.525005 -1.253639 16 1 0 -2.922506 -0.113003 -1.950513 17 16 0 1.780528 0.202489 -0.643394 18 8 0 1.970507 1.596744 -0.583064 19 8 0 1.263432 -0.733732 -1.559673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474091 0.000000 3 C 2.526709 1.487169 0.000000 4 C 2.831464 2.525888 1.473852 0.000000 5 C 2.436846 2.875231 2.470670 1.347756 0.000000 6 C 1.347170 2.471170 2.877189 2.438933 1.457786 7 H 1.090794 2.188262 3.499083 3.922122 3.440990 8 H 3.922039 3.497691 2.187023 1.090673 2.131971 9 H 3.392644 3.962865 3.472068 2.134888 1.089071 10 H 2.133645 3.471766 3.964266 3.394880 2.184657 11 C 3.780359 2.486345 1.343521 2.442048 3.675707 12 H 4.219631 2.771195 2.141000 3.452749 4.601146 13 H 4.664193 3.487307 2.138027 2.703660 4.046041 14 C 2.442617 1.343396 2.485209 3.778786 4.217501 15 H 3.453247 2.141215 2.770225 4.218143 4.918317 16 H 2.702262 2.136574 3.485600 4.661460 4.876117 17 S 3.657778 3.471812 3.177615 3.039520 3.257109 18 O 4.620245 4.007600 3.384819 3.481881 4.142007 19 O 3.100651 3.274791 3.592648 3.653627 3.507984 6 7 8 9 10 6 C 0.000000 7 H 2.130133 0.000000 8 H 3.443364 5.012633 0.000000 9 H 2.183456 4.305009 2.495792 0.000000 10 H 1.088473 2.492396 4.308086 2.458990 0.000000 11 C 4.219520 4.658477 2.636468 4.573740 5.305720 12 H 4.920034 4.923785 3.717060 5.561181 6.002828 13 H 4.879896 5.614383 2.437317 4.766725 5.938494 14 C 3.676266 2.638818 4.655820 5.304288 4.573526 15 H 4.601904 3.719109 4.920905 6.001860 5.561090 16 H 4.044329 2.437821 5.610828 5.935015 4.764091 17 S 3.573786 4.378368 3.454763 3.799685 4.250409 18 O 4.683999 5.390234 3.581830 4.702532 5.491523 19 O 3.227171 3.518069 4.368824 4.136136 3.727911 11 12 13 14 15 11 C 0.000000 12 H 1.080624 0.000000 13 H 1.080447 1.800878 0.000000 14 C 2.942353 2.700894 4.022238 0.000000 15 H 2.701081 2.084698 3.723078 1.080309 0.000000 16 H 4.022463 3.723808 5.102424 1.080290 1.801131 17 S 3.842519 4.458543 4.205184 4.261989 4.661869 18 O 3.534349 4.040017 3.668246 4.590929 4.667453 19 O 4.482118 4.942963 5.100936 3.911557 4.527095 16 17 18 19 16 H 0.000000 17 S 4.891485 0.000000 18 O 5.360478 1.408431 0.000000 19 O 4.249722 1.408356 2.623898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2166850 0.8800076 0.7886175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4582223856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 0.000013 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) = -0.109054125085E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-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 -0.000522927 -0.000113394 0.000376029 2 6 -0.000330868 -0.000089250 0.000221022 3 6 -0.000317064 -0.000082788 0.000217235 4 6 -0.000403881 -0.000095322 0.000290401 5 6 -0.000468990 -0.000110665 0.000340009 6 6 -0.000546007 -0.000119165 0.000407976 7 1 -0.000052656 -0.000009187 0.000041743 8 1 -0.000031231 -0.000007688 0.000022353 9 1 -0.000040980 -0.000009418 0.000030083 10 1 -0.000056210 -0.000008880 0.000042469 11 6 -0.000214614 -0.000066302 0.000128196 12 1 -0.000011480 -0.000004939 0.000006095 13 1 -0.000016927 -0.000005060 0.000009668 14 6 -0.000146063 -0.000071910 0.000100734 15 1 0.000002399 -0.000008523 -0.000001515 16 1 -0.000013210 -0.000006055 0.000009112 17 16 0.001476719 0.000366087 -0.001238997 18 8 0.000403828 0.000156094 -0.000036452 19 8 0.001290162 0.000286365 -0.000966164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476719 RMS 0.000389976 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003125038 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54236 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423390 -1.529069 -0.203670 2 6 0 -1.661905 -0.074638 -0.226112 3 6 0 -0.994199 0.738449 0.824919 4 6 0 -0.096317 0.028582 1.753371 5 6 0 0.078413 -1.306752 1.702543 6 6 0 -0.608505 -2.109763 0.698265 7 1 0 -1.932914 -2.114592 -0.970065 8 1 0 0.404714 0.641946 2.503218 9 1 0 0.728826 -1.830601 2.401517 10 1 0 -0.429174 -3.183355 0.705869 11 6 0 -1.184444 2.062384 0.951503 12 1 0 -1.832624 2.639283 0.307467 13 1 0 -0.696629 2.664246 1.704598 14 6 0 -2.442474 0.466312 -1.176273 15 1 0 -2.648033 1.524027 -1.254011 16 1 0 -2.925645 -0.114473 -1.948440 17 16 0 1.791510 0.205064 -0.652453 18 8 0 1.976542 1.599395 -0.583684 19 8 0 1.281998 -0.729784 -1.573965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474030 0.000000 3 C 2.526626 1.487147 0.000000 4 C 2.831503 2.525880 1.473813 0.000000 5 C 2.436901 2.875156 2.470540 1.347676 0.000000 6 C 1.347119 2.471004 2.876997 2.438873 1.457826 7 H 1.090785 2.188224 3.498999 3.922166 3.441057 8 H 3.922055 3.497663 2.186997 1.090650 2.131896 9 H 3.392633 3.962757 3.471958 2.134834 1.089046 10 H 2.133632 3.471648 3.964085 3.394789 2.184638 11 C 3.780220 2.486284 1.343511 2.442001 3.675588 12 H 4.219466 2.771140 2.141001 3.452704 4.601032 13 H 4.664072 3.487246 2.138008 2.703605 4.045927 14 C 2.442547 1.343399 2.485222 3.778740 4.217370 15 H 3.453167 2.141204 2.770244 4.218051 4.918132 16 H 2.702235 2.136595 3.485610 4.661434 4.876020 17 S 3.680245 3.490855 3.198015 3.063172 3.281203 18 O 4.635864 4.021012 3.398631 3.496574 4.156371 19 O 3.136190 3.303405 3.618207 3.680494 3.537939 6 7 8 9 10 6 C 0.000000 7 H 2.130119 0.000000 8 H 3.443308 5.012654 0.000000 9 H 2.183450 4.305006 2.495773 0.000000 10 H 1.088493 2.492437 4.307989 2.458889 0.000000 11 C 4.219319 4.658300 2.636453 4.573673 5.305521 12 H 4.919820 4.923563 3.717036 5.561110 6.002625 13 H 4.879717 5.614225 2.437303 4.766684 5.938303 14 C 3.676071 2.638795 4.655747 5.304106 4.573391 15 H 4.601683 3.719081 4.920782 6.001633 5.560927 16 H 4.044177 2.437870 5.610768 5.934845 4.764007 17 S 3.597629 4.399206 3.474525 3.820990 4.272922 18 O 4.699331 5.406185 3.593928 4.715199 5.506825 19 O 3.262111 3.552189 4.390295 4.162002 3.761086 11 12 13 14 15 11 C 0.000000 12 H 1.080616 0.000000 13 H 1.080442 1.800857 0.000000 14 C 2.942365 2.700963 4.022227 0.000000 15 H 2.701150 2.084922 3.723096 1.080304 0.000000 16 H 4.022456 3.723839 5.102399 1.080281 1.801105 17 S 3.857280 4.470035 4.218305 4.274255 4.670233 18 O 3.544430 4.047871 3.676409 4.600297 4.673511 19 O 4.500836 4.958958 5.116970 3.931983 4.541715 16 17 18 19 16 H 0.000000 17 S 4.902370 0.000000 18 O 5.369482 1.408235 0.000000 19 O 4.268851 1.408094 2.624523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150223 0.8712775 0.7823099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9872631686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000552 -0.000155 0.000391 Rot= 1.000000 0.000041 0.000016 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) = -0.111073653501E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457769 -0.000099485 0.000330948 2 6 -0.000298563 -0.000080006 0.000201199 3 6 -0.000295958 -0.000075193 0.000204258 4 6 -0.000385031 -0.000087621 0.000279099 5 6 -0.000446233 -0.000101624 0.000327459 6 6 -0.000497084 -0.000106984 0.000373237 7 1 -0.000044762 -0.000008171 0.000034950 8 1 -0.000030599 -0.000007111 0.000022234 9 1 -0.000039994 -0.000008722 0.000029761 10 1 -0.000050818 -0.000007826 0.000038423 11 6 -0.000206361 -0.000060797 0.000124774 12 1 -0.000010757 -0.000004595 0.000005852 13 1 -0.000017075 -0.000004689 0.000010078 14 6 -0.000142499 -0.000067015 0.000099329 15 1 -0.000000082 -0.000007609 0.000000190 16 1 -0.000012346 -0.000005662 0.000008631 17 16 0.001394435 0.000330747 -0.001157105 18 8 0.000377819 0.000134793 -0.000051473 19 8 0.001163677 0.000267571 -0.000881845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394435 RMS 0.000360722 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048702 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84747 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432785 -1.531189 -0.196758 2 6 0 -1.668063 -0.076327 -0.221756 3 6 0 -1.000490 0.736803 0.829299 4 6 0 -0.104668 0.026656 1.759468 5 6 0 0.068825 -1.308803 1.709662 6 6 0 -0.618980 -2.111944 0.706047 7 1 0 -1.943893 -2.116995 -0.961869 8 1 0 0.396768 0.640116 2.508932 9 1 0 0.718411 -1.832812 2.409249 10 1 0 -0.441794 -3.185895 0.715502 11 6 0 -1.188897 2.061150 0.954219 12 1 0 -1.835488 2.638327 0.308850 13 1 0 -0.701123 2.663076 1.707281 14 6 0 -2.445647 0.464914 -1.174201 15 1 0 -2.648619 1.522973 -1.253965 16 1 0 -2.928799 -0.115942 -1.946314 17 16 0 1.802748 0.207561 -0.661652 18 8 0 1.982676 1.601938 -0.584586 19 8 0 1.300170 -0.725770 -1.588126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473976 0.000000 3 C 2.526551 1.487128 0.000000 4 C 2.831536 2.525877 1.473778 0.000000 5 C 2.436950 2.875092 2.470421 1.347602 0.000000 6 C 1.347075 2.470856 2.876821 2.438815 1.457859 7 H 1.090777 2.188190 3.498921 3.922201 3.441117 8 H 3.922065 3.497638 2.186972 1.090628 2.131822 9 H 3.392623 3.962661 3.471856 2.134782 1.089022 10 H 2.133620 3.471542 3.963919 3.394702 2.184619 11 C 3.780097 2.486227 1.343502 2.441955 3.675479 12 H 4.219322 2.771087 2.141001 3.452660 4.600926 13 H 4.663963 3.487189 2.137990 2.703552 4.045819 14 C 2.442480 1.343402 2.485239 3.778712 4.217263 15 H 3.453092 2.141192 2.770267 4.217988 4.917981 16 H 2.702208 2.136616 3.485625 4.661424 4.875944 17 S 3.702438 3.510075 3.218878 3.087520 3.305901 18 O 4.651050 4.034366 3.412741 3.511852 4.171189 19 O 3.170748 3.331538 3.643638 3.707573 3.568130 6 7 8 9 10 6 C 0.000000 7 H 2.130109 0.000000 8 H 3.443251 5.012665 0.000000 9 H 2.183444 4.305003 2.495749 0.000000 10 H 1.088511 2.492474 4.307893 2.458798 0.000000 11 C 4.219136 4.658144 2.636437 4.573606 5.305340 12 H 4.919627 4.923369 3.717012 5.561040 6.002443 13 H 4.879552 5.614082 2.437288 4.766638 5.938126 14 C 3.675900 2.638767 4.655694 5.303953 4.573272 15 H 4.601488 3.719048 4.920692 6.001442 5.560784 16 H 4.044046 2.437906 5.610726 5.934704 4.763935 17 S 3.621528 4.419390 3.495209 3.843090 4.295354 18 O 4.714580 5.421323 3.606946 4.728522 5.521922 19 O 3.296641 3.584919 4.412218 4.188436 3.793858 11 12 13 14 15 11 C 0.000000 12 H 1.080609 0.000000 13 H 1.080435 1.800835 0.000000 14 C 2.942374 2.701011 4.022216 0.000000 15 H 2.701203 2.085087 3.723111 1.080300 0.000000 16 H 4.022448 3.723855 5.102376 1.080272 1.801080 17 S 3.872567 4.481882 4.232111 4.286933 4.679296 18 O 3.554950 4.055947 3.685301 4.609828 4.680085 19 O 4.519502 4.974738 5.133143 3.952241 4.556472 16 17 18 19 16 H 0.000000 17 S 4.913507 0.000000 18 O 5.378476 1.408048 0.000000 19 O 4.287700 1.407851 2.625096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2133742 0.8625901 0.7760091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5188428319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000559 -0.000153 0.000400 Rot= 1.000000 0.000038 0.000019 0.000029 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) = -0.112934836108E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399160 -0.000087337 0.000290983 2 6 -0.000269791 -0.000071662 0.000184007 3 6 -0.000277581 -0.000068283 0.000193578 4 6 -0.000370232 -0.000080663 0.000270981 5 6 -0.000424313 -0.000093216 0.000315468 6 6 -0.000450352 -0.000095482 0.000340184 7 1 -0.000037718 -0.000007281 0.000029083 8 1 -0.000030462 -0.000006598 0.000022511 9 1 -0.000038971 -0.000008030 0.000029321 10 1 -0.000045546 -0.000006938 0.000034507 11 6 -0.000196920 -0.000055395 0.000120351 12 1 -0.000009704 -0.000004272 0.000005434 13 1 -0.000017027 -0.000004309 0.000010280 14 6 -0.000137523 -0.000062167 0.000097344 15 1 -0.000002089 -0.000006732 0.000001608 16 1 -0.000011337 -0.000005257 0.000008083 17 16 0.001315349 0.000298762 -0.001082442 18 8 0.000354069 0.000115520 -0.000064212 19 8 0.001049309 0.000249341 -0.000807068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315349 RMS 0.000334112 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003007207 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15257 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441647 -1.533194 -0.190196 2 6 0 -1.674099 -0.077967 -0.217445 3 6 0 -1.006898 0.735184 0.833805 4 6 0 -0.113390 0.024730 1.765912 5 6 0 0.058945 -1.310846 1.717088 6 6 0 -0.629225 -2.114049 0.713731 7 1 0 -1.953818 -2.119205 -0.954427 8 1 0 0.388154 0.638246 2.515225 9 1 0 0.707448 -1.835035 2.417507 10 1 0 -0.453982 -3.188319 0.724880 11 6 0 -1.193483 2.059937 0.957048 12 1 0 -1.838294 2.637413 0.310179 13 1 0 -0.705952 2.661903 1.710225 14 6 0 -2.448941 0.463512 -1.171993 15 1 0 -2.649703 1.521855 -1.253506 16 1 0 -2.931917 -0.117399 -1.944162 17 16 0 1.814214 0.209973 -0.670992 18 8 0 1.988909 1.604363 -0.585769 19 8 0 1.317929 -0.721704 -1.602171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473927 0.000000 3 C 2.526484 1.487111 0.000000 4 C 2.831564 2.525879 1.473745 0.000000 5 C 2.436995 2.875039 2.470313 1.347534 0.000000 6 C 1.347036 2.470725 2.876662 2.438759 1.457888 7 H 1.090769 2.188158 3.498852 3.922228 3.441170 8 H 3.922069 3.497619 2.186948 1.090605 2.131751 9 H 3.392614 3.962578 3.471760 2.134731 1.088998 10 H 2.133608 3.471448 3.963768 3.394619 2.184600 11 C 3.779993 2.486174 1.343493 2.441911 3.675380 12 H 4.219202 2.771036 2.141000 3.452617 4.600833 13 H 4.663870 3.487135 2.137973 2.703500 4.045720 14 C 2.442416 1.343406 2.485260 3.778705 4.217182 15 H 3.453020 2.141181 2.770293 4.217955 4.917865 16 H 2.702180 2.136636 3.485641 4.661431 4.875892 17 S 3.724302 3.529439 3.240205 3.112631 3.331183 18 O 4.665775 4.047657 3.427174 3.527790 4.186449 19 O 3.204286 3.359181 3.668967 3.734946 3.598556 6 7 8 9 10 6 C 0.000000 7 H 2.130100 0.000000 8 H 3.443192 5.012669 0.000000 9 H 2.183437 4.305000 2.495720 0.000000 10 H 1.088527 2.492506 4.307799 2.458716 0.000000 11 C 4.218975 4.658012 2.636417 4.573542 5.305182 12 H 4.919461 4.923209 3.716984 5.560974 6.002287 13 H 4.879406 5.613958 2.437269 4.766592 5.937970 14 C 3.675750 2.638732 4.655665 5.303830 4.573167 15 H 4.601320 3.719008 4.920637 6.001292 5.560659 16 H 4.043933 2.437925 5.610705 5.934594 4.763874 17 S 3.645399 4.438858 3.516965 3.865981 4.317587 18 O 4.729685 5.435619 3.621045 4.742496 5.536725 19 O 3.330681 3.616200 4.434737 4.215448 3.826098 11 12 13 14 15 11 C 0.000000 12 H 1.080602 0.000000 13 H 1.080428 1.800813 0.000000 14 C 2.942374 2.701031 4.022202 0.000000 15 H 2.701232 2.085177 3.723114 1.080296 0.000000 16 H 4.022433 3.723849 5.102351 1.080263 1.801056 17 S 3.888332 4.493994 4.246574 4.299974 4.689020 18 O 3.565874 4.064161 3.694896 4.619493 4.687153 19 O 4.538097 4.990240 5.149452 3.972291 4.571348 16 17 18 19 16 H 0.000000 17 S 4.924824 0.000000 18 O 5.387414 1.407873 0.000000 19 O 4.306197 1.407627 2.625619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117318 0.8539572 0.7697266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0531961935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 0.000023 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) = -0.114653220202E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.12D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-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 -0.000346293 -0.000076682 0.000255477 2 6 -0.000243923 -0.000064110 0.000168961 3 6 -0.000261262 -0.000061965 0.000184614 4 6 -0.000358291 -0.000074276 0.000264979 5 6 -0.000403613 -0.000085494 0.000304204 6 6 -0.000406372 -0.000084732 0.000309293 7 1 -0.000031384 -0.000006474 0.000024014 8 1 -0.000030655 -0.000006146 0.000022990 9 1 -0.000037979 -0.000007360 0.000028799 10 1 -0.000040503 -0.000006185 0.000030809 11 6 -0.000186815 -0.000050202 0.000115352 12 1 -0.000008425 -0.000003993 0.000004941 13 1 -0.000016849 -0.000003934 0.000010333 14 6 -0.000131716 -0.000057466 0.000095039 15 1 -0.000003738 -0.000005910 0.000002800 16 1 -0.000010257 -0.000004849 0.000007520 17 16 0.001238934 0.000269714 -0.001014224 18 8 0.000332377 0.000098112 -0.000074796 19 8 0.000946762 0.000231955 -0.000741105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238934 RMS 0.000309921 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011812 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.45768 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449946 -1.535082 -0.183993 2 6 0 -1.680005 -0.079557 -0.213172 3 6 0 -1.013431 0.733593 0.838454 4 6 0 -0.122528 0.022805 1.772749 5 6 0 0.048781 -1.312873 1.724826 6 6 0 -0.639187 -2.116069 0.721290 7 1 0 -1.962650 -2.121225 -0.947755 8 1 0 0.378771 0.636328 2.522187 9 1 0 0.695941 -1.837261 2.426302 10 1 0 -0.465647 -3.190613 0.733944 11 6 0 -1.198172 2.058757 0.959973 12 1 0 -1.840971 2.636558 0.311405 13 1 0 -0.711091 2.660740 1.713415 14 6 0 -2.452332 0.462114 -1.169653 15 1 0 -2.651271 1.520683 -1.252634 16 1 0 -2.934954 -0.118835 -1.942003 17 16 0 1.825869 0.212294 -0.680470 18 8 0 1.995241 1.606661 -0.587232 19 8 0 1.335266 -0.717601 -1.616120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473883 0.000000 3 C 2.526426 1.487095 0.000000 4 C 2.831588 2.525885 1.473715 0.000000 5 C 2.437037 2.874997 2.470217 1.347471 0.000000 6 C 1.347002 2.470609 2.876519 2.438706 1.457912 7 H 1.090762 2.188129 3.498792 3.922251 3.441217 8 H 3.922070 3.497605 2.186925 1.090582 2.131681 9 H 3.392607 3.962508 3.471672 2.134682 1.088976 10 H 2.133597 3.471364 3.963633 3.394540 2.184581 11 C 3.779910 2.486125 1.343486 2.441867 3.675293 12 H 4.219111 2.770987 2.141000 3.452576 4.600753 13 H 4.663795 3.487084 2.137957 2.703447 4.045631 14 C 2.442354 1.343410 2.485283 3.778718 4.217126 15 H 3.452951 2.141169 2.770322 4.217953 4.917783 16 H 2.702148 2.136655 3.485660 4.661458 4.875863 17 S 3.745767 3.548901 3.261979 3.138541 3.357026 18 O 4.680006 4.060872 3.441937 3.544440 4.202142 19 O 3.236768 3.386329 3.694221 3.762685 3.629230 6 7 8 9 10 6 C 0.000000 7 H 2.130093 0.000000 8 H 3.443132 5.012669 0.000000 9 H 2.183430 4.304998 2.495684 0.000000 10 H 1.088540 2.492533 4.307707 2.458643 0.000000 11 C 4.218840 4.657907 2.636392 4.573482 5.305051 12 H 4.919325 4.923087 3.716952 5.560915 6.002165 13 H 4.879281 5.613859 2.437243 4.766546 5.937839 14 C 3.675621 2.638686 4.655661 5.303739 4.573075 15 H 4.601177 3.718957 4.920621 6.001183 5.560553 16 H 4.043838 2.437923 5.610707 5.934516 4.763821 17 S 3.669156 4.457536 3.539902 3.889659 4.339515 18 O 4.744593 5.449037 3.636345 4.757117 5.551154 19 O 3.364173 3.645973 4.457980 4.243059 3.857704 11 12 13 14 15 11 C 0.000000 12 H 1.080595 0.000000 13 H 1.080419 1.800790 0.000000 14 C 2.942362 2.701019 4.022183 0.000000 15 H 2.701232 2.085181 3.723100 1.080292 0.000000 16 H 4.022410 3.723820 5.102321 1.080254 1.801034 17 S 3.904523 4.506283 4.261659 4.313318 4.699366 18 O 3.577167 4.072439 3.705171 4.629266 4.694702 19 O 4.556613 5.005418 5.165903 3.992112 4.586340 16 17 18 19 16 H 0.000000 17 S 4.936248 0.000000 18 O 5.396254 1.407707 0.000000 19 O 4.324292 1.407421 2.626093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2100876 0.8453920 0.7634745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5906250056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000567 -0.000145 0.000417 Rot= 1.000000 0.000032 0.000026 0.000023 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) = -0.116243091680E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298518 -0.000067295 0.000223891 2 6 -0.000220482 -0.000057281 0.000155692 3 6 -0.000246452 -0.000056169 0.000176878 4 6 -0.000348263 -0.000068352 0.000260251 5 6 -0.000384307 -0.000078480 0.000293673 6 6 -0.000365446 -0.000074735 0.000280827 7 1 -0.000025651 -0.000005713 0.000019654 8 1 -0.000031051 -0.000005762 0.000023502 9 1 -0.000037068 -0.000006720 0.000028210 10 1 -0.000035767 -0.000005536 0.000027392 11 6 -0.000176425 -0.000045295 0.000110083 12 1 -0.000007007 -0.000003784 0.000004454 13 1 -0.000016585 -0.000003577 0.000010266 14 6 -0.000125499 -0.000052971 0.000092585 15 1 -0.000005095 -0.000005160 0.000003803 16 1 -0.000009166 -0.000004445 0.000006982 17 16 0.001164729 0.000243221 -0.000951651 18 8 0.000312570 0.000082451 -0.000083383 19 8 0.000855483 0.000215602 -0.000683109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164729 RMS 0.000287905 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003068258 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76278 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457649 -1.536850 -0.178158 2 6 0 -1.685768 -0.081092 -0.208934 3 6 0 -1.020088 0.732034 0.843257 4 6 0 -0.132112 0.020881 1.780014 5 6 0 0.038338 -1.314876 1.732885 6 6 0 -0.648819 -2.117996 0.728703 7 1 0 -1.970350 -2.123056 -0.941866 8 1 0 0.368544 0.634360 2.529884 9 1 0 0.683886 -1.839483 2.435648 10 1 0 -0.476715 -3.192767 0.742652 11 6 0 -1.202935 2.057618 0.962980 12 1 0 -1.843458 2.635775 0.312490 13 1 0 -0.716516 2.659597 1.716840 14 6 0 -2.455802 0.460727 -1.167185 15 1 0 -2.653314 1.519466 -1.251349 16 1 0 -2.937878 -0.120241 -1.939849 17 16 0 1.837664 0.214518 -0.690078 18 8 0 2.001669 1.608821 -0.588969 19 8 0 1.352184 -0.713472 -1.629997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473844 0.000000 3 C 2.526378 1.487081 0.000000 4 C 2.831609 2.525897 1.473687 0.000000 5 C 2.437075 2.874966 2.470131 1.347413 0.000000 6 C 1.346973 2.470507 2.876393 2.438654 1.457933 7 H 1.090756 2.188102 3.498743 3.922271 3.441260 8 H 3.922069 3.497598 2.186904 1.090559 2.131611 9 H 3.392602 3.962451 3.471591 2.134635 1.088954 10 H 2.133586 3.471289 3.963514 3.394467 2.184563 11 C 3.779851 2.486080 1.343480 2.441824 3.675218 12 H 4.219050 2.770941 2.141000 3.452535 4.600688 13 H 4.663739 3.487037 2.137943 2.703394 4.045553 14 C 2.442293 1.343415 2.485309 3.778753 4.217097 15 H 3.452885 2.141158 2.770352 4.217982 4.917737 16 H 2.702112 2.136674 3.485680 4.661503 4.875858 17 S 3.766755 3.568398 3.284158 3.165260 3.383397 18 O 4.693708 4.073994 3.457028 3.561833 4.218256 19 O 3.268173 3.412987 3.719429 3.790855 3.660171 6 7 8 9 10 6 C 0.000000 7 H 2.130087 0.000000 8 H 3.443072 5.012665 0.000000 9 H 2.183423 4.304995 2.495641 0.000000 10 H 1.088553 2.492555 4.307617 2.458579 0.000000 11 C 4.218730 4.657832 2.636360 4.573428 5.304949 12 H 4.919221 4.923005 3.716914 5.560864 6.002077 13 H 4.879180 5.613785 2.437207 4.766501 5.937736 14 C 3.675512 2.638629 4.655684 5.303679 4.572995 15 H 4.601058 3.718895 4.920647 6.001116 5.560465 16 H 4.043759 2.437898 5.610736 5.934471 4.763775 17 S 3.692718 4.475335 3.564090 3.914115 4.361039 18 O 4.759256 5.461536 3.652933 4.772386 5.565147 19 O 3.397082 3.674192 4.482054 4.271299 3.888604 11 12 13 14 15 11 C 0.000000 12 H 1.080589 0.000000 13 H 1.080410 1.800768 0.000000 14 C 2.942336 2.700970 4.022157 0.000000 15 H 2.701197 2.085092 3.723068 1.080289 0.000000 16 H 4.022377 3.723763 5.102286 1.080245 1.801013 17 S 3.921079 4.518660 4.277324 4.326905 4.710287 18 O 3.588795 4.080719 3.716102 4.639128 4.702723 19 O 4.575052 5.020243 5.182511 4.011695 4.601456 16 17 18 19 16 H 0.000000 17 S 4.947706 0.000000 18 O 5.404966 1.407551 0.000000 19 O 4.341954 1.407232 2.626521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084361 0.8369077 0.7572649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1314843379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000567 -0.000141 0.000424 Rot= 1.000000 0.000030 0.000030 0.000020 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) = -0.117717349012E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255327 -0.000059011 0.000195802 2 6 -0.000199111 -0.000051123 0.000143882 3 6 -0.000232755 -0.000050842 0.000170016 4 6 -0.000339399 -0.000062836 0.000256127 5 6 -0.000366390 -0.000072144 0.000283748 6 6 -0.000327702 -0.000065468 0.000254876 7 1 -0.000020432 -0.000004958 0.000015943 8 1 -0.000031561 -0.000005458 0.000023922 9 1 -0.000036262 -0.000006113 0.000027549 10 1 -0.000031377 -0.000004948 0.000024287 11 6 -0.000165993 -0.000040720 0.000104728 12 1 -0.000005509 -0.000003658 0.000004029 13 1 -0.000016266 -0.000003243 0.000010101 14 6 -0.000119142 -0.000048718 0.000090063 15 1 -0.000006220 -0.000004498 0.000004656 16 1 -0.000008099 -0.000004040 0.000006493 17 16 0.001092289 0.000218937 -0.000893908 18 8 0.000294504 0.000068416 -0.000090157 19 8 0.000774752 0.000200424 -0.000632156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092289 RMS 0.000267810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003183851 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06788 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464729 -1.538496 -0.172699 2 6 0 -1.691373 -0.082570 -0.204730 3 6 0 -1.026865 0.730511 0.848218 4 6 0 -0.142160 0.018960 1.787724 5 6 0 0.027622 -1.316852 1.741268 6 6 0 -0.658088 -2.119824 0.735954 7 1 0 -1.976881 -2.124698 -0.936771 8 1 0 0.357424 0.632341 2.538357 9 1 0 0.671280 -1.841696 2.445555 10 1 0 -0.487131 -3.194775 0.750978 11 6 0 -1.207745 2.056528 0.966058 12 1 0 -1.845706 2.635074 0.313408 13 1 0 -0.722203 2.658483 1.720488 14 6 0 -2.459334 0.459355 -1.164591 15 1 0 -2.655823 1.518210 -1.249650 16 1 0 -2.940661 -0.121613 -1.937708 17 16 0 1.849545 0.216642 -0.699803 18 8 0 2.008193 1.610836 -0.590971 19 8 0 1.368699 -0.709327 -1.643830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473809 0.000000 3 C 2.526339 1.487069 0.000000 4 C 2.831628 2.525915 1.473662 0.000000 5 C 2.437111 2.874945 2.470056 1.347360 0.000000 6 C 1.346946 2.470419 2.876284 2.438606 1.457950 7 H 1.090751 2.188078 3.498705 3.922288 3.441299 8 H 3.922066 3.497599 2.186885 1.090537 2.131543 9 H 3.392598 3.962407 3.471517 2.134588 1.088934 10 H 2.133574 3.471224 3.963413 3.394398 2.184546 11 C 3.779815 2.486038 1.343475 2.441780 3.675157 12 H 4.219020 2.770898 2.141000 3.452496 4.600637 13 H 4.663703 3.486994 2.137930 2.703340 4.045485 14 C 2.442231 1.343420 2.485336 3.778810 4.217094 15 H 3.452821 2.141148 2.770384 4.218044 4.917728 16 H 2.702072 2.136693 3.485702 4.661568 4.875877 17 S 3.787184 3.587858 3.306685 3.192766 3.410254 18 O 4.706849 4.087003 3.472436 3.579982 4.234779 19 O 3.298494 3.439168 3.744619 3.819510 3.691404 6 7 8 9 10 6 C 0.000000 7 H 2.130081 0.000000 8 H 3.443012 5.012660 0.000000 9 H 2.183417 4.304994 2.495592 0.000000 10 H 1.088564 2.492571 4.307530 2.458522 0.000000 11 C 4.218648 4.657787 2.636321 4.573379 5.304878 12 H 4.919150 4.922965 3.716870 5.560822 6.002027 13 H 4.879101 5.613738 2.437161 4.766458 5.937662 14 C 3.675421 2.638559 4.655736 5.303653 4.572926 15 H 4.600963 3.718822 4.920714 6.001094 5.560392 16 H 4.043694 2.437848 5.610792 5.934459 4.763735 17 S 3.716005 4.492166 3.589556 3.939333 4.382075 18 O 4.773636 5.473080 3.670856 4.788298 5.578652 19 O 3.429393 3.700826 4.507044 4.300200 3.918757 11 12 13 14 15 11 C 0.000000 12 H 1.080584 0.000000 13 H 1.080400 1.800744 0.000000 14 C 2.942295 2.700884 4.022122 0.000000 15 H 2.701126 2.084904 3.723013 1.080285 0.000000 16 H 4.022333 3.723678 5.102243 1.080236 1.800993 17 S 3.937931 4.531036 4.293516 4.340665 4.721732 18 O 3.600727 4.088949 3.727662 4.649058 4.711208 19 O 4.593424 5.034700 5.199293 4.031046 4.616718 16 17 18 19 16 H 0.000000 17 S 4.959123 0.000000 18 O 5.413524 1.407406 0.000000 19 O 4.359170 1.407060 2.626904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2067743 0.8285179 0.7511093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6761563238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000567 -0.000136 0.000432 Rot= 1.000000 0.000027 0.000035 0.000016 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) = -0.119087414494E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-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 -0.000216321 -0.000051686 0.000170866 2 6 -0.000179542 -0.000045585 0.000133289 3 6 -0.000219859 -0.000045957 0.000163742 4 6 -0.000331139 -0.000057666 0.000252091 5 6 -0.000349749 -0.000066457 0.000274241 6 6 -0.000293102 -0.000056877 0.000231391 7 1 -0.000015667 -0.000004182 0.000012840 8 1 -0.000032116 -0.000005246 0.000024152 9 1 -0.000035558 -0.000005539 0.000026794 10 1 -0.000027349 -0.000004392 0.000021508 11 6 -0.000155669 -0.000036506 0.000099394 12 1 -0.000003971 -0.000003619 0.000003696 13 1 -0.000015916 -0.000002942 0.000009857 14 6 -0.000112813 -0.000044725 0.000087519 15 1 -0.000007141 -0.000003944 0.000005369 16 1 -0.000007077 -0.000003637 0.000006062 17 16 0.001021256 0.000196551 -0.000840166 18 8 0.000278047 0.000055929 -0.000095315 19 8 0.000703687 0.000186480 -0.000587330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021256 RMS 0.000249379 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003365027 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37298 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471163 -1.540018 -0.167619 2 6 0 -1.696806 -0.083989 -0.200563 3 6 0 -1.033750 0.729027 0.853337 4 6 0 -0.152675 0.017046 1.795886 5 6 0 0.016641 -1.318794 1.749977 6 6 0 -0.666966 -2.121548 0.743036 7 1 0 -1.982215 -2.126154 -0.932471 8 1 0 0.345386 0.630274 2.547626 9 1 0 0.658122 -1.843894 2.456026 10 1 0 -0.496857 -3.196631 0.758906 11 6 0 -1.212578 2.055493 0.969197 12 1 0 -1.847676 2.634462 0.314141 13 1 0 -0.728129 2.657403 1.724348 14 6 0 -2.462913 0.458003 -1.161873 15 1 0 -2.658789 1.516920 -1.247539 16 1 0 -2.943287 -0.122947 -1.935586 17 16 0 1.861449 0.218661 -0.709627 18 8 0 2.014813 1.612697 -0.593226 19 8 0 1.384838 -0.705176 -1.657649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473778 0.000000 3 C 2.526310 1.487058 0.000000 4 C 2.831644 2.525937 1.473638 0.000000 5 C 2.437144 2.874935 2.469991 1.347310 0.000000 6 C 1.346923 2.470343 2.876190 2.438560 1.457965 7 H 1.090747 2.188055 3.498679 3.922303 3.441334 8 H 3.922062 3.497608 2.186867 1.090516 2.131475 9 H 3.392596 3.962376 3.471450 2.134544 1.088914 10 H 2.133563 3.471167 3.963327 3.394335 2.184530 11 C 3.779803 2.486000 1.343471 2.441736 3.675107 12 H 4.219020 2.770858 2.141002 3.452457 4.600601 13 H 4.663687 3.486954 2.137920 2.703285 4.045428 14 C 2.442170 1.343426 2.485364 3.778887 4.217116 15 H 3.452759 2.141139 2.770416 4.218135 4.917753 16 H 2.702027 2.136712 3.485725 4.661652 4.875920 17 S 3.806970 3.607204 3.329490 3.221016 3.437548 18 O 4.719405 4.099883 3.488145 3.598884 4.251698 19 O 3.327746 3.464896 3.769822 3.848696 3.722957 6 7 8 9 10 6 C 0.000000 7 H 2.130077 0.000000 8 H 3.442953 5.012654 0.000000 9 H 2.183411 4.304993 2.495536 0.000000 10 H 1.088574 2.492583 4.307447 2.458473 0.000000 11 C 4.218591 4.657773 2.636274 4.573336 5.304836 12 H 4.919111 4.922967 3.716820 5.560789 6.002014 13 H 4.879046 5.613719 2.437104 4.766416 5.937616 14 C 3.675349 2.638477 4.655815 5.303658 4.572868 15 H 4.600890 3.718737 4.920822 6.001113 5.560336 16 H 4.043644 2.437773 5.610874 5.934481 4.763701 17 S 3.738942 4.507945 3.616293 3.965286 4.402546 18 O 4.787705 5.483642 3.690135 4.804849 5.591636 19 O 3.461112 3.725870 4.533016 4.329795 3.948147 11 12 13 14 15 11 C 0.000000 12 H 1.080580 0.000000 13 H 1.080389 1.800721 0.000000 14 C 2.942239 2.700761 4.022078 0.000000 15 H 2.701019 2.084622 3.722937 1.080283 0.000000 16 H 4.022277 3.723565 5.102194 1.080228 1.800975 17 S 3.955002 4.543325 4.310176 4.354528 4.733643 18 O 3.612934 4.097089 3.739826 4.659046 4.720154 19 O 4.611744 5.048790 5.216271 4.050181 4.632151 16 17 18 19 16 H 0.000000 17 S 4.970428 0.000000 18 O 5.421914 1.407269 0.000000 19 O 4.375946 1.406904 2.627243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051012 0.8202351 0.7450185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2250221995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 0.000039 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) = -0.120363205871E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181171 -0.000045208 0.000148792 2 6 -0.000161578 -0.000040633 0.000123694 3 6 -0.000207557 -0.000041466 0.000157857 4 6 -0.000323046 -0.000052821 0.000247761 5 6 -0.000334183 -0.000061372 0.000264915 6 6 -0.000261523 -0.000048904 0.000210248 7 1 -0.000011309 -0.000003362 0.000010308 8 1 -0.000032668 -0.000005132 0.000024131 9 1 -0.000034943 -0.000004994 0.000025928 10 1 -0.000023679 -0.000003840 0.000019048 11 6 -0.000145527 -0.000032664 0.000094128 12 1 -0.000002428 -0.000003675 0.000003479 13 1 -0.000015536 -0.000002671 0.000009533 14 6 -0.000106601 -0.000041001 0.000084960 15 1 -0.000007884 -0.000003513 0.000005963 16 1 -0.000006113 -0.000003232 0.000005691 17 16 0.000951314 0.000175805 -0.000789667 18 8 0.000263080 0.000044905 -0.000099047 19 8 0.000641351 0.000173778 -0.000547720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951314 RMS 0.000232367 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003634837 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67808 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476935 -1.541415 -0.162916 2 6 0 -1.702053 -0.085346 -0.196433 3 6 0 -1.040729 0.727584 0.858607 4 6 0 -0.163653 0.015142 1.804498 5 6 0 0.005402 -1.320701 1.759007 6 6 0 -0.675437 -2.123165 0.749945 7 1 0 -1.986340 -2.127423 -0.928961 8 1 0 0.332424 0.628161 2.557691 9 1 0 0.644415 -1.846076 2.467059 10 1 0 -0.505871 -3.198335 0.766435 11 6 0 -1.217409 2.054515 0.972386 12 1 0 -1.849334 2.633942 0.314677 13 1 0 -0.734268 2.656364 1.728408 14 6 0 -2.466527 0.456673 -1.159035 15 1 0 -2.662200 1.515599 -1.245020 16 1 0 -2.945743 -0.124240 -1.933482 17 16 0 1.873310 0.220572 -0.719529 18 8 0 2.021535 1.614399 -0.595725 19 8 0 1.400637 -0.701024 -1.671488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473750 0.000000 3 C 2.526290 1.487049 0.000000 4 C 2.831659 2.525964 1.473617 0.000000 5 C 2.437175 2.874934 2.469935 1.347265 0.000000 6 C 1.346903 2.470279 2.876111 2.438516 1.457977 7 H 1.090745 2.188035 3.498663 3.922317 3.441367 8 H 3.922057 3.497625 2.186851 1.090497 2.131408 9 H 3.392596 3.962356 3.471390 2.134500 1.088896 10 H 2.133551 3.471119 3.963257 3.394277 2.184516 11 C 3.779812 2.485965 1.343469 2.441692 3.675068 12 H 4.219049 2.770821 2.141005 3.452420 4.600579 13 H 4.663690 3.486917 2.137911 2.703229 4.045379 14 C 2.442110 1.343432 2.485393 3.778983 4.217162 15 H 3.452700 2.141131 2.770448 4.218255 4.917812 16 H 2.701978 2.136730 3.485749 4.661753 4.875986 17 S 3.826037 3.626353 3.352491 3.249944 3.465218 18 O 4.731361 4.112624 3.504138 3.618527 4.269000 19 O 3.355960 3.490205 3.795071 3.878450 3.754860 6 7 8 9 10 6 C 0.000000 7 H 2.130073 0.000000 8 H 3.442894 5.012648 0.000000 9 H 2.183407 4.304994 2.495475 0.000000 10 H 1.088584 2.492590 4.307366 2.458431 0.000000 11 C 4.218558 4.657787 2.636221 4.573297 5.304822 12 H 4.919101 4.923007 3.716764 5.560763 6.002035 13 H 4.879011 5.613725 2.437037 4.766376 5.937597 14 C 3.675292 2.638383 4.655920 5.303694 4.572820 15 H 4.600839 3.718641 4.920968 6.001174 5.560295 16 H 4.043608 2.437675 5.610981 5.934535 4.763673 17 S 3.761459 4.522592 3.644259 3.991936 4.422387 18 O 4.801445 5.493208 3.710767 4.822031 5.604075 19 O 3.492264 3.749343 4.560018 4.360112 3.976782 11 12 13 14 15 11 C 0.000000 12 H 1.080576 0.000000 13 H 1.080378 1.800698 0.000000 14 C 2.942168 2.700603 4.022026 0.000000 15 H 2.700878 2.084249 3.722841 1.080281 0.000000 16 H 4.022211 3.723425 5.102139 1.080220 1.800958 17 S 3.972213 4.555438 4.327233 4.368421 4.745956 18 O 3.625388 4.105110 3.752564 4.669085 4.729559 19 O 4.630036 5.062525 5.233466 4.069131 4.647789 16 17 18 19 16 H 0.000000 17 S 4.981551 0.000000 18 O 5.430130 1.407143 0.000000 19 O 4.392304 1.406764 2.627539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034185 0.8120709 0.7390017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7784352970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000562 -0.000125 0.000446 Rot= 1.000000 0.000022 0.000043 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) = -0.121553178992E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-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 -0.000149595 -0.000039470 0.000129320 2 6 -0.000145064 -0.000036227 0.000114956 3 6 -0.000195681 -0.000037354 0.000152170 4 6 -0.000314805 -0.000048269 0.000242879 5 6 -0.000319474 -0.000056845 0.000255547 6 6 -0.000232779 -0.000041490 0.000191265 7 1 -0.000007322 -0.000002484 0.000008315 8 1 -0.000033177 -0.000005114 0.000023817 9 1 -0.000034397 -0.000004477 0.000024926 10 1 -0.000020352 -0.000003274 0.000016890 11 6 -0.000135607 -0.000029189 0.000088945 12 1 -0.000000901 -0.000003816 0.000003384 13 1 -0.000015133 -0.000002436 0.000009141 14 6 -0.000100543 -0.000037548 0.000082358 15 1 -0.000008462 -0.000003211 0.000006444 16 1 -0.000005219 -0.000002830 0.000005385 17 16 0.000882223 0.000156452 -0.000741767 18 8 0.000249496 0.000035270 -0.000101532 19 8 0.000586791 0.000162313 -0.000512444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882223 RMS 0.000216552 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004033839 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98318 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482037 -1.542687 -0.158584 2 6 0 -1.707103 -0.086640 -0.192341 3 6 0 -1.047786 0.726186 0.864022 4 6 0 -0.175082 0.013249 1.813547 5 6 0 -0.006084 -1.322568 1.768350 6 6 0 -0.683491 -2.124675 0.756682 7 1 0 -1.989251 -2.128508 -0.926222 8 1 0 0.318545 0.626005 2.568534 9 1 0 0.630168 -1.848238 2.478641 10 1 0 -0.514163 -3.199885 0.773568 11 6 0 -1.222216 2.053599 0.975616 12 1 0 -1.850656 2.633515 0.315011 13 1 0 -0.740594 2.655368 1.732654 14 6 0 -2.470165 0.455365 -1.156080 15 1 0 -2.666043 1.514248 -1.242103 16 1 0 -2.948021 -0.125494 -1.931395 17 16 0 1.885061 0.222373 -0.729482 18 8 0 2.028367 1.615936 -0.598454 19 8 0 1.416143 -0.696873 -1.685377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473725 0.000000 3 C 2.526278 1.487041 0.000000 4 C 2.831672 2.525996 1.473597 0.000000 5 C 2.437204 2.874943 2.469888 1.347223 0.000000 6 C 1.346885 2.470225 2.876045 2.438475 1.457987 7 H 1.090744 2.188016 3.498658 3.922330 3.441397 8 H 3.922052 3.497649 2.186837 1.090478 2.131342 9 H 3.392598 3.962348 3.471337 2.134458 1.088879 10 H 2.133540 3.471077 3.963201 3.394225 2.184503 11 C 3.779839 2.485933 1.343468 2.441648 3.675039 12 H 4.219103 2.770787 2.141009 3.452384 4.600569 13 H 4.663710 3.486884 2.137904 2.703173 4.045338 14 C 2.442049 1.343438 2.485422 3.779095 4.217231 15 H 3.452642 2.141124 2.770481 4.218399 4.917900 16 H 2.701926 2.136749 3.485773 4.661870 4.876074 17 S 3.844309 3.645224 3.375600 3.279469 3.493199 18 O 4.742713 4.125219 3.520399 3.638893 4.286672 19 O 3.383186 3.515139 3.820403 3.908803 3.787143 6 7 8 9 10 6 C 0.000000 7 H 2.130069 0.000000 8 H 3.442836 5.012643 0.000000 9 H 2.183405 4.304997 2.495410 0.000000 10 H 1.088593 2.492593 4.307289 2.458396 0.000000 11 C 4.218546 4.657827 2.636163 4.573264 5.304833 12 H 4.919118 4.923082 3.716705 5.560746 6.002087 13 H 4.878995 5.613755 2.436963 4.766336 5.937601 14 C 3.675251 2.638279 4.656047 5.303758 4.572782 15 H 4.600806 3.718536 4.921148 6.001271 5.560267 16 H 4.043585 2.437556 5.611111 5.934618 4.763651 17 S 3.783487 4.536039 3.673391 4.019234 4.441541 18 O 4.814845 5.501777 3.732729 4.839833 5.615963 19 O 3.522887 3.771287 4.588081 4.391178 4.004692 11 12 13 14 15 11 C 0.000000 12 H 1.080573 0.000000 13 H 1.080367 1.800674 0.000000 14 C 2.942084 2.700415 4.021967 0.000000 15 H 2.700706 2.083799 3.722726 1.080279 0.000000 16 H 4.022134 3.723263 5.102077 1.080212 1.800942 17 S 3.989477 4.567292 4.344612 4.382268 4.758600 18 O 3.638068 4.112992 3.765851 4.679174 4.739421 19 O 4.648324 5.075925 5.250902 4.087933 4.663667 16 17 18 19 16 H 0.000000 17 S 4.992423 0.000000 18 O 5.438175 1.407026 0.000000 19 O 4.408279 1.406639 2.627795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017295 0.8040349 0.7330667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3367039882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000557 -0.000119 0.000452 Rot= 1.000000 0.000019 0.000047 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) = -0.122664438073E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.71D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121351 -0.000034391 0.000112232 2 6 -0.000129878 -0.000032329 0.000106916 3 6 -0.000184125 -0.000033588 0.000146589 4 6 -0.000306201 -0.000043989 0.000237256 5 6 -0.000305410 -0.000052827 0.000245963 6 6 -0.000206643 -0.000034586 0.000174218 7 1 -0.000003685 -0.000001544 0.000006823 8 1 -0.000033613 -0.000005191 0.000023200 9 1 -0.000033893 -0.000003980 0.000023777 10 1 -0.000017352 -0.000002685 0.000015014 11 6 -0.000125918 -0.000026068 0.000083836 12 1 0.000000592 -0.000004039 0.000003408 13 1 -0.000014704 -0.000002232 0.000008680 14 6 -0.000094647 -0.000034361 0.000079709 15 1 -0.000008888 -0.000003045 0.000006822 16 1 -0.000004392 -0.000002430 0.000005134 17 16 0.000813903 0.000138282 -0.000695910 18 8 0.000237167 0.000026980 -0.000102939 19 8 0.000539038 0.000152024 -0.000480727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813903 RMS 0.000201745 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004663041 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28828 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486471 -1.543835 -0.154612 2 6 0 -1.711949 -0.087873 -0.188290 3 6 0 -1.054905 0.724833 0.869573 4 6 0 -0.186944 0.011370 1.823014 5 6 0 -0.017804 -1.324397 1.777994 6 6 0 -0.691122 -2.126076 0.763251 7 1 0 -1.990961 -2.129413 -0.924228 8 1 0 0.303772 0.623810 2.580127 9 1 0 0.615392 -1.850382 2.490753 10 1 0 -0.521733 -3.201283 0.780318 11 6 0 -1.226977 2.052744 0.978880 12 1 0 -1.851621 2.633182 0.315144 13 1 0 -0.747078 2.654419 1.737071 14 6 0 -2.473818 0.454079 -1.153011 15 1 0 -2.670302 1.512868 -1.238800 16 1 0 -2.950118 -0.126710 -1.929324 17 16 0 1.896633 0.224064 -0.739460 18 8 0 2.035321 1.617308 -0.601405 19 8 0 1.431408 -0.692722 -1.699352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473703 0.000000 3 C 2.526273 1.487034 0.000000 4 C 2.831684 2.526030 1.473579 0.000000 5 C 2.437232 2.874959 2.469848 1.347185 0.000000 6 C 1.346869 2.470180 2.875991 2.438436 1.457995 7 H 1.090744 2.187999 3.498662 3.922342 3.441425 8 H 3.922047 3.497679 2.186825 1.090462 2.131277 9 H 3.392603 3.962351 3.471289 2.134418 1.088863 10 H 2.133529 3.471042 3.963158 3.394177 2.184491 11 C 3.779883 2.485905 1.343467 2.441605 3.675018 12 H 4.219179 2.770757 2.141015 3.452349 4.600570 13 H 4.663743 3.486854 2.137899 2.703117 4.045304 14 C 2.441990 1.343445 2.485451 3.779220 4.217318 15 H 3.452587 2.141118 2.770513 4.218562 4.918014 16 H 2.701872 2.136767 3.485798 4.662000 4.876180 17 S 3.861722 3.663735 3.398725 3.309502 3.521416 18 O 4.753468 4.137673 3.536917 3.659960 4.304705 19 O 3.409491 3.539751 3.845853 3.939780 3.819837 6 7 8 9 10 6 C 0.000000 7 H 2.130065 0.000000 8 H 3.442780 5.012639 0.000000 9 H 2.183403 4.305001 2.495340 0.000000 10 H 1.088601 2.492592 4.307216 2.458368 0.000000 11 C 4.218551 4.657888 2.636102 4.573234 5.304865 12 H 4.919156 4.923187 3.716644 5.560735 6.002163 13 H 4.878995 5.613804 2.436883 4.766297 5.937625 14 C 3.675223 2.638167 4.656193 5.303845 4.572753 15 H 4.600791 3.718423 4.921356 6.001400 5.560253 16 H 4.043574 2.437420 5.611260 5.934728 4.763635 17 S 3.804966 4.548228 3.703601 4.047120 4.459957 18 O 4.827908 5.509363 3.755988 4.858241 5.627300 19 O 3.553033 3.791768 4.617224 4.423012 4.031922 11 12 13 14 15 11 C 0.000000 12 H 1.080571 0.000000 13 H 1.080356 1.800650 0.000000 14 C 2.941989 2.700203 4.021902 0.000000 15 H 2.700511 2.083286 3.722598 1.080278 0.000000 16 H 4.022050 3.723082 5.102011 1.080204 1.800928 17 S 4.006707 4.578804 4.362228 4.395995 4.771504 18 O 3.650958 4.120725 3.779658 4.689318 4.749744 19 O 4.666638 5.089018 5.268600 4.106633 4.679825 16 17 18 19 16 H 0.000000 17 S 5.002981 0.000000 18 O 5.446061 1.406919 0.000000 19 O 4.423915 1.406529 2.628010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000397 0.7961355 0.7272198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9000862333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000552 -0.000114 0.000458 Rot= 1.000000 0.000017 0.000051 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) = -0.123702903330E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.97D-09 Max=9.44D-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 -0.000096204 -0.000029897 0.000097298 2 6 -0.000115912 -0.000028901 0.000099481 3 6 -0.000172823 -0.000030143 0.000141018 4 6 -0.000297104 -0.000039961 0.000230822 5 6 -0.000291797 -0.000049265 0.000236019 6 6 -0.000182912 -0.000028150 0.000158909 7 1 -0.000000377 -0.000000544 0.000005788 8 1 -0.000033951 -0.000005352 0.000022278 9 1 -0.000033406 -0.000003508 0.000022472 10 1 -0.000014647 -0.000002068 0.000013394 11 6 -0.000116455 -0.000023287 0.000078788 12 1 0.000002037 -0.000004334 0.000003543 13 1 -0.000014253 -0.000002061 0.000008161 14 6 -0.000088919 -0.000031437 0.000076986 15 1 -0.000009167 -0.000003006 0.000007103 16 1 -0.000003637 -0.000002033 0.000004934 17 16 0.000746353 0.000121156 -0.000651722 18 8 0.000225977 0.000019950 -0.000103416 19 8 0.000497197 0.000142842 -0.000451856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746353 RMS 0.000187792 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005556363 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59338 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490240 -1.544860 -0.150985 2 6 0 -1.716584 -0.089044 -0.184278 3 6 0 -1.062070 0.723526 0.875247 4 6 0 -0.199220 0.009507 1.832876 5 6 0 -0.029746 -1.326185 1.787923 6 6 0 -0.698330 -2.127371 0.769656 7 1 0 -1.991488 -2.130139 -0.922946 8 1 0 0.288130 0.621580 2.592434 9 1 0 0.600105 -1.852506 2.503371 10 1 0 -0.528589 -3.202530 0.786703 11 6 0 -1.231670 2.051950 0.982168 12 1 0 -1.852211 2.632939 0.315076 13 1 0 -0.753692 2.653516 1.741641 14 6 0 -2.477477 0.452814 -1.149832 15 1 0 -2.674959 1.511457 -1.235126 16 1 0 -2.952036 -0.127892 -1.927265 17 16 0 1.907955 0.225645 -0.749434 18 8 0 2.042414 1.618513 -0.604567 19 8 0 1.446488 -0.688570 -1.713443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473683 0.000000 3 C 2.526273 1.487028 0.000000 4 C 2.831694 2.526067 1.473562 0.000000 5 C 2.437258 2.874981 2.469815 1.347150 0.000000 6 C 1.346855 2.470143 2.875946 2.438399 1.458002 7 H 1.090745 2.187983 3.498674 3.922354 3.441451 8 H 3.922042 3.497713 2.186816 1.090446 2.131213 9 H 3.392609 3.962361 3.471247 2.134379 1.088849 10 H 2.133519 3.471013 3.963125 3.394134 2.184481 11 C 3.779939 2.485879 1.343468 2.441563 3.675004 12 H 4.219271 2.770730 2.141022 3.452317 4.600578 13 H 4.663786 3.486827 2.137895 2.703062 4.045276 14 C 2.441932 1.343452 2.485479 3.779354 4.217420 15 H 3.452534 2.141113 2.770545 4.218740 4.918149 16 H 2.701817 2.136786 3.485822 4.662138 4.876301 17 S 3.878216 3.681809 3.421772 3.339944 3.549795 18 O 4.763644 4.149994 3.553684 3.681705 4.323089 19 O 3.434949 3.564098 3.871458 3.971403 3.852970 6 7 8 9 10 6 C 0.000000 7 H 2.130062 0.000000 8 H 3.442725 5.012635 0.000000 9 H 2.183404 4.305007 2.495267 0.000000 10 H 1.088610 2.492588 4.307147 2.458346 0.000000 11 C 4.218570 4.657966 2.636041 4.573208 5.304912 12 H 4.919211 4.923313 3.716583 5.560729 6.002259 13 H 4.879006 5.613868 2.436802 4.766259 5.937664 14 C 3.675207 2.638050 4.656353 5.303952 4.572731 15 H 4.600791 3.718307 4.921585 6.001554 5.560249 16 H 4.043574 2.437274 5.611423 5.934858 4.763625 17 S 3.825839 4.559110 3.734793 4.075528 4.477594 18 O 4.840642 5.515988 3.780503 4.877244 5.638098 19 O 3.582760 3.810864 4.647457 4.455629 4.058528 11 12 13 14 15 11 C 0.000000 12 H 1.080570 0.000000 13 H 1.080345 1.800627 0.000000 14 C 2.941886 2.699974 4.021833 0.000000 15 H 2.700297 2.082730 3.722460 1.080277 0.000000 16 H 4.021961 3.722888 5.101943 1.080198 1.800914 17 S 4.023814 4.589891 4.379998 4.409529 4.784591 18 O 3.664044 4.128306 3.793960 4.699530 4.760532 19 O 4.685007 5.101836 5.286580 4.125278 4.696299 16 17 18 19 16 H 0.000000 17 S 5.013162 0.000000 18 O 5.453805 1.406822 0.000000 19 O 4.439267 1.406433 2.628187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983558 0.7883792 0.7214659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4687904295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 0.000054 0.000002 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) = -0.124673515402E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.07D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-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 -0.000073919 -0.000025914 0.000084307 2 6 -0.000103088 -0.000025907 0.000092562 3 6 -0.000161735 -0.000026986 0.000135416 4 6 -0.000287462 -0.000036175 0.000223551 5 6 -0.000278498 -0.000046124 0.000225643 6 6 -0.000161361 -0.000022148 0.000145136 7 1 0.000002609 0.000000506 0.000005170 8 1 -0.000034183 -0.000005588 0.000021071 9 1 -0.000032918 -0.000003054 0.000021019 10 1 -0.000012222 -0.000001425 0.000012003 11 6 -0.000107222 -0.000020835 0.000073791 12 1 0.000003426 -0.000004693 0.000003783 13 1 -0.000013772 -0.000001916 0.000007582 14 6 -0.000083346 -0.000028761 0.000074184 15 1 -0.000009315 -0.000003089 0.000007294 16 1 -0.000002947 -0.000001646 0.000004774 17 16 0.000679721 0.000104940 -0.000609002 18 8 0.000215797 0.000014095 -0.000103100 19 8 0.000460434 0.000134719 -0.000425186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679721 RMS 0.000174584 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006753048 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89849 # 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 -1.493354 -1.545765 -0.147687 2 6 0 -1.721004 -0.090155 -0.180307 3 6 0 -1.069264 0.722266 0.881034 4 6 0 -0.211887 0.007659 1.843106 5 6 0 -0.041895 -1.327933 1.798120 6 6 0 -0.705120 -2.128559 0.775906 7 1 0 -1.990861 -2.130690 -0.922335 8 1 0 0.271652 0.619315 2.605412 9 1 0 0.584325 -1.854612 2.516466 10 1 0 -0.534741 -3.203630 0.792741 11 6 0 -1.236274 2.051217 0.985470 12 1 0 -1.852412 2.632785 0.314811 13 1 0 -0.760404 2.652660 1.746348 14 6 0 -2.481135 0.451565 -1.146548 15 1 0 -2.679993 1.510010 -1.231098 16 1 0 -2.953775 -0.129043 -1.925214 17 16 0 1.918962 0.227117 -0.759376 18 8 0 2.049664 1.619554 -0.607934 19 8 0 1.461441 -0.684412 -1.727680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473665 0.000000 3 C 2.526278 1.487023 0.000000 4 C 2.831703 2.526105 1.473547 0.000000 5 C 2.437283 2.875009 2.469788 1.347119 0.000000 6 C 1.346843 2.470113 2.875910 2.438365 1.458009 7 H 1.090747 2.187969 3.498691 3.922365 3.441476 8 H 3.922037 3.497751 2.186810 1.090433 2.131152 9 H 3.392617 3.962378 3.471209 2.134343 1.088836 10 H 2.133509 3.470989 3.963101 3.394095 2.184473 11 C 3.780002 2.485855 1.343469 2.441523 3.674996 12 H 4.219372 2.770706 2.141030 3.452287 4.600593 13 H 4.663835 3.486802 2.137893 2.703010 4.045252 14 C 2.441877 1.343458 2.485507 3.779493 4.217532 15 H 3.452485 2.141110 2.770576 4.218926 4.918297 16 H 2.701764 2.136805 3.485847 4.662282 4.876432 17 S 3.893735 3.699370 3.444649 3.370696 3.578257 18 O 4.773264 4.162200 3.570695 3.704108 4.341820 19 O 3.459642 3.588240 3.897255 4.003686 3.886567 6 7 8 9 10 6 C 0.000000 7 H 2.130060 0.000000 8 H 3.442672 5.012633 0.000000 9 H 2.183406 4.305015 2.495193 0.000000 10 H 1.088618 2.492583 4.307082 2.458330 0.000000 11 C 4.218598 4.658054 2.635981 4.573185 5.304970 12 H 4.919276 4.923453 3.716525 5.560728 6.002366 13 H 4.879024 5.613941 2.436725 4.766223 5.937712 14 C 3.675201 2.637931 4.656521 5.304071 4.572717 15 H 4.600802 3.718190 4.921825 6.001724 5.560255 16 H 4.043583 2.437121 5.611595 5.935003 4.763621 17 S 3.846050 4.568646 3.766861 4.104386 4.494413 18 O 4.853061 5.521686 3.806231 4.896827 5.648375 19 O 3.612131 3.828667 4.678780 4.489039 4.084571 11 12 13 14 15 11 C 0.000000 12 H 1.080569 0.000000 13 H 1.080334 1.800603 0.000000 14 C 2.941779 2.699738 4.021763 0.000000 15 H 2.700075 2.082150 3.722319 1.080278 0.000000 16 H 4.021868 3.722688 5.101874 1.080192 1.800902 17 S 4.040710 4.600475 4.397830 4.422797 4.797783 18 O 3.677317 4.135733 3.808731 4.709824 4.771792 19 O 4.703458 5.114409 5.304858 4.143919 4.713127 16 17 18 19 16 H 0.000000 17 S 5.022907 0.000000 18 O 5.461431 1.406733 0.000000 19 O 4.454390 1.406351 2.628326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1966855 0.7807713 0.7158086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0429913673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 0.000058 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) = -0.125580455782E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=9.14D-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 -0.000054282 -0.000022395 0.000073070 2 6 -0.000091319 -0.000023300 0.000086087 3 6 -0.000150862 -0.000024093 0.000129777 4 6 -0.000277288 -0.000032612 0.000215490 5 6 -0.000265422 -0.000043358 0.000214822 6 6 -0.000141802 -0.000016555 0.000132723 7 1 0.000005288 0.000001597 0.000004907 8 1 -0.000034301 -0.000005891 0.000019603 9 1 -0.000032412 -0.000002624 0.000019427 10 1 -0.000010049 -0.000000762 0.000010816 11 6 -0.000098211 -0.000018691 0.000068835 12 1 0.000004751 -0.000005109 0.000004112 13 1 -0.000013266 -0.000001795 0.000006957 14 6 -0.000077928 -0.000026328 0.000071297 15 1 -0.000009341 -0.000003281 0.000007405 16 1 -0.000002322 -0.000001268 0.000004650 17 16 0.000614272 0.000089541 -0.000567681 18 8 0.000206499 0.000009328 -0.000102116 19 8 0.000427995 0.000127593 -0.000400180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614272 RMS 0.000162051 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 = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008288764 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20359 # 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 -1.495828 -1.546552 -0.144698 2 6 0 -1.725208 -0.091209 -0.176376 3 6 0 -1.076473 0.721051 0.886922 4 6 0 -0.224924 0.005827 1.853678 5 6 0 -0.054238 -1.329644 1.808564 6 6 0 -0.711494 -2.129643 0.782007 7 1 0 -1.989110 -2.131069 -0.922355 8 1 0 0.254371 0.617016 2.619017 9 1 0 0.568073 -1.856702 2.530004 10 1 0 -0.540204 -3.204584 0.798452 11 6 0 -1.240768 2.050542 0.988779 12 1 0 -1.852205 2.632714 0.314352 13 1 0 -0.767184 2.651853 1.751171 14 6 0 -2.484785 0.450330 -1.143164 15 1 0 -2.685387 1.508524 -1.226733 16 1 0 -2.955339 -0.130169 -1.923166 17 16 0 1.929586 0.228482 -0.769255 18 8 0 2.057095 1.620433 -0.611499 19 8 0 1.476324 -0.680242 -1.742088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473650 0.000000 3 C 2.526286 1.487019 0.000000 4 C 2.831711 2.526142 1.473534 0.000000 5 C 2.437307 2.875040 2.469765 1.347089 0.000000 6 C 1.346833 2.470087 2.875878 2.438332 1.458014 7 H 1.090750 2.187957 3.498711 3.922376 3.441501 8 H 3.922033 3.497791 2.186806 1.090421 2.131093 9 H 3.392627 3.962399 3.471176 2.134309 1.088824 10 H 2.133499 3.470970 3.963082 3.394060 2.184466 11 C 3.780068 2.485833 1.343471 2.441486 3.674991 12 H 4.219478 2.770685 2.141040 3.452261 4.600612 13 H 4.663887 3.486780 2.137892 2.702962 4.045231 14 C 2.441824 1.343465 2.485534 3.779632 4.217649 15 H 3.452440 2.141107 2.770606 4.219113 4.918453 16 H 2.701714 2.136823 3.485872 4.662426 4.876570 17 S 3.908232 3.716346 3.467267 3.401657 3.606725 18 O 4.782359 4.174311 3.587953 3.727152 4.360893 19 O 3.483652 3.612233 3.923276 4.036641 3.920648 6 7 8 9 10 6 C 0.000000 7 H 2.130060 0.000000 8 H 3.442621 5.012633 0.000000 9 H 2.183411 4.305026 2.495118 0.000000 10 H 1.088626 2.492577 4.307021 2.458320 0.000000 11 C 4.218630 4.658145 2.635928 4.573165 5.305032 12 H 4.919347 4.923598 3.716474 5.560730 6.002478 13 H 4.879045 5.614017 2.436655 4.766188 5.937764 14 C 3.675201 2.637815 4.656690 5.304196 4.572708 15 H 4.600821 3.718076 4.922069 6.001902 5.560267 16 H 4.043600 2.436970 5.611769 5.935156 4.763623 17 S 3.865549 4.576799 3.799696 4.133621 4.510377 18 O 4.865184 5.526497 3.833131 4.916981 5.658154 19 O 3.641204 3.845268 4.711187 4.523246 4.110113 11 12 13 14 15 11 C 0.000000 12 H 1.080569 0.000000 13 H 1.080324 1.800580 0.000000 14 C 2.941672 2.699502 4.021695 0.000000 15 H 2.699852 2.081571 3.722180 1.080278 0.000000 16 H 4.021775 3.722488 5.101806 1.080187 1.800891 17 S 4.057306 4.610476 4.415636 4.435729 4.811005 18 O 3.690770 4.143012 3.823949 4.720221 4.783532 19 O 4.722013 5.126767 5.323443 4.162606 4.730341 16 17 18 19 16 H 0.000000 17 S 5.032160 0.000000 18 O 5.468965 1.406654 0.000000 19 O 4.469341 1.406282 2.628428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950374 0.7733162 0.7102510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6228484546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000532 -0.000098 0.000473 Rot= 1.000000 0.000012 0.000061 -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) = -0.126427359166E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.96D-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 -0.000037072 -0.000019284 0.000063386 2 6 -0.000080543 -0.000021046 0.000080011 3 6 -0.000140212 -0.000021446 0.000124103 4 6 -0.000266659 -0.000029271 0.000206741 5 6 -0.000252531 -0.000040942 0.000203583 6 6 -0.000124065 -0.000011345 0.000121509 7 1 0.000007681 0.000002715 0.000004975 8 1 -0.000034309 -0.000006252 0.000017900 9 1 -0.000031880 -0.000002209 0.000017711 10 1 -0.000008108 -0.000000082 0.000009806 11 6 -0.000089437 -0.000016842 0.000063918 12 1 0.000006014 -0.000005576 0.000004525 13 1 -0.000012736 -0.000001697 0.000006294 14 6 -0.000072661 -0.000024113 0.000068332 15 1 -0.000009255 -0.000003570 0.000007440 16 1 -0.000001759 -0.000000902 0.000004554 17 16 0.000550365 0.000074920 -0.000527876 18 8 0.000197952 0.000005529 -0.000100563 19 8 0.000399215 0.000121411 -0.000376351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550365 RMS 0.000150160 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010193787 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50869 # 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 -1.497674 -1.547223 -0.142001 2 6 0 -1.729194 -0.092207 -0.172485 3 6 0 -1.083682 0.719881 0.892899 4 6 0 -0.238308 0.004009 1.864566 5 6 0 -0.066760 -1.331317 1.819236 6 6 0 -0.717459 -2.130625 0.787966 7 1 0 -1.986268 -2.131278 -0.922963 8 1 0 0.236318 0.614684 2.633203 9 1 0 0.551371 -1.858779 2.543952 10 1 0 -0.544991 -3.205394 0.803856 11 6 0 -1.245130 2.049925 0.992083 12 1 0 -1.851576 2.632724 0.313702 13 1 0 -0.773998 2.651091 1.756093 14 6 0 -2.488420 0.449103 -1.139684 15 1 0 -2.691119 1.506994 -1.222051 16 1 0 -2.956732 -0.131276 -1.921118 17 16 0 1.939765 0.229741 -0.779047 18 8 0 2.064729 1.621155 -0.615258 19 8 0 1.491188 -0.676056 -1.756688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473636 0.000000 3 C 2.526295 1.487016 0.000000 4 C 2.831718 2.526178 1.473521 0.000000 5 C 2.437331 2.875071 2.469746 1.347063 0.000000 6 C 1.346823 2.470066 2.875851 2.438301 1.458019 7 H 1.090755 2.187947 3.498732 3.922388 3.441526 8 H 3.922030 3.497830 2.186806 1.090411 2.131036 9 H 3.392638 3.962421 3.471147 2.134276 1.088813 10 H 2.133491 3.470953 3.963068 3.394028 2.184461 11 C 3.780132 2.485813 1.343473 2.441452 3.674988 12 H 4.219581 2.770668 2.141051 3.452239 4.600633 13 H 4.663937 3.486761 2.137892 2.702920 4.045213 14 C 2.441775 1.343471 2.485559 3.779765 4.217765 15 H 3.452399 2.141105 2.770635 4.219295 4.918607 16 H 2.701669 2.136841 3.485897 4.662567 4.876708 17 S 3.921659 3.732670 3.489537 3.432731 3.635123 18 O 4.790961 4.186349 3.605458 3.750823 4.380308 19 O 3.507056 3.636130 3.949545 4.070273 3.955225 6 7 8 9 10 6 C 0.000000 7 H 2.130060 0.000000 8 H 3.442573 5.012634 0.000000 9 H 2.183418 4.305039 2.495043 0.000000 10 H 1.088635 2.492571 4.306965 2.458316 0.000000 11 C 4.218661 4.658234 2.635883 4.573148 5.305093 12 H 4.919415 4.923738 3.716432 5.560734 6.002586 13 H 4.879066 5.614089 2.436599 4.766157 5.937813 14 C 3.675206 2.637705 4.656853 5.304321 4.572703 15 H 4.600845 3.717968 4.922305 6.002078 5.560285 16 H 4.043622 2.436826 5.611939 5.935309 4.763631 17 S 3.884288 4.583541 3.833192 4.163156 4.525455 18 O 4.877035 5.530462 3.861162 4.937692 5.667460 19 O 3.670035 3.860760 4.744665 4.558245 4.135210 11 12 13 14 15 11 C 0.000000 12 H 1.080570 0.000000 13 H 1.080314 1.800556 0.000000 14 C 2.941569 2.699278 4.021631 0.000000 15 H 2.699638 2.081019 3.722050 1.080280 0.000000 16 H 4.021686 3.722295 5.101742 1.080183 1.800881 17 S 4.073515 4.619815 4.433326 4.448258 4.824180 18 O 3.704397 4.150143 3.839590 4.730739 4.795761 19 O 4.740691 5.138931 5.342341 4.181382 4.747971 16 17 18 19 16 H 0.000000 17 S 5.040867 0.000000 18 O 5.476436 1.406583 0.000000 19 O 4.484173 1.406226 2.628496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934205 0.7660176 0.7047957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2085280457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 0.000063 -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) = -0.127217500187E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.78D-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 -0.000022079 -0.000016541 0.000055082 2 6 -0.000070685 -0.000019113 0.000074286 3 6 -0.000129820 -0.000019013 0.000118433 4 6 -0.000255663 -0.000026141 0.000197411 5 6 -0.000239844 -0.000038845 0.000192012 6 6 -0.000107991 -0.000006497 0.000111367 7 1 0.000009796 0.000003850 0.000005318 8 1 -0.000034217 -0.000006663 0.000015998 9 1 -0.000031325 -0.000001819 0.000015892 10 1 -0.000006378 0.000000610 0.000008957 11 6 -0.000080919 -0.000015281 0.000059060 12 1 0.000007215 -0.000006089 0.000005006 13 1 -0.000012184 -0.000001615 0.000005598 14 6 -0.000067558 -0.000022104 0.000065310 15 1 -0.000009074 -0.000003943 0.000007413 16 1 -0.000001253 -0.000000548 0.000004479 17 16 0.000488461 0.000061072 -0.000489786 18 8 0.000190018 0.000002555 -0.000098536 19 8 0.000373501 0.000116127 -0.000353299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489786 RMS 0.000138907 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012506169 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81379 # 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 -1.498906 -1.547780 -0.139576 2 6 0 -1.732961 -0.093153 -0.168633 3 6 0 -1.090875 0.718754 0.898955 4 6 0 -0.252021 0.002202 1.875741 5 6 0 -0.079446 -1.332957 1.830114 6 6 0 -0.723018 -2.131507 0.793790 7 1 0 -1.982368 -2.131318 -0.924117 8 1 0 0.217524 0.612315 2.647925 9 1 0 0.534239 -1.860847 2.558273 10 1 0 -0.549115 -3.206064 0.808970 11 6 0 -1.249337 2.049362 0.995373 12 1 0 -1.850504 2.632809 0.312863 13 1 0 -0.780813 2.650375 1.761093 14 6 0 -2.492034 0.447881 -1.136114 15 1 0 -2.697169 1.505412 -1.217069 16 1 0 -2.957956 -0.132369 -1.919067 17 16 0 1.949440 0.230898 -0.788725 18 8 0 2.072589 1.621725 -0.619208 19 8 0 1.506078 -0.671847 -1.771491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473623 0.000000 3 C 2.526304 1.487014 0.000000 4 C 2.831726 2.526210 1.473510 0.000000 5 C 2.437354 2.875102 2.469729 1.347039 0.000000 6 C 1.346815 2.470047 2.875825 2.438273 1.458025 7 H 1.090760 2.187939 3.498751 3.922399 3.441552 8 H 3.922028 3.497867 2.186809 1.090403 2.130983 9 H 3.392651 3.962443 3.471120 2.134247 1.088804 10 H 2.133483 3.470939 3.963054 3.394000 2.184457 11 C 3.780189 2.485794 1.343475 2.441424 3.674985 12 H 4.219674 2.770654 2.141063 3.452221 4.600652 13 H 4.663980 3.486743 2.137892 2.702885 4.045196 14 C 2.441731 1.343476 2.485583 3.779888 4.217875 15 H 3.452363 2.141104 2.770662 4.219462 4.918753 16 H 2.701630 2.136860 3.485921 4.662698 4.876842 17 S 3.933977 3.748279 3.511378 3.463828 3.663378 18 O 4.799103 4.198337 3.623214 3.775107 4.400066 19 O 3.529919 3.659974 3.976080 4.104577 3.990302 6 7 8 9 10 6 C 0.000000 7 H 2.130062 0.000000 8 H 3.442528 5.012637 0.000000 9 H 2.183427 4.305056 2.494970 0.000000 10 H 1.088644 2.492566 4.306914 2.458317 0.000000 11 C 4.218687 4.658311 2.635852 4.573132 5.305145 12 H 4.919475 4.923862 3.716404 5.560739 6.002681 13 H 4.879080 5.614150 2.436563 4.766129 5.937854 14 C 3.675212 2.637606 4.657004 5.304436 4.572702 15 H 4.600871 3.717872 4.922523 6.002242 5.560304 16 H 4.043648 2.436698 5.612097 5.935456 4.763644 17 S 3.902223 4.588846 3.867243 4.192921 4.539616 18 O 4.888634 5.533623 3.890286 4.958953 5.676317 19 O 3.698668 3.875223 4.779192 4.594023 4.159911 11 12 13 14 15 11 C 0.000000 12 H 1.080571 0.000000 13 H 1.080305 1.800533 0.000000 14 C 2.941475 2.699075 4.021575 0.000000 15 H 2.699444 2.080518 3.721936 1.080281 0.000000 16 H 4.021602 3.722118 5.101685 1.080180 1.800871 17 S 4.089253 4.628418 4.450812 4.460319 4.837235 18 O 3.718190 4.157128 3.855627 4.741402 4.808489 19 O 4.759498 5.150915 5.361546 4.200284 4.766039 16 17 18 19 16 H 0.000000 17 S 5.048977 0.000000 18 O 5.483873 1.406521 0.000000 19 O 4.498934 1.406182 2.628529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918444 0.7588791 0.6994451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8002249937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 0.000066 -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) = -0.127953941608E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.52D-09 Max=8.59D-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 -0.000009097 -0.000014124 0.000047991 2 6 -0.000061698 -0.000017470 0.000068895 3 6 -0.000119718 -0.000016780 0.000112801 4 6 -0.000244450 -0.000023221 0.000187650 5 6 -0.000227395 -0.000037047 0.000180196 6 6 -0.000093455 -0.000001996 0.000102198 7 1 0.000011658 0.000004991 0.000005895 8 1 -0.000034039 -0.000007120 0.000013927 9 1 -0.000030746 -0.000001448 0.000013991 10 1 -0.000004843 0.000001308 0.000008247 11 6 -0.000072679 -0.000013992 0.000054271 12 1 0.000008355 -0.000006647 0.000005555 13 1 -0.000011619 -0.000001552 0.000004885 14 6 -0.000062628 -0.000020281 0.000062249 15 1 -0.000008806 -0.000004387 0.000007327 16 1 -0.000000800 -0.000000210 0.000004422 17 16 0.000429044 0.000048051 -0.000453688 18 8 0.000182577 0.000000239 -0.000096114 19 8 0.000350340 0.000111684 -0.000330700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453688 RMS 0.000128304 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015265091 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11889 # 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 -1.499537 -1.548225 -0.137408 2 6 0 -1.736506 -0.094049 -0.164821 3 6 0 -1.098039 0.717667 0.905077 4 6 0 -0.266043 0.000405 1.887177 5 6 0 -0.092284 -1.334566 1.841176 6 6 0 -0.728178 -2.132292 0.799482 7 1 0 -1.977444 -2.131191 -0.925777 8 1 0 0.198018 0.609907 2.663139 9 1 0 0.516699 -1.862912 2.572931 10 1 0 -0.552589 -3.206595 0.813813 11 6 0 -1.253365 2.048851 0.998638 12 1 0 -1.848970 2.632967 0.311834 13 1 0 -0.787595 2.649702 1.766151 14 6 0 -2.495621 0.446657 -1.132459 15 1 0 -2.703518 1.503774 -1.211805 16 1 0 -2.959015 -0.133453 -1.917010 17 16 0 1.958557 0.231958 -0.798268 18 8 0 2.080696 1.622150 -0.623342 19 8 0 1.521030 -0.667611 -1.786499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473612 0.000000 3 C 2.526311 1.487013 0.000000 4 C 2.831733 2.526239 1.473501 0.000000 5 C 2.437377 2.875130 2.469714 1.347017 0.000000 6 C 1.346808 2.470028 2.875798 2.438246 1.458030 7 H 1.090765 2.187933 3.498767 3.922411 3.441579 8 H 3.922027 3.497899 2.186815 1.090395 2.130932 9 H 3.392665 3.962461 3.471096 2.134219 1.088796 10 H 2.133477 3.470926 3.963039 3.393975 2.184456 11 C 3.780233 2.485777 1.343477 2.441401 3.674981 12 H 4.219750 2.770643 2.141076 3.452209 4.600668 13 H 4.664011 3.486726 2.137892 2.702858 4.045180 14 C 2.441693 1.343481 2.485605 3.779995 4.217971 15 H 3.452332 2.141104 2.770688 4.219608 4.918882 16 H 2.701599 2.136877 3.485945 4.662816 4.876964 17 S 3.945150 3.763114 3.532715 3.494865 3.691424 18 O 4.806817 4.210299 3.641224 3.799994 4.420166 19 O 3.552297 3.683797 4.002886 4.139538 4.025871 6 7 8 9 10 6 C 0.000000 7 H 2.130067 0.000000 8 H 3.442486 5.012641 0.000000 9 H 2.183439 4.305076 2.494900 0.000000 10 H 1.088653 2.492565 4.306867 2.458324 0.000000 11 C 4.218701 4.658370 2.635837 4.573119 5.305182 12 H 4.919519 4.923960 3.716392 5.560744 6.002755 13 H 4.879083 5.614193 2.436552 4.766106 5.937878 14 C 3.675218 2.637523 4.657135 5.304535 4.572702 15 H 4.600893 3.717790 4.922713 6.002382 5.560324 16 H 4.043676 2.436592 5.612237 5.935586 4.763663 17 S 3.919315 4.592693 3.901754 4.222845 4.552835 18 O 4.900004 5.536022 3.920469 4.980754 5.684751 19 O 3.727134 3.888731 4.814737 4.630557 4.184251 11 12 13 14 15 11 C 0.000000 12 H 1.080572 0.000000 13 H 1.080296 1.800510 0.000000 14 C 2.941394 2.698905 4.021529 0.000000 15 H 2.699280 2.080097 3.721846 1.080283 0.000000 16 H 4.021529 3.721965 5.101636 1.080177 1.800862 17 S 4.104438 4.636208 4.468007 4.471854 4.850100 18 O 3.732138 4.163962 3.872033 4.752227 4.821723 19 O 4.778433 5.162724 5.381045 4.219342 4.784558 16 17 18 19 16 H 0.000000 17 S 5.056444 0.000000 18 O 5.491304 1.406468 0.000000 19 O 4.513664 1.406149 2.628530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903186 0.7519040 0.6942012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3981733438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 0.000068 -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) = -0.128639636909E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.39D-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 0.000002070 -0.000012003 0.000041965 2 6 -0.000053527 -0.000016082 0.000063808 3 6 -0.000109962 -0.000014717 0.000107265 4 6 -0.000233147 -0.000020508 0.000177603 5 6 -0.000215258 -0.000035529 0.000168261 6 6 -0.000080345 0.000002179 0.000093916 7 1 0.000013283 0.000006132 0.000006665 8 1 -0.000033791 -0.000007618 0.000011716 9 1 -0.000030153 -0.000001101 0.000012031 10 1 -0.000003483 0.000002009 0.000007659 11 6 -0.000064750 -0.000012972 0.000049580 12 1 0.000009441 -0.000007248 0.000006160 13 1 -0.000011044 -0.000001502 0.000004160 14 6 -0.000057881 -0.000018631 0.000059177 15 1 -0.000008467 -0.000004890 0.000007199 16 1 -0.000000395 0.000000117 0.000004379 17 16 0.000372631 0.000035949 -0.000419865 18 8 0.000175502 -0.000001595 -0.000093370 19 8 0.000329276 0.000108009 -0.000308307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419865 RMS 0.000118378 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018514625 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42399 # 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 -1.499582 -1.548561 -0.135481 2 6 0 -1.739830 -0.094899 -0.161050 3 6 0 -1.105159 0.716619 0.911253 4 6 0 -0.280357 -0.001389 1.898850 5 6 0 -0.105262 -1.336149 1.852401 6 6 0 -0.732942 -2.132980 0.805047 7 1 0 -1.971523 -2.130897 -0.927906 8 1 0 0.177825 0.607454 2.678804 9 1 0 0.498768 -1.864980 2.587892 10 1 0 -0.555424 -3.206989 0.818398 11 6 0 -1.257189 2.048388 1.001867 12 1 0 -1.846948 2.633191 0.310615 13 1 0 -0.794308 2.649070 1.771248 14 6 0 -2.499173 0.445429 -1.128725 15 1 0 -2.710145 1.502071 -1.206277 16 1 0 -2.959912 -0.134535 -1.914945 17 16 0 1.967071 0.232927 -0.807661 18 8 0 2.089068 1.622438 -0.627657 19 8 0 1.536071 -0.663349 -1.801704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473603 0.000000 3 C 2.526314 1.487012 0.000000 4 C 2.831741 2.526261 1.473493 0.000000 5 C 2.437400 2.875152 2.469698 1.346997 0.000000 6 C 1.346802 2.470009 2.875768 2.438221 1.458037 7 H 1.090771 2.187929 3.498777 3.922423 3.441607 8 H 3.922027 3.497925 2.186825 1.090390 2.130886 9 H 3.392681 3.962473 3.471073 2.134194 1.088789 10 H 2.133472 3.470913 3.963020 3.393952 2.184456 11 C 3.780259 2.485759 1.343478 2.441385 3.674974 12 H 4.219800 2.770635 2.141090 3.452204 4.600678 13 H 4.664025 3.486711 2.137893 2.702843 4.045163 14 C 2.441661 1.343484 2.485625 3.780080 4.218049 15 H 3.452307 2.141103 2.770713 4.219724 4.918985 16 H 2.701579 2.136894 3.485968 4.662915 4.877069 17 S 3.955149 3.777127 3.553480 3.525768 3.719206 18 O 4.814134 4.222255 3.659487 3.825471 4.440609 19 O 3.574226 3.707615 4.029956 4.175129 4.061910 6 7 8 9 10 6 C 0.000000 7 H 2.130074 0.000000 8 H 3.442448 5.012647 0.000000 9 H 2.183454 4.305100 2.494835 0.000000 10 H 1.088662 2.492567 4.306825 2.458336 0.000000 11 C 4.218698 4.658403 2.635844 4.573106 5.305197 12 H 4.919539 4.924021 3.716401 5.560748 6.002798 13 H 4.879069 5.614210 2.436575 4.766088 5.937880 14 C 3.675220 2.637460 4.657237 5.304609 4.572702 15 H 4.600908 3.717729 4.922862 6.002488 5.560340 16 H 4.043704 2.436518 5.612351 5.935693 4.763686 17 S 3.935532 4.595067 3.936637 4.252870 4.565093 18 O 4.911165 5.537696 3.951674 5.003088 5.692783 19 O 3.755447 3.901338 4.851260 4.667811 4.208253 11 12 13 14 15 11 C 0.000000 12 H 1.080574 0.000000 13 H 1.080289 1.800487 0.000000 14 C 2.941331 2.698778 4.021498 0.000000 15 H 2.699156 2.079784 3.721786 1.080286 0.000000 16 H 4.021469 3.721842 5.101599 1.080176 1.800853 17 S 4.118997 4.643118 4.484833 4.482809 4.862712 18 O 3.746227 4.170636 3.888776 4.763232 4.835467 19 O 4.797481 5.174349 5.400812 4.238571 4.803533 16 17 18 19 16 H 0.000000 17 S 5.063227 0.000000 18 O 5.498752 1.406423 0.000000 19 O 4.528392 1.406127 2.628500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888531 0.7450955 0.6890663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0026550563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000494 -0.000081 0.000486 Rot= 1.000000 0.000008 0.000070 -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) = -0.129277487070E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.37D-09 Max=8.21D-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 0.000011605 -0.000010136 0.000036859 2 6 -0.000046112 -0.000014934 0.000059016 3 6 -0.000100583 -0.000012818 0.000101870 4 6 -0.000221895 -0.000017992 0.000167401 5 6 -0.000203517 -0.000034277 0.000156320 6 6 -0.000068557 0.000006046 0.000086454 7 1 0.000014695 0.000007266 0.000007599 8 1 -0.000033491 -0.000008152 0.000009395 9 1 -0.000029557 -0.000000777 0.000010032 10 1 -0.000002287 0.000002711 0.000007184 11 6 -0.000057169 -0.000012207 0.000045015 12 1 0.000010473 -0.000007892 0.000006824 13 1 -0.000010469 -0.000001465 0.000003433 14 6 -0.000053338 -0.000017129 0.000056120 15 1 -0.000008069 -0.000005444 0.000007031 16 1 -0.000000035 0.000000427 0.000004345 17 16 0.000319719 0.000024904 -0.000388562 18 8 0.000168682 -0.000003144 -0.000090374 19 8 0.000309904 0.000105012 -0.000285963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388562 RMS 0.000109150 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022299057 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72909 # 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 -1.499051 -1.548788 -0.133781 2 6 0 -1.742931 -0.095705 -0.157323 3 6 0 -1.112223 0.715605 0.917474 4 6 0 -0.294949 -0.003183 1.910735 5 6 0 -0.118369 -1.337711 1.863767 6 6 0 -0.737315 -2.133576 0.810487 7 1 0 -1.964634 -2.130434 -0.930471 8 1 0 0.156970 0.604952 2.694878 9 1 0 0.480462 -1.867058 2.603119 10 1 0 -0.557633 -3.207248 0.822739 11 6 0 -1.260784 2.047969 1.005050 12 1 0 -1.844416 2.633477 0.309206 13 1 0 -0.800918 2.648474 1.776364 14 6 0 -2.502685 0.444190 -1.124919 15 1 0 -2.717032 1.500298 -1.200501 16 1 0 -2.960650 -0.135618 -1.912873 17 16 0 1.974944 0.233814 -0.816891 18 8 0 2.097719 1.622596 -0.632145 19 8 0 1.551214 -0.659060 -1.817084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473595 0.000000 3 C 2.526311 1.487012 0.000000 4 C 2.831749 2.526277 1.473486 0.000000 5 C 2.437424 2.875167 2.469681 1.346979 0.000000 6 C 1.346797 2.469987 2.875732 2.438198 1.458045 7 H 1.090777 2.187929 3.498778 3.922436 3.441638 8 H 3.922030 3.497941 2.186838 1.090385 2.130844 9 H 3.392697 3.962475 3.471051 2.134172 1.088783 10 H 2.133469 3.470900 3.962994 3.393932 2.184459 11 C 3.780260 2.485742 1.343478 2.441378 3.674961 12 H 4.219817 2.770629 2.141105 3.452205 4.600678 13 H 4.664018 3.486697 2.137894 2.702840 4.045144 14 C 2.441638 1.343486 2.485643 3.780137 4.218101 15 H 3.452289 2.141103 2.770735 4.219802 4.919054 16 H 2.701571 2.136911 3.485989 4.662990 4.877150 17 S 3.963957 3.790278 3.573618 3.556477 3.746676 18 O 4.821079 4.234218 3.677999 3.851526 4.461395 19 O 3.595725 3.731429 4.057266 4.211309 4.098383 6 7 8 9 10 6 C 0.000000 7 H 2.130084 0.000000 8 H 3.442414 5.012654 0.000000 9 H 2.183471 4.305128 2.494775 0.000000 10 H 1.088672 2.492575 4.306789 2.458354 0.000000 11 C 4.218672 4.658401 2.635876 4.573095 5.305183 12 H 4.919528 4.924033 3.716436 5.560748 6.002799 13 H 4.879034 5.614193 2.436637 4.766077 5.937851 14 C 3.675215 2.637422 4.657302 5.304649 4.572701 15 H 4.600913 3.717692 4.922958 6.002548 5.560351 16 H 4.043729 2.436483 5.612429 5.935766 4.763714 17 S 3.950853 4.595960 3.971813 4.282944 4.576379 18 O 4.922137 5.538677 3.983866 5.025947 5.700436 19 O 3.783608 3.913082 4.888706 4.705738 4.231922 11 12 13 14 15 11 C 0.000000 12 H 1.080576 0.000000 13 H 1.080283 1.800463 0.000000 14 C 2.941291 2.698706 4.021483 0.000000 15 H 2.699084 2.079608 3.721765 1.080288 0.000000 16 H 4.021426 3.721760 5.101576 1.080176 1.800845 17 S 4.132864 4.649085 4.501218 4.493140 4.875016 18 O 3.760438 4.177134 3.905821 4.774431 4.849723 19 O 4.816615 5.185770 5.420810 4.257975 4.822958 16 17 18 19 16 H 0.000000 17 S 5.069294 0.000000 18 O 5.506239 1.406385 0.000000 19 O 4.543136 1.406114 2.628441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874579 0.7384565 0.6840420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6139941863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 0.000072 -0.000012 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) = -0.129870357151E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-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 0.000019687 -0.000008515 0.000032560 2 6 -0.000039422 -0.000013991 0.000054504 3 6 -0.000091626 -0.000011051 0.000096669 4 6 -0.000210825 -0.000015666 0.000157181 5 6 -0.000192234 -0.000033278 0.000144480 6 6 -0.000058004 0.000009628 0.000079749 7 1 0.000015913 0.000008390 0.000008666 8 1 -0.000033152 -0.000008721 0.000006987 9 1 -0.000028970 -0.000000475 0.000008010 10 1 -0.000001241 0.000003412 0.000006807 11 6 -0.000049971 -0.000011698 0.000040606 12 1 0.000011455 -0.000008578 0.000007541 13 1 -0.000009900 -0.000001438 0.000002713 14 6 -0.000049005 -0.000015760 0.000053108 15 1 -0.000007619 -0.000006039 0.000006835 16 1 0.000000284 0.000000725 0.000004317 17 16 0.000270746 0.000015093 -0.000359967 18 8 0.000162019 -0.000004602 -0.000087179 19 8 0.000291866 0.000102564 -0.000263588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359967 RMS 0.000100637 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026667174 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03419 # 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 -1.497957 -1.548909 -0.132297 2 6 0 -1.745806 -0.096471 -0.153641 3 6 0 -1.119217 0.714622 0.923727 4 6 0 -0.309804 -0.004983 1.922807 5 6 0 -0.131597 -1.339258 1.875255 6 6 0 -0.741302 -2.134082 0.815804 7 1 0 -1.956804 -2.129802 -0.933440 8 1 0 0.135472 0.602392 2.711322 9 1 0 0.461794 -1.869156 2.618581 10 1 0 -0.559227 -3.207374 0.826848 11 6 0 -1.264127 2.047589 1.008176 12 1 0 -1.841347 2.633820 0.307605 13 1 0 -0.807389 2.647911 1.781483 14 6 0 -2.506150 0.442936 -1.121047 15 1 0 -2.724159 1.498448 -1.194496 16 1 0 -2.961228 -0.136707 -1.910793 17 16 0 1.982152 0.234630 -0.825955 18 8 0 2.106657 1.622634 -0.636799 19 8 0 1.566458 -0.654750 -1.832608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473588 0.000000 3 C 2.526302 1.487013 0.000000 4 C 2.831760 2.526283 1.473480 0.000000 5 C 2.437449 2.875171 2.469661 1.346963 0.000000 6 C 1.346792 2.469962 2.875689 2.438178 1.458054 7 H 1.090783 2.187931 3.498767 3.922450 3.441672 8 H 3.922034 3.497946 2.186855 1.090381 2.130807 9 H 3.392714 3.962464 3.471028 2.134152 1.088778 10 H 2.133467 3.470886 3.962957 3.393913 2.184464 11 C 3.780232 2.485725 1.343477 2.441380 3.674940 12 H 4.219793 2.770625 2.141121 3.452215 4.600665 13 H 4.663983 3.486684 2.137893 2.702852 4.045121 14 C 2.441624 1.343487 2.485658 3.780161 4.218121 15 H 3.452278 2.141102 2.770756 4.219833 4.919077 16 H 2.701578 2.136926 3.486010 4.663034 4.877202 17 S 3.971565 3.802540 3.593086 3.586945 3.773804 18 O 4.827675 4.246202 3.696754 3.878145 4.482522 19 O 3.616796 3.755224 4.084778 4.248023 4.135238 6 7 8 9 10 6 C 0.000000 7 H 2.130098 0.000000 8 H 3.442385 5.012663 0.000000 9 H 2.183491 4.305160 2.494722 0.000000 10 H 1.088682 2.492589 4.306758 2.458377 0.000000 11 C 4.218617 4.658355 2.635940 4.573084 5.305130 12 H 4.919477 4.923984 3.716499 5.560743 6.002749 13 H 4.878972 5.614134 2.436747 4.766073 5.937784 14 C 3.675201 2.637415 4.657321 5.304647 4.572698 15 H 4.600902 3.717685 4.922989 6.002550 5.560353 16 H 4.043749 2.436496 5.612465 5.935797 4.763747 17 S 3.965271 4.595374 4.007219 4.313031 4.586694 18 O 4.932934 5.538996 4.017011 5.049324 5.707729 19 O 3.811596 3.923984 4.927010 4.744275 4.255247 11 12 13 14 15 11 C 0.000000 12 H 1.080578 0.000000 13 H 1.080277 1.800440 0.000000 14 C 2.941279 2.698700 4.021490 0.000000 15 H 2.699076 2.079600 3.721790 1.080291 0.000000 16 H 4.021403 3.721726 5.101570 1.080176 1.800837 17 S 4.145984 4.654054 4.517100 4.502813 4.886964 18 O 3.774747 4.183435 3.923130 4.785830 4.864486 19 O 4.835794 5.196955 5.440990 4.277543 4.842814 16 17 18 19 16 H 0.000000 17 S 5.074620 0.000000 18 O 5.513783 1.406355 0.000000 19 O 4.557897 1.406111 2.628355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861428 0.7319894 0.6791295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2325413944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 0.000074 -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) = -0.130421061543E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.88D-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 0.000026473 -0.000007102 0.000028962 2 6 -0.000033402 -0.000013236 0.000050258 3 6 -0.000083129 -0.000009406 0.000091704 4 6 -0.000200038 -0.000013523 0.000147039 5 6 -0.000181482 -0.000032513 0.000132842 6 6 -0.000048609 0.000012941 0.000073747 7 1 0.000016956 0.000009501 0.000009847 8 1 -0.000032791 -0.000009319 0.000004515 9 1 -0.000028400 -0.000000195 0.000005982 10 1 -0.000000333 0.000004109 0.000006520 11 6 -0.000043189 -0.000011428 0.000036382 12 1 0.000012390 -0.000009307 0.000008312 13 1 -0.000009345 -0.000001421 0.000002006 14 6 -0.000044885 -0.000014514 0.000050157 15 1 -0.000007131 -0.000006665 0.000006618 16 1 0.000000564 0.000001010 0.000004296 17 16 0.000226114 0.000006692 -0.000334097 18 8 0.000155419 -0.000006114 -0.000083848 19 8 0.000274817 0.000100489 -0.000241241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334097 RMS 0.000092836 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031748670 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33929 # 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 -1.496311 -1.548924 -0.131017 2 6 0 -1.748456 -0.097198 -0.150007 3 6 0 -1.126130 0.713667 0.930002 4 6 0 -0.324913 -0.006798 1.935046 5 6 0 -0.144942 -1.340798 1.886845 6 6 0 -0.744912 -2.134502 0.821000 7 1 0 -1.948055 -2.128998 -0.936785 8 1 0 0.113348 0.599765 2.728098 9 1 0 0.442771 -1.871286 2.634245 10 1 0 -0.560219 -3.207370 0.830736 11 6 0 -1.267192 2.047244 1.011237 12 1 0 -1.837716 2.634213 0.305814 13 1 0 -0.813690 2.647373 1.786589 14 6 0 -2.509561 0.441664 -1.117116 15 1 0 -2.731506 1.496515 -1.188276 16 1 0 -2.961649 -0.137805 -1.908706 17 16 0 1.988682 0.235389 -0.834856 18 8 0 2.115884 1.622561 -0.641609 19 8 0 1.581791 -0.650427 -1.848231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473582 0.000000 3 C 2.526284 1.487014 0.000000 4 C 2.831773 2.526280 1.473476 0.000000 5 C 2.437474 2.875163 2.469637 1.346948 0.000000 6 C 1.346788 2.469931 2.875635 2.438159 1.458066 7 H 1.090789 2.187937 3.498742 3.922465 3.441709 8 H 3.922041 3.497936 2.186877 1.090378 2.130776 9 H 3.392732 3.962438 3.471005 2.134135 1.088775 10 H 2.133467 3.470869 3.962908 3.393896 2.184471 11 C 3.780167 2.485706 1.343475 2.441393 3.674910 12 H 4.219717 2.770623 2.141136 3.452233 4.600637 13 H 4.663914 3.486670 2.137892 2.702882 4.045094 14 C 2.441620 1.343486 2.485670 3.780145 4.218101 15 H 3.452275 2.141101 2.770773 4.219808 4.919048 16 H 2.701602 2.136940 3.486029 4.663043 4.877217 17 S 3.977982 3.813901 3.611860 3.617145 3.800575 18 O 4.833940 4.258213 3.715738 3.905311 4.503988 19 O 3.637420 3.778965 4.112441 4.285203 4.172410 6 7 8 9 10 6 C 0.000000 7 H 2.130115 0.000000 8 H 3.442361 5.012674 0.000000 9 H 2.183514 4.305197 2.494678 0.000000 10 H 1.088693 2.492610 4.306733 2.458405 0.000000 11 C 4.218527 4.658257 2.636038 4.573073 5.305031 12 H 4.919379 4.923861 3.716597 5.560732 6.002636 13 H 4.878876 5.614025 2.436912 4.766077 5.937670 14 C 3.675175 2.637444 4.657287 5.304593 4.572692 15 H 4.600873 3.717712 4.922941 6.002481 5.560344 16 H 4.043763 2.436566 5.612448 5.935776 4.763784 17 S 3.978792 4.593323 4.042807 4.343108 4.596051 18 O 4.943572 5.538675 4.051073 5.073214 5.714680 19 O 3.839377 3.934046 4.966094 4.783352 4.278204 11 12 13 14 15 11 C 0.000000 12 H 1.080580 0.000000 13 H 1.080273 1.800416 0.000000 14 C 2.941302 2.698773 4.021522 0.000000 15 H 2.699144 2.079789 3.721871 1.080293 0.000000 16 H 4.021405 3.721749 5.101584 1.080178 1.800829 17 S 4.158317 4.657984 4.532432 4.511808 4.898523 18 O 3.789124 4.189512 3.940659 4.797434 4.879747 19 O 4.854966 5.207860 5.461295 4.297250 4.863068 16 17 18 19 16 H 0.000000 17 S 5.079194 0.000000 18 O 5.521392 1.406332 0.000000 19 O 4.572667 1.406115 2.628244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849174 0.7256952 0.6743294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8586556229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000457 -0.000073 0.000488 Rot= 1.000000 0.000005 0.000076 -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) = -0.130932329816E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.74D-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 0.000032111 -0.000005887 0.000025975 2 6 -0.000028004 -0.000012646 0.000046268 3 6 -0.000075093 -0.000007862 0.000087002 4 6 -0.000189616 -0.000011540 0.000137059 5 6 -0.000171308 -0.000031975 0.000121476 6 6 -0.000040295 0.000016010 0.000068405 7 1 0.000017846 0.000010599 0.000011122 8 1 -0.000032418 -0.000009942 0.000001995 9 1 -0.000027856 0.000000067 0.000003956 10 1 0.000000448 0.000004803 0.000006311 11 6 -0.000036867 -0.000011395 0.000032381 12 1 0.000013279 -0.000010081 0.000009135 13 1 -0.000008808 -0.000001412 0.000001319 14 6 -0.000040988 -0.000013369 0.000047286 15 1 -0.000006612 -0.000007315 0.000006385 16 1 0.000000813 0.000001282 0.000004279 17 16 0.000186085 -0.000000117 -0.000310886 18 8 0.000148815 -0.000007813 -0.000080437 19 8 0.000258468 0.000098594 -0.000219033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310886 RMS 0.000085728 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037576254 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64439 # 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 -1.494125 -1.548834 -0.129932 2 6 0 -1.750879 -0.097891 -0.146424 3 6 0 -1.132953 0.712734 0.936290 4 6 0 -0.340268 -0.008635 1.947428 5 6 0 -0.158400 -1.342338 1.898519 6 6 0 -0.748153 -2.134839 0.826078 7 1 0 -1.938412 -2.128019 -0.940479 8 1 0 0.090615 0.597061 2.745169 9 1 0 0.423396 -1.873457 2.650083 10 1 0 -0.560626 -3.207238 0.834416 11 6 0 -1.269960 2.046927 1.014228 12 1 0 -1.833501 2.634650 0.303834 13 1 0 -0.819792 2.646855 1.791671 14 6 0 -2.512911 0.440370 -1.113134 15 1 0 -2.739055 1.494492 -1.181859 16 1 0 -2.961911 -0.138915 -1.906617 17 16 0 1.994539 0.236108 -0.843604 18 8 0 2.125400 1.622389 -0.646566 19 8 0 1.597185 -0.646104 -1.863900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473578 0.000000 3 C 2.526255 1.487016 0.000000 4 C 2.831789 2.526264 1.473473 0.000000 5 C 2.437501 2.875140 2.469607 1.346934 0.000000 6 C 1.346785 2.469894 2.875568 2.438143 1.458080 7 H 1.090795 2.187946 3.498700 3.922482 3.441751 8 H 3.922050 3.497909 2.186902 1.090375 2.130750 9 H 3.392750 3.962394 3.470979 2.134120 1.088772 10 H 2.133469 3.470848 3.962842 3.393879 2.184480 11 C 3.780059 2.485687 1.343471 2.441418 3.674868 12 H 4.219582 2.770621 2.141152 3.452261 4.600589 13 H 4.663806 3.486656 2.137889 2.702930 4.045061 14 C 2.441628 1.343483 2.485680 3.780083 4.218035 15 H 3.452280 2.141098 2.770788 4.219717 4.918954 16 H 2.701644 2.136952 3.486046 4.663010 4.877188 17 S 3.983230 3.824366 3.629931 3.647065 3.826993 18 O 4.839889 4.270251 3.734939 3.933009 4.525793 19 O 3.657563 3.802604 4.140189 4.322767 4.209825 6 7 8 9 10 6 C 0.000000 7 H 2.130138 0.000000 8 H 3.442343 5.012685 0.000000 9 H 2.183540 4.305239 2.494644 0.000000 10 H 1.088703 2.492641 4.306714 2.458438 0.000000 11 C 4.218394 4.658098 2.636177 4.573061 5.304878 12 H 4.919222 4.923651 3.716733 5.560711 6.002448 13 H 4.878740 5.613855 2.437140 4.766090 5.937500 14 C 3.675135 2.637514 4.657188 5.304480 4.572681 15 H 4.600820 3.717779 4.922800 6.002330 5.560322 16 H 4.043768 2.436700 5.612370 5.935694 4.763826 17 S 3.991439 4.589834 4.078543 4.373169 4.604481 18 O 4.954064 5.537735 4.086014 5.097613 5.721305 19 O 3.866902 3.943251 5.005870 4.822886 4.300752 11 12 13 14 15 11 C 0.000000 12 H 1.080582 0.000000 13 H 1.080270 1.800393 0.000000 14 C 2.941363 2.698937 4.021581 0.000000 15 H 2.699300 2.080209 3.722014 1.080295 0.000000 16 H 4.021435 3.721837 5.101620 1.080180 1.800822 17 S 4.169839 4.660849 4.547179 4.520118 4.909669 18 O 3.803542 4.195335 3.958369 4.809239 4.895489 19 O 4.874069 5.218432 5.481656 4.317055 4.883678 16 17 18 19 16 H 0.000000 17 S 5.083014 0.000000 18 O 5.529074 1.406316 0.000000 19 O 4.587421 1.406126 2.628112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1837909 0.7195739 0.6696408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4926704278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 0.000077 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131406765104E-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-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 0.000036712 -0.000004859 0.000023542 2 6 -0.000023196 -0.000012200 0.000042521 3 6 -0.000067545 -0.000006420 0.000082586 4 6 -0.000179623 -0.000009712 0.000127293 5 6 -0.000161707 -0.000031644 0.000110433 6 6 -0.000032994 0.000018858 0.000063664 7 1 0.000018603 0.000011683 0.000012478 8 1 -0.000032032 -0.000010577 -0.000000535 9 1 -0.000027346 0.000000315 0.000001938 10 1 0.000001114 0.000005491 0.000006172 11 6 -0.000031017 -0.000011574 0.000028619 12 1 0.000014123 -0.000010896 0.000010007 13 1 -0.000008306 -0.000001412 0.000000665 14 6 -0.000037296 -0.000012310 0.000044496 15 1 -0.000006065 -0.000007986 0.000006139 16 1 0.000001032 0.000001547 0.000004270 17 16 0.000150832 -0.000005204 -0.000290105 18 8 0.000142152 -0.000009748 -0.000077003 19 8 0.000242558 0.000096649 -0.000197180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290105 RMS 0.000079269 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044142307 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94949 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 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 -0.927228 -1.379847 -0.532052 2 6 0 -1.466469 -0.000279 -0.374555 3 6 0 -0.823889 0.803560 0.698638 4 6 0 0.235076 0.102951 1.458063 5 6 0 0.168775 -1.283627 1.599892 6 6 0 -0.437649 -2.052398 0.597878 7 1 0 -1.226918 -1.935357 -1.423561 8 1 0 0.778422 0.701500 2.189867 9 1 0 0.688813 -1.777274 2.421568 10 1 0 -0.392000 -3.135333 0.621597 11 6 0 -1.166476 2.070303 0.975697 12 1 0 -1.931893 2.614088 0.443141 13 1 0 -0.695673 2.655205 1.751943 14 6 0 -2.453926 0.446432 -1.161796 15 1 0 -2.878972 1.437775 -1.078198 16 1 0 -2.906695 -0.144036 -1.945460 17 16 0 1.568200 0.124933 -0.414247 18 8 0 1.832570 1.513675 -0.615981 19 8 0 0.727916 -0.819663 -1.190911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489562 0.000000 3 C 2.508495 1.486879 0.000000 4 C 2.740475 2.502878 1.479522 0.000000 5 C 2.399098 2.866958 2.480724 1.395389 0.000000 6 C 1.403124 2.493049 2.883718 2.416197 1.400997 7 H 1.092334 2.214120 3.488241 3.820456 3.393226 8 H 3.827544 3.479696 2.191251 1.090423 2.158811 9 H 3.390193 3.952373 3.452167 2.160895 1.090540 10 H 2.167742 3.460543 3.963249 3.402849 2.168028 11 C 3.772808 2.490077 1.341180 2.463228 3.663517 12 H 4.232241 2.778517 2.137980 3.468663 4.576358 13 H 4.642403 3.488226 2.134123 2.732519 4.035441 14 C 2.462250 1.339541 2.499155 3.769930 4.183131 15 H 3.470818 2.135013 2.789757 4.232218 4.885383 16 H 2.728230 2.136038 3.496752 4.638501 4.829773 17 S 2.916403 3.037510 2.724177 2.298532 2.828283 18 O 3.999500 3.637856 3.047829 2.973851 3.937411 19 O 1.867460 2.480555 2.934851 2.848012 2.883832 6 7 8 9 10 6 C 0.000000 7 H 2.173214 0.000000 8 H 3.405468 4.902169 0.000000 9 H 2.161123 4.298840 2.491192 0.000000 10 H 1.084155 2.513901 4.307046 2.500475 0.000000 11 C 4.203641 4.669626 2.670291 4.509599 5.274830 12 H 4.902326 4.967798 3.748979 5.483277 5.954741 13 H 4.853862 5.607077 2.486302 4.691702 5.907642 14 C 3.661418 2.692023 4.663344 5.259484 4.501229 15 H 4.577183 3.771814 4.959726 5.942558 5.476098 16 H 4.025743 2.510550 5.603208 5.887790 4.675609 17 S 3.128674 3.616102 2.781652 3.526125 3.942675 18 O 4.398207 4.680649 3.105421 4.622254 5.300338 19 O 2.465349 2.262802 3.707580 3.737453 3.146701 11 12 13 14 15 11 C 0.000000 12 H 1.079436 0.000000 13 H 1.079965 1.800804 0.000000 14 C 2.977140 2.747194 4.057094 0.000000 15 H 2.747949 2.143629 3.776061 1.081857 0.000000 16 H 4.057686 3.776626 5.137622 1.080639 1.804172 17 S 3.632473 4.379687 4.027379 4.103620 4.684200 18 O 3.440574 4.062490 3.647214 4.450952 4.734769 19 O 4.078580 4.640620 4.770923 3.424612 4.256568 16 17 18 19 16 H 0.000000 17 S 4.737261 0.000000 18 O 5.193857 1.428003 0.000000 19 O 3.773090 1.483761 2.644858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2977748 1.1073693 0.9395500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8886008358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= 0.018473 0.004410 -0.014417 Rot= 0.999996 -0.000923 -0.002614 -0.000953 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907894773457E-02 A.U. after 19 cycles NFock= 18 Conv=0.49D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005349002 0.002577550 -0.003269836 2 6 0.000020646 0.000351098 -0.000218388 3 6 0.000023795 0.000193650 0.000050900 4 6 0.002867244 0.001038649 -0.003504062 5 6 -0.000261624 -0.001372122 -0.000540683 6 6 0.001050649 0.000018327 0.001278110 7 1 0.000170567 0.000031069 -0.000100631 8 1 0.000058401 -0.000025324 -0.000091934 9 1 -0.000280088 0.000107972 0.000123420 10 1 -0.000317686 0.000080873 0.000072448 11 6 -0.000117002 0.000008868 0.000180899 12 1 -0.000038080 -0.000007111 0.000047482 13 1 0.000011313 0.000006243 -0.000000143 14 6 -0.000153473 -0.000216994 0.000121739 15 1 -0.000085847 -0.000064909 0.000067788 16 1 0.000028447 -0.000001925 -0.000019910 17 16 -0.001611887 -0.000032547 0.004309315 18 8 -0.000642814 -0.000022879 -0.000081054 19 8 -0.006071564 -0.002670489 0.001574540 ------------------------------------------------------------------- Cartesian Forces: Max 0.006071564 RMS 0.001573951 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 = 0.000006420 at pt 43 Maximum DWI gradient std dev = 0.037533454 at pt 37 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903463 -1.369365 -0.545290 2 6 0 -1.466243 0.001384 -0.375190 3 6 0 -0.824015 0.804268 0.698893 4 6 0 0.247534 0.106168 1.442790 5 6 0 0.167692 -1.288227 1.597531 6 6 0 -0.433568 -2.051725 0.602332 7 1 0 -1.215577 -1.932518 -1.428817 8 1 0 0.781803 0.700387 2.184785 9 1 0 0.676263 -1.773568 2.431063 10 1 0 -0.408350 -3.134916 0.625706 11 6 0 -1.167068 2.070528 0.976406 12 1 0 -1.933780 2.613841 0.445554 13 1 0 -0.695014 2.655608 1.751673 14 6 0 -2.454789 0.445640 -1.161472 15 1 0 -2.883723 1.435309 -1.074573 16 1 0 -2.905338 -0.144083 -1.946994 17 16 0 1.565362 0.124500 -0.407407 18 8 0 1.830533 1.513866 -0.616275 19 8 0 0.708404 -0.827893 -1.185430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491512 0.000000 3 C 2.505790 1.486853 0.000000 4 C 2.730284 2.500613 1.479509 0.000000 5 C 2.397005 2.867833 2.483862 1.405225 0.000000 6 C 1.415433 2.497442 2.884175 2.413871 1.390994 7 H 1.093241 2.216515 3.488619 3.813536 3.389295 8 H 3.818023 3.477899 2.190278 1.090456 2.162541 9 H 3.393757 3.951688 3.449128 2.166541 1.090402 10 H 2.175669 3.457933 3.961730 3.406234 2.164838 11 C 3.770664 2.489513 1.340937 2.465223 3.667235 12 H 4.231933 2.777975 2.137829 3.470019 4.579232 13 H 4.638954 3.487585 2.133647 2.735590 4.040032 14 C 2.465875 1.338965 2.499799 3.768285 4.182798 15 H 3.473870 2.134134 2.790302 4.231844 4.885583 16 H 2.733788 2.136053 3.497426 4.636147 4.828688 17 S 2.888899 3.034275 2.719394 2.271615 2.822952 18 O 3.974015 3.635170 3.046280 2.954191 3.939251 19 O 1.816889 2.464402 2.926248 2.827085 2.872133 6 7 8 9 10 6 C 0.000000 7 H 2.179751 0.000000 8 H 3.399324 4.896920 0.000000 9 H 2.157163 4.301510 2.488422 0.000000 10 H 1.083737 2.513651 4.307753 2.507781 0.000000 11 C 4.203679 4.670313 2.671248 4.504550 5.272123 12 H 4.903337 4.969755 3.749749 5.477584 5.950428 13 H 4.852661 5.606907 2.488265 4.686104 5.905941 14 C 3.665128 2.694950 4.662387 5.256869 4.494696 15 H 4.579811 3.774978 4.959798 5.938002 5.468581 16 H 4.030856 2.514418 5.601761 5.886464 4.668920 17 S 3.122699 3.606691 2.768586 3.528466 3.947994 18 O 4.395974 4.670821 3.099600 4.628804 5.307192 19 O 2.449073 2.231845 3.701267 3.738229 3.138424 11 12 13 14 15 11 C 0.000000 12 H 1.079277 0.000000 13 H 1.079905 1.800620 0.000000 14 C 2.978088 2.748651 4.057978 0.000000 15 H 2.748985 2.145254 3.777200 1.082119 0.000000 16 H 4.058614 3.778142 5.138477 1.080653 1.804457 17 S 3.628793 4.378168 4.022118 4.102848 4.685903 18 O 3.439785 4.062939 3.645427 4.449982 4.737132 19 O 4.073300 4.635383 4.767697 3.410022 4.247087 16 17 18 19 16 H 0.000000 17 S 4.735992 0.000000 18 O 5.191154 1.429783 0.000000 19 O 3.755889 1.498916 2.658373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2995058 1.1124431 0.9420726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1663158442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000200 0.000030 0.000090 Rot= 1.000000 0.000020 0.000043 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) = 0.754858538448E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-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=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-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 0.012114248 0.005482497 -0.006912226 2 6 0.000029433 0.000799496 -0.000349060 3 6 -0.000117039 0.000388742 0.000134469 4 6 0.006396481 0.001870338 -0.007838647 5 6 -0.000409707 -0.002487026 -0.000959061 6 6 0.002049120 0.000092377 0.002279749 7 1 0.000438251 0.000118042 -0.000188021 8 1 0.000146762 -0.000057647 -0.000226915 9 1 -0.000599662 0.000212893 0.000353404 10 1 -0.000725937 0.000101381 0.000169603 11 6 -0.000275254 0.000076216 0.000377408 12 1 -0.000087632 -0.000009692 0.000098085 13 1 0.000031279 0.000022374 -0.000008789 14 6 -0.000401240 -0.000409665 0.000203416 15 1 -0.000197388 -0.000120232 0.000147619 16 1 0.000064486 0.000000586 -0.000057534 17 16 -0.003598848 -0.000309143 0.009624469 18 8 -0.001399330 0.000121608 -0.000196066 19 8 -0.013458023 -0.005893145 0.003348097 ------------------------------------------------------------------- Cartesian Forces: Max 0.013458023 RMS 0.003466449 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 = 0.000004249 at pt 70 Maximum DWI gradient std dev = 0.011248134 at pt 14 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61012 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879856 -1.358798 -0.558534 2 6 0 -1.466239 0.002937 -0.375713 3 6 0 -0.824360 0.804947 0.699200 4 6 0 0.259942 0.109573 1.427519 5 6 0 0.166799 -1.292906 1.595516 6 6 0 -0.429590 -2.051293 0.606779 7 1 0 -1.205802 -1.929928 -1.433246 8 1 0 0.785093 0.699321 2.179757 9 1 0 0.663173 -1.769482 2.440963 10 1 0 -0.425374 -3.134344 0.629774 11 6 0 -1.167632 2.070747 0.977114 12 1 0 -1.935616 2.613621 0.447842 13 1 0 -0.694291 2.656089 1.751347 14 6 0 -2.455624 0.444897 -1.161137 15 1 0 -2.888271 1.432927 -1.071239 16 1 0 -2.903950 -0.144101 -1.948481 17 16 0 1.562806 0.124240 -0.400341 18 8 0 1.828528 1.514215 -0.616577 19 8 0 0.688830 -0.836554 -1.180829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493851 0.000000 3 C 2.503351 1.486830 0.000000 4 C 2.720232 2.498543 1.479765 0.000000 5 C 2.395781 2.869106 2.487321 1.415572 0.000000 6 C 1.428371 2.501958 2.884873 2.412138 1.381460 7 H 1.094326 2.218596 3.488891 3.806828 3.385739 8 H 3.808695 3.476187 2.189417 1.090619 2.166240 9 H 3.398027 3.950889 3.445893 2.172674 1.090088 10 H 2.184306 3.454987 3.960053 3.410140 2.161995 11 C 3.768661 2.489004 1.340642 2.467191 3.671142 12 H 4.231730 2.777450 2.137610 3.471383 4.582386 13 H 4.635656 3.487048 2.133228 2.738644 4.044789 14 C 2.469714 1.338320 2.500302 3.766680 4.182846 15 H 3.477114 2.133261 2.790795 4.231583 4.886225 16 H 2.739415 2.135939 3.497943 4.633782 4.827958 17 S 2.861997 3.031573 2.714943 2.244714 2.817904 18 O 3.948788 3.632832 3.045020 2.934589 3.941399 19 O 1.766569 2.448935 2.918695 2.807593 2.861619 6 7 8 9 10 6 C 0.000000 7 H 2.186078 0.000000 8 H 3.393464 4.891872 0.000000 9 H 2.153550 4.304452 2.485575 0.000000 10 H 1.083304 2.513113 4.308674 2.515589 0.000000 11 C 4.203934 4.670834 2.672133 4.499117 5.269209 12 H 4.904569 4.971414 3.750511 5.471547 5.945842 13 H 4.851757 5.606677 2.490191 4.680167 5.904182 14 C 3.668965 2.697386 4.661390 5.254093 4.487788 15 H 4.582646 3.777637 4.959915 5.933274 5.460702 16 H 4.035987 2.517608 5.600246 5.885019 4.661791 17 S 3.117191 3.598846 2.755442 3.531080 3.953779 18 O 4.394149 4.662213 3.093912 4.635652 5.314374 19 O 2.433515 2.202002 3.696176 3.740105 3.130427 11 12 13 14 15 11 C 0.000000 12 H 1.079186 0.000000 13 H 1.079868 1.800505 0.000000 14 C 2.978998 2.750016 4.058845 0.000000 15 H 2.750120 2.146904 3.778447 1.082344 0.000000 16 H 4.059490 3.779559 5.139299 1.080660 1.804666 17 S 3.625129 4.376688 4.016778 4.102367 4.687734 18 O 3.438975 4.063307 3.643563 4.449038 4.739358 19 O 4.068853 4.630767 4.765421 3.395599 4.237712 16 17 18 19 16 H 0.000000 17 S 4.735046 0.000000 18 O 5.188481 1.431572 0.000000 19 O 3.738563 1.515296 2.672716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3010047 1.1172125 0.9443855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4238034080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000227 0.000034 0.000099 Rot= 1.000000 0.000025 0.000044 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) = 0.484115502320E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-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=1.38D-02 Max=9.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.89D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018842038 0.008389688 -0.010464602 2 6 -0.000053672 0.001202136 -0.000430167 3 6 -0.000354517 0.000572810 0.000214093 4 6 0.009974521 0.002686653 -0.012252838 5 6 -0.000444893 -0.003515623 -0.001211865 6 6 0.002944261 0.000105712 0.003177792 7 1 0.000614411 0.000181007 -0.000244836 8 1 0.000238485 -0.000080042 -0.000359937 9 1 -0.000947691 0.000336833 0.000618314 10 1 -0.001178851 0.000126464 0.000264788 11 6 -0.000426991 0.000140630 0.000594770 12 1 -0.000137166 -0.000014327 0.000150404 13 1 0.000055019 0.000041337 -0.000020470 14 6 -0.000663986 -0.000590179 0.000300958 15 1 -0.000304141 -0.000178593 0.000218452 16 1 0.000102608 0.000003433 -0.000094039 17 16 -0.005229910 -0.000403834 0.015451142 18 8 -0.002178420 0.000395316 -0.000345430 19 8 -0.020851102 -0.009399420 0.004433473 ------------------------------------------------------------------- Cartesian Forces: Max 0.020851102 RMS 0.005373667 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 = 0.000004329 at pt 26 Maximum DWI gradient std dev = 0.006972013 at pt 25 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.91519 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856320 -1.348293 -0.571589 2 6 0 -1.466336 0.004424 -0.376193 3 6 0 -0.824856 0.805633 0.699457 4 6 0 0.272485 0.112937 1.412091 5 6 0 0.166177 -1.297309 1.593897 6 6 0 -0.425884 -2.051008 0.610865 7 1 0 -1.197200 -1.927411 -1.436957 8 1 0 0.788782 0.698350 2.174308 9 1 0 0.649362 -1.764878 2.451333 10 1 0 -0.443281 -3.133493 0.633794 11 6 0 -1.168174 2.070943 0.977880 12 1 0 -1.937602 2.613327 0.450217 13 1 0 -0.693439 2.656684 1.750943 14 6 0 -2.456478 0.444155 -1.160760 15 1 0 -2.892889 1.430444 -1.067994 16 1 0 -2.902438 -0.144109 -1.949985 17 16 0 1.560412 0.124054 -0.392937 18 8 0 1.826453 1.514659 -0.616929 19 8 0 0.669293 -0.845466 -1.177013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496710 0.000000 3 C 2.501188 1.486760 0.000000 4 C 2.710052 2.496645 1.480483 0.000000 5 C 2.395294 2.870691 2.490890 1.425885 0.000000 6 C 1.441278 2.506317 2.885727 2.410879 1.372935 7 H 1.095646 2.220280 3.488902 3.800010 3.382589 8 H 3.799350 3.474500 2.188726 1.090984 2.169601 9 H 3.402746 3.949875 3.442370 2.179048 1.089626 10 H 2.193283 3.451556 3.958108 3.414289 2.159816 11 C 3.766866 2.488558 1.340298 2.469378 3.674928 12 H 4.231747 2.776944 2.137307 3.472987 4.585517 13 H 4.632550 3.486626 2.132905 2.741985 4.049403 14 C 2.473963 1.337643 2.500653 3.765170 4.183199 15 H 3.480720 2.132411 2.791242 4.231576 4.887145 16 H 2.745292 2.135713 3.498271 4.631389 4.827563 17 S 2.835545 3.029158 2.710605 2.217432 2.812769 18 O 3.923751 3.630596 3.043851 2.914886 3.943530 19 O 1.716644 2.434037 2.912000 2.789166 2.852232 6 7 8 9 10 6 C 0.000000 7 H 2.191753 0.000000 8 H 3.388028 4.886716 0.000000 9 H 2.150661 4.307553 2.482675 0.000000 10 H 1.082868 2.512178 4.309778 2.523969 0.000000 11 C 4.204304 4.671094 2.673037 4.493109 5.265930 12 H 4.905825 4.972718 3.751373 5.464936 5.940760 13 H 4.851157 5.606284 2.492246 4.673743 5.902266 14 C 3.672575 2.699332 4.660366 5.251027 4.480285 15 H 4.585323 3.779774 4.960160 5.928177 5.452172 16 H 4.040734 2.520158 5.598628 5.883347 4.654007 17 S 3.111893 3.592062 2.741528 3.533829 3.959870 18 O 4.392548 4.654329 3.087738 4.642751 5.321777 19 O 2.418522 2.173011 3.691747 3.743075 3.122805 11 12 13 14 15 11 C 0.000000 12 H 1.079180 0.000000 13 H 1.079857 1.800475 0.000000 14 C 2.979925 2.751324 4.059754 0.000000 15 H 2.751451 2.148662 3.779900 1.082510 0.000000 16 H 4.060360 3.780916 5.140135 1.080653 1.804776 17 S 3.621422 4.375328 4.011269 4.102124 4.689802 18 O 3.438119 4.063740 3.641551 4.448060 4.741597 19 O 4.065131 4.626772 4.763928 3.381395 4.228568 16 17 18 19 16 H 0.000000 17 S 4.734272 0.000000 18 O 5.185650 1.433434 0.000000 19 O 3.721108 1.532591 2.687546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3024024 1.1217603 0.9465579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6703633399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000252 0.000041 0.000106 Rot= 1.000000 0.000031 0.000043 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) = 0.107039098498E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-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=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024135962 0.010633982 -0.013144540 2 6 -0.000101050 0.001497181 -0.000511076 3 6 -0.000570501 0.000740360 0.000189412 4 6 0.013065696 0.003282107 -0.016024125 5 6 -0.000298382 -0.004068813 -0.001207258 6 6 0.003467637 0.000082800 0.003602608 7 1 0.000707324 0.000232994 -0.000264924 8 1 0.000357958 -0.000087831 -0.000516187 9 1 -0.001272453 0.000471374 0.000859011 10 1 -0.001598120 0.000173405 0.000336356 11 6 -0.000542347 0.000170673 0.000850273 12 1 -0.000193931 -0.000029242 0.000212623 13 1 0.000083806 0.000062207 -0.000035601 14 6 -0.000912753 -0.000775336 0.000425195 15 1 -0.000409602 -0.000239718 0.000282641 16 1 0.000144227 0.000003273 -0.000127794 17 16 -0.006459026 -0.000456223 0.020969139 18 8 -0.002957126 0.000606210 -0.000540405 19 8 -0.026647320 -0.012299403 0.004644656 ------------------------------------------------------------------- Cartesian Forces: Max 0.026647320 RMS 0.006928917 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 = 0.000008481 at pt 27 Maximum DWI gradient std dev = 0.005790240 at pt 25 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22027 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832944 -1.337973 -0.584303 2 6 0 -1.466425 0.005868 -0.376686 3 6 0 -0.825416 0.806353 0.699581 4 6 0 0.285371 0.116143 1.396299 5 6 0 0.165865 -1.301205 1.592650 6 6 0 -0.422538 -2.050774 0.614393 7 1 0 -1.189495 -1.924837 -1.440077 8 1 0 0.793339 0.697546 2.167951 9 1 0 0.634653 -1.759577 2.462215 10 1 0 -0.462263 -3.132202 0.637754 11 6 0 -1.168704 2.071101 0.978769 12 1 0 -1.939935 2.612850 0.452929 13 1 0 -0.692387 2.657411 1.750441 14 6 0 -2.457393 0.443360 -1.160314 15 1 0 -2.897846 1.427688 -1.064636 16 1 0 -2.900713 -0.144140 -1.951565 17 16 0 1.558070 0.123873 -0.385040 18 8 0 1.824201 1.515109 -0.617369 19 8 0 0.649951 -0.854466 -1.173997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500104 0.000000 3 C 2.499310 1.486614 0.000000 4 C 2.699605 2.494879 1.481774 0.000000 5 C 2.395433 2.872472 2.494396 1.435866 0.000000 6 C 1.453750 2.510321 2.886649 2.409987 1.365671 7 H 1.097218 2.221511 3.488566 3.792869 3.379845 8 H 3.789860 3.472770 2.188223 1.091563 2.172487 9 H 3.407766 3.948505 3.438413 2.185522 1.089042 10 H 2.202291 3.447450 3.955745 3.418493 2.158453 11 C 3.765331 2.488189 1.339917 2.471947 3.678365 12 H 4.232054 2.776478 2.136918 3.474979 4.588375 13 H 4.629674 3.486328 2.132702 2.745810 4.053657 14 C 2.478663 1.336970 2.500864 3.763787 4.183754 15 H 3.484742 2.131622 2.791681 4.231928 4.888185 16 H 2.751420 2.135398 3.498409 4.628938 4.827438 17 S 2.809563 3.026807 2.706139 2.189289 2.807194 18 O 3.898922 3.628217 3.042559 2.894816 3.945363 19 O 1.667481 2.419695 2.906084 2.771538 2.843986 6 7 8 9 10 6 C 0.000000 7 H 2.196572 0.000000 8 H 3.383070 4.881229 0.000000 9 H 2.148697 4.310767 2.479764 0.000000 10 H 1.082410 2.510773 4.311034 2.532979 0.000000 11 C 4.204685 4.671056 2.674027 4.486291 5.262101 12 H 4.906929 4.973654 3.752396 5.457459 5.934922 13 H 4.850817 5.605669 2.494548 4.666632 5.900055 14 C 3.675720 2.700776 4.659315 5.247514 4.471938 15 H 4.587590 3.781381 4.960602 5.922490 5.442682 16 H 4.044841 2.522057 5.596862 5.881319 4.645334 17 S 3.106567 3.586004 2.726110 3.536516 3.966090 18 O 4.390967 4.646767 3.080437 4.649993 5.329235 19 O 2.404106 2.144773 3.687536 3.747199 3.115693 11 12 13 14 15 11 C 0.000000 12 H 1.079258 0.000000 13 H 1.079868 1.800527 0.000000 14 C 2.980929 2.752635 4.060758 0.000000 15 H 2.753074 2.150629 3.781656 1.082615 0.000000 16 H 4.061281 3.782284 5.141034 1.080632 1.804797 17 S 3.617591 4.374156 4.005453 4.102080 4.692225 18 O 3.437189 4.064394 3.639313 4.446964 4.743988 19 O 4.062124 4.623492 4.763139 3.367510 4.219840 16 17 18 19 16 H 0.000000 17 S 4.733558 0.000000 18 O 5.182470 1.435389 0.000000 19 O 3.703564 1.550574 2.702515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3038198 1.1261531 0.9486469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9131209673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 0.000041 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) = -0.345463167400E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-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=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.77D-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 0.026962019 0.011745478 -0.014406594 2 6 -0.000040267 0.001659369 -0.000609050 3 6 -0.000659608 0.000878978 0.000023502 4 6 0.015322785 0.003499364 -0.018725981 5 6 -0.000006190 -0.003954341 -0.001027008 6 6 0.003514276 0.000123009 0.003438054 7 1 0.000720517 0.000270323 -0.000254054 8 1 0.000509188 -0.000076643 -0.000694210 9 1 -0.001531393 0.000605968 0.001032520 10 1 -0.001923329 0.000243093 0.000376272 11 6 -0.000612045 0.000146785 0.001142599 12 1 -0.000259728 -0.000057581 0.000289503 13 1 0.000117080 0.000081891 -0.000052875 14 6 -0.001134011 -0.000972755 0.000569980 15 1 -0.000510596 -0.000302840 0.000341585 16 1 0.000186530 -0.000001251 -0.000156896 17 16 -0.007298002 -0.000605772 0.025560629 18 8 -0.003716363 0.000633263 -0.000781825 19 8 -0.029640863 -0.013916339 0.003933847 ------------------------------------------------------------------- Cartesian Forces: Max 0.029640863 RMS 0.007879497 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 = 0.000010608 at pt 28 Maximum DWI gradient std dev = 0.004919128 at pt 25 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52535 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810013 -1.327977 -0.596537 2 6 0 -1.466412 0.007290 -0.377239 3 6 0 -0.825938 0.807131 0.699496 4 6 0 0.298858 0.119145 1.379837 5 6 0 0.165863 -1.304446 1.591685 6 6 0 -0.419595 -2.050475 0.617297 7 1 0 -1.182580 -1.922165 -1.442708 8 1 0 0.799223 0.696991 2.160196 9 1 0 0.618808 -1.753338 2.473657 10 1 0 -0.482575 -3.130286 0.641702 11 6 0 -1.169234 2.071193 0.979855 12 1 0 -1.942828 2.612068 0.456282 13 1 0 -0.691050 2.658276 1.749815 14 6 0 -2.458413 0.442448 -1.159768 15 1 0 -2.903415 1.424479 -1.060958 16 1 0 -2.898697 -0.144235 -1.953283 17 16 0 1.555690 0.123634 -0.376430 18 8 0 1.821634 1.515471 -0.617944 19 8 0 0.631086 -0.863377 -1.171916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503958 0.000000 3 C 2.497727 1.486375 0.000000 4 C 2.688831 2.493192 1.483697 0.000000 5 C 2.396081 2.874306 2.497685 1.445399 0.000000 6 C 1.465545 2.513827 2.887522 2.409334 1.359689 7 H 1.099032 2.222292 3.487878 3.785283 3.377487 8 H 3.780173 3.470931 2.187904 1.092351 2.174878 9 H 3.412998 3.946589 3.433795 2.192032 1.088365 10 H 2.211057 3.442465 3.952783 3.422614 2.157924 11 C 3.764094 2.487913 1.339516 2.475029 3.681271 12 H 4.232688 2.776076 2.136444 3.477467 4.590730 13 H 4.627065 3.486154 2.132628 2.750270 4.057397 14 C 2.483718 1.336331 2.500966 3.762534 4.184371 15 H 3.489130 2.130932 2.792172 4.232721 4.889173 16 H 2.757644 2.135020 3.498379 4.626382 4.827464 17 S 2.784272 3.024341 2.701284 2.159657 2.800804 18 O 3.874432 3.625438 3.040893 2.873969 3.946640 19 O 1.619777 2.406049 2.900982 2.754481 2.836981 6 7 8 9 10 6 C 0.000000 7 H 2.200507 0.000000 8 H 3.378553 4.875288 0.000000 9 H 2.147707 4.314095 2.476877 0.000000 10 H 1.081922 2.508850 4.312410 2.542655 0.000000 11 C 4.204943 4.670749 2.675155 4.478345 5.257493 12 H 4.907695 4.974275 3.753623 5.448721 5.928014 13 H 4.850631 5.604841 2.497191 4.658542 5.897358 14 C 3.678234 2.701703 4.658234 5.243334 4.462473 15 H 4.589249 3.782464 4.961310 5.915918 5.431888 16 H 4.048157 2.523248 5.594906 5.878763 4.635525 17 S 3.100967 3.580554 2.708403 3.538894 3.972293 18 O 4.389180 4.639276 3.071367 4.657242 5.336586 19 O 2.390484 2.117485 3.683203 3.752650 3.109393 11 12 13 14 15 11 C 0.000000 12 H 1.079409 0.000000 13 H 1.079891 1.800642 0.000000 14 C 2.982077 2.754033 4.061913 0.000000 15 H 2.755094 2.152931 3.783815 1.082670 0.000000 16 H 4.062322 3.783767 5.142052 1.080607 1.804752 17 S 3.613544 4.373252 3.999145 4.102229 4.695145 18 O 3.436143 4.065423 3.636738 4.445645 4.746644 19 O 4.059922 4.621123 4.763044 3.354151 4.211804 16 17 18 19 16 H 0.000000 17 S 4.732840 0.000000 18 O 5.178733 1.437451 0.000000 19 O 3.686063 1.569038 2.717206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3053803 1.1304408 0.9506963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1571617876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 0.000037 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) = -0.831653424916E-02 A.U. after 16 cycles NFock= 15 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=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026754996 0.011540083 -0.014099351 2 6 0.000129953 0.001690706 -0.000715696 3 6 -0.000550391 0.000976647 -0.000268744 4 6 0.016592867 0.003349564 -0.020211263 5 6 0.000337593 -0.003235462 -0.000825341 6 6 0.003131603 0.000290423 0.002838396 7 1 0.000656004 0.000283253 -0.000219815 8 1 0.000676941 -0.000046974 -0.000875839 9 1 -0.001697324 0.000731176 0.001113000 10 1 -0.002117753 0.000329565 0.000389187 11 6 -0.000637780 0.000057529 0.001460114 12 1 -0.000331748 -0.000098331 0.000381482 13 1 0.000153054 0.000096027 -0.000069567 14 6 -0.001321943 -0.001181101 0.000721600 15 1 -0.000599094 -0.000363997 0.000393208 16 1 0.000223133 -0.000010834 -0.000178060 17 16 -0.007707908 -0.000897177 0.028892514 18 8 -0.004446010 0.000428241 -0.001058064 19 8 -0.029246194 -0.013939338 0.002332240 ------------------------------------------------------------------- Cartesian Forces: Max 0.029246194 RMS 0.008128713 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 = 0.000011148 at pt 19 Maximum DWI gradient std dev = 0.004632663 at pt 71 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83039 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788090 -1.318505 -0.608122 2 6 0 -1.466225 0.008715 -0.377895 3 6 0 -0.826284 0.807996 0.699111 4 6 0 0.313278 0.121948 1.362288 5 6 0 0.166162 -1.306902 1.590855 6 6 0 -0.417096 -2.049970 0.619598 7 1 0 -1.176555 -1.919455 -1.444914 8 1 0 0.806935 0.696789 2.150500 9 1 0 0.601514 -1.745811 2.485702 10 1 0 -0.504554 -3.127522 0.645784 11 6 0 -1.169777 2.071174 0.981244 12 1 0 -1.946557 2.610816 0.460692 13 1 0 -0.689301 2.659270 1.749038 14 6 0 -2.459602 0.441339 -1.159081 15 1 0 -2.909893 1.420612 -1.056744 16 1 0 -2.896325 -0.144457 -1.955187 17 16 0 1.553208 0.123273 -0.366792 18 8 0 1.818554 1.515637 -0.618716 19 8 0 0.613171 -0.871969 -1.171070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508107 0.000000 3 C 2.496462 1.486040 0.000000 4 C 2.677767 2.491523 1.486293 0.000000 5 C 2.397130 2.876024 2.500590 1.454476 0.000000 6 C 1.476473 2.516713 2.888204 2.408789 1.354872 7 H 1.101030 2.222673 3.486907 3.777210 3.375500 8 H 3.770346 3.468930 2.187761 1.093351 2.176826 9 H 3.418383 3.943868 3.428184 2.198560 1.087623 10 H 2.219282 3.436381 3.949006 3.426555 2.158164 11 C 3.763202 2.487745 1.339106 2.478735 3.683444 12 H 4.233672 2.775766 2.135888 3.480545 4.592316 13 H 4.624788 3.486100 2.132681 2.755493 4.060464 14 C 2.488887 1.335744 2.501008 3.761406 4.184869 15 H 3.493719 2.130368 2.792803 4.234038 4.889911 16 H 2.763626 2.134596 3.498219 4.623653 4.827476 17 S 2.760189 3.021626 2.695734 2.127709 2.793149 18 O 3.850593 3.621958 3.038518 2.851771 3.947066 19 O 1.574750 2.393453 2.896876 2.737830 2.831468 6 7 8 9 10 6 C 0.000000 7 H 2.203638 0.000000 8 H 3.374403 4.868877 0.000000 9 H 2.147656 4.317572 2.474035 0.000000 10 H 1.081412 2.506398 4.313875 2.553000 0.000000 11 C 4.204895 4.670268 2.676468 4.468807 5.251808 12 H 4.907894 4.974695 3.755086 5.438156 5.919641 13 H 4.850430 5.603880 2.500245 4.649045 5.893917 14 C 3.679966 2.702083 4.657128 5.238177 4.451574 15 H 4.590108 3.783012 4.962372 5.908057 5.419389 16 H 4.050565 2.523609 5.592718 5.875433 4.624316 17 S 3.094843 3.575849 2.687490 3.540610 3.978362 18 O 4.386924 4.631753 3.059811 4.664294 5.343661 19 O 2.378157 2.091731 3.678501 3.759750 3.104479 11 12 13 14 15 11 C 0.000000 12 H 1.079618 0.000000 13 H 1.079918 1.800799 0.000000 14 C 2.983455 2.755633 4.063292 0.000000 15 H 2.757649 2.155740 3.786518 1.082687 0.000000 16 H 4.063571 3.785507 5.143260 1.080587 1.804667 17 S 3.609178 4.372752 3.992101 4.102625 4.698765 18 O 3.434911 4.067014 3.633662 4.443954 4.749643 19 O 4.058749 4.620027 4.763730 3.341684 4.204876 16 17 18 19 16 H 0.000000 17 S 4.732127 0.000000 18 O 5.174181 1.439635 0.000000 19 O 3.668880 1.587778 2.731063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072186 1.1346474 0.9527364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4048365367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000337 0.000076 0.000117 Rot= 1.000000 0.000048 0.000031 0.000055 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) = -0.130812183720E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-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 0.023466916 0.010070923 -0.012384076 2 6 0.000357548 0.001609826 -0.000810125 3 6 -0.000212556 0.001029326 -0.000653580 4 6 0.016822092 0.002945062 -0.020458812 5 6 0.000639301 -0.002093802 -0.000735842 6 6 0.002419113 0.000591001 0.002057227 7 1 0.000518714 0.000261987 -0.000170312 8 1 0.000833969 -0.000002668 -0.001031303 9 1 -0.001751657 0.000837339 0.001087259 10 1 -0.002160670 0.000421192 0.000387985 11 6 -0.000623936 -0.000104068 0.001788446 12 1 -0.000403852 -0.000148540 0.000485606 13 1 0.000189061 0.000100188 -0.000082397 14 6 -0.001476424 -0.001387440 0.000866082 15 1 -0.000663445 -0.000416238 0.000430943 16 1 0.000245327 -0.000025909 -0.000186266 17 16 -0.007575279 -0.001317323 0.030785521 18 8 -0.005138421 0.000004294 -0.001352655 19 8 -0.025485799 -0.012375149 -0.000023700 ------------------------------------------------------------------- Cartesian Forces: Max 0.030785521 RMS 0.007718794 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= -0.0008689031 Current lowest Hessian eigenvalue = 0.0001211576 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010576 at pt 19 Maximum DWI gradient std dev = 0.005029141 at pt 36 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 = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13532 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768152 -1.309907 -0.618803 2 6 0 -1.465801 0.010167 -0.378700 3 6 0 -0.826245 0.808989 0.698283 4 6 0 0.328987 0.124598 1.343185 5 6 0 0.166746 -1.308378 1.589952 6 6 0 -0.415151 -2.049074 0.621360 7 1 0 -1.171765 -1.916884 -1.446712 8 1 0 0.817045 0.697095 2.138270 9 1 0 0.582492 -1.736505 2.498297 10 1 0 -0.528523 -3.123634 0.650300 11 6 0 -1.170347 2.070959 0.983096 12 1 0 -1.951511 2.608848 0.466777 13 1 0 -0.686955 2.660358 1.748094 14 6 0 -2.461054 0.439924 -1.158191 15 1 0 -2.917611 1.415842 -1.051774 16 1 0 -2.893576 -0.144911 -1.957288 17 16 0 1.550623 0.122699 -0.355707 18 8 0 1.814660 1.515458 -0.619786 19 8 0 0.597009 -0.879885 -1.171989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512269 0.000000 3 C 2.495558 1.485611 0.000000 4 C 2.666630 2.489828 1.489580 0.000000 5 C 2.398465 2.877388 2.502868 1.463091 0.000000 6 C 1.486264 2.518821 2.888501 2.408240 1.351076 7 H 1.103068 2.222753 3.485796 3.768744 3.373903 8 H 3.760632 3.466755 2.187803 1.094584 2.178408 9 H 3.423819 3.939984 3.421129 2.205051 1.086843 10 H 2.226578 3.428999 3.944168 3.430222 2.159050 11 C 3.762724 2.487699 1.338691 2.483140 3.684563 12 H 4.235028 2.775589 2.135255 3.484288 4.592733 13 H 4.622964 3.486168 2.132855 2.761552 4.062595 14 C 2.493745 1.335225 2.501061 3.760404 4.184995 15 H 3.498192 2.129955 2.793704 4.235982 4.890128 16 H 2.768787 2.134134 3.497976 4.620678 4.827228 17 S 2.738302 3.018610 2.689124 2.092518 2.783646 18 O 3.828003 3.617381 3.034927 2.827538 3.946215 19 O 1.534470 2.382579 2.894108 2.721565 2.827905 6 7 8 9 10 6 C 0.000000 7 H 2.206096 0.000000 8 H 3.370573 4.862134 0.000000 9 H 2.148460 4.321232 2.471243 0.000000 10 H 1.080911 2.503490 4.315388 2.563898 0.000000 11 C 4.204265 4.669782 2.677994 4.457023 5.244662 12 H 4.907193 4.975108 3.756805 5.424973 5.909308 13 H 4.849965 5.602943 2.503728 4.637531 5.889381 14 C 3.680711 2.701862 4.656041 5.231626 4.438948 15 H 4.589916 3.782992 4.963933 5.898391 5.404780 16 H 4.051895 2.522937 5.590283 5.870983 4.611483 17 S 3.087965 3.572336 2.662328 3.541081 3.984165 18 O 4.383878 4.624231 3.044967 4.670754 5.350214 19 O 2.368031 2.068671 3.673294 3.768953 3.101929 11 12 13 14 15 11 C 0.000000 12 H 1.079874 0.000000 13 H 1.079945 1.800979 0.000000 14 C 2.985181 2.757605 4.065002 0.000000 15 H 2.760943 2.159308 3.789974 1.082675 0.000000 16 H 4.065151 3.787713 5.144761 1.080585 1.804573 17 S 3.604412 4.372912 3.984024 4.103433 4.703387 18 O 3.433377 4.069418 3.629839 4.441665 4.752992 19 O 4.058992 4.620797 4.765372 3.330741 4.199687 16 17 18 19 16 H 0.000000 17 S 4.731551 0.000000 18 O 5.168483 1.441954 0.000000 19 O 3.652542 1.606509 2.743222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3094921 1.1387477 0.9547826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6545745441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 0.000022 0.000059 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) = -0.173822089541E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017748293 0.007641485 -0.009699716 2 6 0.000565018 0.001436580 -0.000872236 3 6 0.000337257 0.001042180 -0.001094798 4 6 0.015969783 0.002433026 -0.019440664 5 6 0.000831098 -0.000735333 -0.000826804 6 6 0.001474526 0.000983835 0.001320144 7 1 0.000328290 0.000204885 -0.000114170 8 1 0.000942841 0.000050291 -0.001120628 9 1 -0.001677911 0.000911425 0.000951299 10 1 -0.002041545 0.000501666 0.000387362 11 6 -0.000574250 -0.000338151 0.002110988 12 1 -0.000466566 -0.000203928 0.000595118 13 1 0.000221124 0.000090299 -0.000087248 14 6 -0.001602088 -0.001564702 0.000991081 15 1 -0.000689251 -0.000449671 0.000444180 16 1 0.000242397 -0.000046803 -0.000174605 17 16 -0.006726740 -0.001841718 0.031056177 18 8 -0.005775294 -0.000578623 -0.001649397 19 8 -0.019106982 -0.009536743 -0.002776083 ------------------------------------------------------------------- Cartesian Forces: Max 0.031056177 RMS 0.006826105 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 = 0.000008963 at pt 33 Maximum DWI gradient std dev = 0.005887779 at pt 36 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 = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44002 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751633 -1.302718 -0.628214 2 6 0 -1.465104 0.011644 -0.379708 3 6 0 -0.825499 0.810169 0.696783 4 6 0 0.346094 0.127178 1.322353 5 6 0 0.167586 -1.308534 1.588690 6 6 0 -0.414012 -2.047542 0.622665 7 1 0 -1.168747 -1.914767 -1.448090 8 1 0 0.829938 0.698137 2.123158 9 1 0 0.561890 -1.724905 2.511013 10 1 0 -0.554395 -3.118342 0.655722 11 6 0 -1.170948 2.070400 0.985652 12 1 0 -1.958180 2.605815 0.475408 13 1 0 -0.683773 2.661421 1.747025 14 6 0 -2.462912 0.438076 -1.157007 15 1 0 -2.926818 1.409958 -1.045915 16 1 0 -2.890587 -0.145784 -1.959458 17 16 0 1.548088 0.121767 -0.342793 18 8 0 1.809526 1.514723 -0.621310 19 8 0 0.583798 -0.886550 -1.175359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516029 0.000000 3 C 2.495068 1.485115 0.000000 4 C 2.655997 2.488132 1.493468 0.000000 5 C 2.399930 2.878044 2.504120 1.471077 0.000000 6 C 1.494473 2.519879 2.888135 2.407640 1.348181 7 H 1.104890 2.222685 3.484763 3.760271 3.372734 8 H 3.751645 3.464510 2.188052 1.096078 2.179701 9 H 3.429042 3.934535 3.412166 2.211264 1.086057 10 H 2.232462 3.420281 3.938068 3.433464 2.160345 11 C 3.762754 2.487813 1.338269 2.488152 3.684091 12 H 4.236787 2.775620 2.134553 3.488644 4.591340 13 H 4.621771 3.486371 2.133127 2.768278 4.063302 14 C 2.497691 1.334788 2.501222 3.759575 4.184378 15 H 3.502073 2.129723 2.795046 4.238653 4.889446 16 H 2.772333 2.133635 3.497721 4.617456 4.826361 17 S 2.720173 3.015430 2.681144 2.053663 2.771673 18 O 3.807566 3.611207 3.029377 2.800846 3.943456 19 O 1.501978 2.374408 2.893075 2.706051 2.826883 6 7 8 9 10 6 C 0.000000 7 H 2.208003 0.000000 8 H 3.367142 4.855493 0.000000 9 H 2.149962 4.325002 2.468484 0.000000 10 H 1.080469 2.500410 4.316857 2.574852 0.000000 11 C 4.202637 4.669546 2.679659 4.442273 5.235651 12 H 4.905085 4.975812 3.758712 5.408287 5.896532 13 H 4.848844 5.602272 2.507445 4.623333 5.883310 14 C 3.680152 2.701011 4.655102 5.223244 4.424538 15 H 4.588318 3.782374 4.966178 5.886440 5.387900 16 H 4.051847 2.521018 5.587689 5.865009 4.597071 17 S 3.080235 3.570762 2.632272 3.539349 3.989458 18 O 4.379648 4.616824 3.026302 4.675813 5.355765 19 O 2.361443 2.050128 3.667700 3.780562 3.103101 11 12 13 14 15 11 C 0.000000 12 H 1.080162 0.000000 13 H 1.079969 1.801170 0.000000 14 C 2.987414 2.760186 4.067186 0.000000 15 H 2.765235 2.163968 3.794459 1.082638 0.000000 16 H 4.067223 3.790680 5.146693 1.080614 1.804497 17 S 3.599319 4.374227 3.974718 4.105012 4.709416 18 O 3.431374 4.072944 3.624978 4.438453 4.756492 19 O 4.061115 4.624207 4.768140 3.322260 4.197038 16 17 18 19 16 H 0.000000 17 S 4.731493 0.000000 18 O 5.161297 1.444384 0.000000 19 O 3.637980 1.624723 2.752360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3123650 1.1426177 0.9568324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8993082726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000431 0.000105 0.000143 Rot= 1.000000 0.000067 0.000006 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210057955579E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-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 0.011224830 0.004899032 -0.006803617 2 6 0.000682541 0.001186727 -0.000899516 3 6 0.001002469 0.001027781 -0.001545319 4 6 0.014014536 0.001967920 -0.017106498 5 6 0.000870466 0.000610204 -0.001076219 6 6 0.000418955 0.001402583 0.000766004 7 1 0.000134954 0.000127128 -0.000064246 8 1 0.000956854 0.000103881 -0.001095898 9 1 -0.001467270 0.000932397 0.000719809 10 1 -0.001770426 0.000550392 0.000394034 11 6 -0.000495915 -0.000623663 0.002401147 12 1 -0.000505000 -0.000257016 0.000696198 13 1 0.000242343 0.000063468 -0.000078647 14 6 -0.001703118 -0.001675614 0.001087302 15 1 -0.000662831 -0.000452613 0.000422450 16 1 0.000203254 -0.000073272 -0.000136052 17 16 -0.005002912 -0.002458370 0.029456654 18 8 -0.006307135 -0.001216069 -0.001935888 19 8 -0.011836596 -0.006114897 -0.005201698 ------------------------------------------------------------------- Cartesian Forces: Max 0.029456654 RMS 0.005733909 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 = 0.000006613 at pt 33 Maximum DWI gradient std dev = 0.006679642 at pt 36 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 = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74433 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739669 -1.297398 -0.636145 2 6 0 -1.464142 0.013090 -0.380988 3 6 0 -0.823682 0.811598 0.694323 4 6 0 0.363926 0.129843 1.300619 5 6 0 0.168581 -1.306961 1.586755 6 6 0 -0.414067 -2.045082 0.623599 7 1 0 -1.167762 -1.913412 -1.449146 8 1 0 0.845059 0.700174 2.105878 9 1 0 0.540899 -1.710915 2.522755 10 1 0 -0.581147 -3.111504 0.662536 11 6 0 -1.171573 2.069303 0.989192 12 1 0 -1.966923 2.601381 0.487487 13 1 0 -0.679591 2.662174 1.746055 14 6 0 -2.465346 0.435685 -1.155426 15 1 0 -2.937393 1.402975 -1.039291 16 1 0 -2.887878 -0.147360 -1.961277 17 16 0 1.546074 0.120256 -0.328110 18 8 0 1.802680 1.513176 -0.623504 19 8 0 0.574597 -0.891295 -1.181561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518994 0.000000 3 C 2.495008 1.484621 0.000000 4 C 2.646884 2.486618 1.497598 0.000000 5 C 2.401311 2.877557 2.503860 1.477985 0.000000 6 C 1.500668 2.519509 2.886764 2.407057 1.346094 7 H 1.106213 2.222658 3.484039 3.752621 3.371986 8 H 3.744375 3.462513 2.188516 1.097820 2.180757 9 H 3.433585 3.927354 3.401223 2.216603 1.085309 10 H 2.236668 3.410529 3.930721 3.436080 2.161631 11 C 3.763367 2.488173 1.337833 2.493241 3.681339 12 H 4.239007 2.776021 2.133801 3.493214 4.587364 13 H 4.621331 3.486758 2.133433 2.774896 4.061873 14 C 2.500238 1.334447 2.501588 3.759053 4.182576 15 H 3.504929 2.129698 2.796948 4.242023 4.887428 16 H 2.773692 2.133092 3.497530 4.614222 4.824433 17 S 2.707259 3.012587 2.671903 2.012541 2.757017 18 O 3.789858 3.602943 3.021036 2.772340 3.938108 19 O 1.479762 2.369660 2.893781 2.692271 2.828639 6 7 8 9 10 6 C 0.000000 7 H 2.209450 0.000000 8 H 3.364369 4.849791 0.000000 9 H 2.151841 4.328571 2.465695 0.000000 10 H 1.080134 2.497748 4.318124 2.584773 0.000000 11 C 4.199480 4.669853 2.681102 4.424300 5.224564 12 H 4.900970 4.977204 3.760455 5.387707 5.881163 13 H 4.846511 5.602108 2.510673 4.606167 5.875293 14 C 3.677891 2.699676 4.654550 5.212909 4.408826 15 H 4.584918 3.781269 4.969202 5.872223 5.369230 16 H 4.050022 2.517939 5.585238 5.857284 4.581655 17 S 3.071903 3.571755 2.598466 3.534260 3.993835 18 O 4.373835 4.609416 3.004586 4.678226 5.359496 19 O 2.359509 2.037681 3.662400 3.794057 3.108982 11 12 13 14 15 11 C 0.000000 12 H 1.080461 0.000000 13 H 1.079993 1.801364 0.000000 14 C 2.990308 2.763662 4.069984 0.000000 15 H 2.770715 2.170033 3.800186 1.082573 0.000000 16 H 4.069959 3.794758 5.149207 1.080681 1.804452 17 S 3.594395 4.377480 3.964480 4.107972 4.717269 18 O 3.428738 4.077793 3.618933 4.433956 4.759550 19 O 4.065270 4.630749 4.771904 3.317049 4.197379 16 17 18 19 16 H 0.000000 17 S 4.732736 0.000000 18 O 5.152509 1.446835 0.000000 19 O 3.626312 1.641761 2.757008 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3159213 1.1460112 0.9588797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1291310985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000473 0.000112 0.000173 Rot= 1.000000 0.000074 -0.000017 0.000055 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) = -0.239241820258E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006043321 0.002696278 -0.004552158 2 6 0.000694916 0.000896676 -0.000921646 3 6 0.001567607 0.001000731 -0.001921551 4 6 0.011112229 0.001670977 -0.013567474 5 6 0.000739498 0.001670982 -0.001343798 6 6 -0.000542999 0.001777560 0.000410882 7 1 0.000010668 0.000059191 -0.000040105 8 1 0.000839095 0.000148081 -0.000926796 9 1 -0.001145129 0.000873366 0.000447905 10 1 -0.001403733 0.000550682 0.000393035 11 6 -0.000412632 -0.000895877 0.002612886 12 1 -0.000499652 -0.000294045 0.000764501 13 1 0.000242076 0.000020589 -0.000050415 14 6 -0.001774077 -0.001694939 0.001152184 15 1 -0.000583304 -0.000418500 0.000367134 16 1 0.000124236 -0.000103242 -0.000070208 17 16 -0.002451576 -0.003139790 0.025873664 18 8 -0.006637146 -0.001777711 -0.002211842 19 8 -0.005923398 -0.003041010 -0.006416198 ------------------------------------------------------------------- Cartesian Forces: Max 0.025873664 RMS 0.004662175 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 = 0.000004267 at pt 33 Maximum DWI gradient std dev = 0.006759550 at pt 36 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 = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04843 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731691 -1.293712 -0.643052 2 6 0 -1.462928 0.014445 -0.382692 3 6 0 -0.820628 0.813345 0.690663 4 6 0 0.381015 0.132882 1.279916 5 6 0 0.169501 -1.303443 1.584002 6 6 0 -0.415614 -2.041381 0.624208 7 1 0 -1.168022 -1.912781 -1.450367 8 1 0 0.860431 0.703419 2.088617 9 1 0 0.521393 -1.695257 2.532223 10 1 0 -0.607365 -3.103118 0.670805 11 6 0 -1.172245 2.067506 0.993998 12 1 0 -1.977683 2.595484 0.503595 13 1 0 -0.674530 2.662129 1.745757 14 6 0 -2.468558 0.432668 -1.153319 15 1 0 -2.948882 1.395151 -1.032178 16 1 0 -2.886428 -0.150008 -1.961989 17 16 0 1.545386 0.117858 -0.312320 18 8 0 1.793685 1.510564 -0.626695 19 8 0 0.569263 -0.893792 -1.190125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521108 0.000000 3 C 2.495274 1.484210 0.000000 4 C 2.640282 2.485643 1.501398 0.000000 5 C 2.402500 2.875680 2.501839 1.483319 0.000000 6 C 1.504946 2.517366 2.884079 2.406655 1.344662 7 H 1.106973 2.222858 3.483741 3.746825 3.371595 8 H 3.739705 3.461220 2.189136 1.099704 2.181631 9 H 3.437125 3.918844 3.389019 2.220376 1.084652 10 H 2.239559 3.400153 3.922315 3.437965 2.162471 11 C 3.764546 2.488942 1.337373 2.497426 3.675824 12 H 4.241832 2.777091 2.133024 3.497219 4.580317 13 H 4.621510 3.487420 2.133676 2.779978 4.057624 14 C 2.501493 1.334192 2.502171 3.759065 4.179277 15 H 3.506756 2.129845 2.799312 4.245859 4.883760 16 H 2.773184 2.132505 3.497448 4.611525 4.821117 17 S 2.699443 3.010914 2.662273 1.972613 2.740290 18 O 3.773825 3.592135 3.009348 2.743868 3.929858 19 O 1.466870 2.367835 2.895423 2.681530 2.832561 6 7 8 9 10 6 C 0.000000 7 H 2.210547 0.000000 8 H 3.362545 4.845981 0.000000 9 H 2.153672 4.331566 2.462799 0.000000 10 H 1.079919 2.496119 4.319066 2.592497 0.000000 11 C 4.194304 4.670934 2.681547 4.403741 5.211419 12 H 4.894397 4.979756 3.761263 5.363876 5.863428 13 H 4.842304 5.602548 2.512012 4.586456 5.864990 14 C 3.673568 2.698289 4.654634 5.201066 4.392408 15 H 4.579390 3.780047 4.972798 5.856482 5.349512 16 H 4.046064 2.514367 5.583431 5.847990 4.565807 17 S 3.063481 3.575085 2.564477 3.525248 3.996943 18 O 4.366013 4.601025 2.982510 4.677048 5.360467 19 O 2.361937 2.030819 3.658689 3.807954 3.119076 11 12 13 14 15 11 C 0.000000 12 H 1.080734 0.000000 13 H 1.080018 1.801559 0.000000 14 C 2.994009 2.768410 4.073533 0.000000 15 H 2.777389 2.177757 3.807208 1.082478 0.000000 16 H 4.073531 3.800349 5.152474 1.080775 1.804430 17 S 3.590698 4.383647 3.954368 4.113166 4.727380 18 O 3.425430 4.083849 3.612024 4.427855 4.761268 19 O 4.070937 4.640115 4.776086 3.314997 4.200185 16 17 18 19 16 H 0.000000 17 S 4.736469 0.000000 18 O 5.142370 1.449177 0.000000 19 O 3.618120 1.657346 2.756372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3201015 1.1486528 0.9609649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3410972401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000498 0.000109 0.000226 Rot= 1.000000 0.000071 -0.000042 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) = -0.262038357314E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-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 0.003163241 0.001474110 -0.003237698 2 6 0.000655900 0.000652802 -0.000977693 3 6 0.001783240 0.000967161 -0.002100062 4 6 0.007731556 0.001537272 -0.009324368 5 6 0.000448867 0.002222954 -0.001411264 6 6 -0.001175254 0.002044784 0.000157388 7 1 -0.000011435 0.000024770 -0.000052738 8 1 0.000604410 0.000173486 -0.000645771 9 1 -0.000788509 0.000723326 0.000214565 10 1 -0.001029046 0.000508704 0.000351736 11 6 -0.000372131 -0.001058794 0.002689077 12 1 -0.000436906 -0.000297308 0.000770858 13 1 0.000209406 -0.000031705 0.000001270 14 6 -0.001803651 -0.001630448 0.001188046 15 1 -0.000473070 -0.000355888 0.000298333 16 1 0.000018936 -0.000131959 0.000010296 17 16 0.000489620 -0.003765134 0.020681767 18 8 -0.006638960 -0.002180910 -0.002493586 19 8 -0.002376214 -0.000877223 -0.006120158 ------------------------------------------------------------------- Cartesian Forces: Max 0.020681767 RMS 0.003643107 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 = 0.000002933 at pt 28 Maximum DWI gradient std dev = 0.007042332 at pt 36 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 = 0.30415 NET REACTION COORDINATE UP TO THIS POINT = 3.35257 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725793 -1.290705 -0.649865 2 6 0 -1.461380 0.015828 -0.385125 3 6 0 -0.816565 0.815512 0.685739 4 6 0 0.395736 0.136638 1.262543 5 6 0 0.169916 -1.298102 1.580675 6 6 0 -0.418665 -2.036073 0.624365 7 1 0 -1.167796 -1.912306 -1.452663 8 1 0 0.873328 0.708021 2.074183 9 1 0 0.504603 -1.679420 2.538767 10 1 0 -0.632237 -3.093097 0.679747 11 6 0 -1.173139 2.064966 1.000389 12 1 0 -1.989904 2.588557 0.523771 13 1 0 -0.669221 2.660596 1.747242 14 6 0 -2.472875 0.428893 -1.150480 15 1 0 -2.961050 1.386674 -1.024565 16 1 0 -2.887526 -0.154205 -1.960632 17 16 0 1.547011 0.114192 -0.296363 18 8 0 1.782106 1.506564 -0.631489 19 8 0 0.566872 -0.894069 -1.199961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522564 0.000000 3 C 2.495642 1.483924 0.000000 4 C 2.636747 2.485615 1.504409 0.000000 5 C 2.403676 2.872613 2.498284 1.486836 0.000000 6 C 1.507834 2.513289 2.879866 2.406489 1.343710 7 H 1.107357 2.223405 3.483837 3.743680 3.371626 8 H 3.737985 3.460952 2.189765 1.101514 2.182401 9 H 3.439818 3.910000 3.376964 2.222311 1.084140 10 H 2.241704 3.389225 3.912958 3.439123 2.162667 11 C 3.766163 2.490322 1.336894 2.499709 3.667528 12 H 4.245476 2.779274 2.132286 3.499852 4.570338 13 H 4.621916 3.488453 2.133737 2.781984 4.050085 14 C 2.501984 1.333984 2.502906 3.759922 4.174453 15 H 3.507867 2.130050 2.801818 4.249878 4.878344 16 H 2.771792 2.131906 3.497500 4.610125 4.816358 17 S 2.695243 3.011307 2.653840 1.938073 2.722910 18 O 3.756941 3.578155 2.994283 2.717733 3.919053 19 O 1.459763 2.367631 2.896970 2.674990 2.837738 6 7 8 9 10 6 C 0.000000 7 H 2.211461 0.000000 8 H 3.361737 4.844682 0.000000 9 H 2.155124 4.333898 2.460015 0.000000 10 H 1.079806 2.495648 4.319686 2.597469 0.000000 11 C 4.186783 4.672921 2.679993 4.381993 5.196249 12 H 4.885296 4.983966 3.760092 5.338390 5.843696 13 H 4.835528 5.603517 2.509761 4.565098 5.852000 14 C 3.666867 2.697361 4.655474 5.188536 4.375167 15 H 4.571421 3.779192 4.976471 5.840293 5.328827 16 H 4.039667 2.511259 5.582758 5.837586 4.549177 17 S 3.055366 3.579651 2.534950 3.513064 3.998577 18 O 4.355552 4.589653 2.963816 4.672583 5.357730 19 O 2.367197 2.027248 3.657954 3.820830 3.131595 11 12 13 14 15 11 C 0.000000 12 H 1.080933 0.000000 13 H 1.080045 1.801742 0.000000 14 C 2.998714 2.774982 4.078046 0.000000 15 H 2.785165 2.187463 3.815530 1.082365 0.000000 16 H 4.078172 3.807982 5.156773 1.080872 1.804421 17 S 3.589750 4.393731 3.946161 4.121655 4.740475 18 O 3.421741 4.090647 3.605434 4.419908 4.760925 19 O 4.077385 4.651563 4.780124 3.315530 4.204615 16 17 18 19 16 H 0.000000 17 S 4.744149 0.000000 18 O 5.131300 1.451302 0.000000 19 O 3.613707 1.671453 2.750090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3247445 1.1502425 0.9631449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5367996649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000524 0.000096 0.000305 Rot= 1.000000 0.000051 -0.000065 0.000019 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) = -0.279178658686E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.37D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-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 0.001938553 0.001051074 -0.002501681 2 6 0.000613437 0.000555428 -0.001058373 3 6 0.001559080 0.000923578 -0.001963162 4 6 0.004544916 0.001419280 -0.005242593 5 6 0.000029118 0.002205959 -0.001146526 6 6 -0.001361727 0.002132486 -0.000093410 7 1 0.000032858 0.000026600 -0.000086541 8 1 0.000331648 0.000172398 -0.000347790 9 1 -0.000490049 0.000508601 0.000069280 10 1 -0.000701612 0.000441403 0.000253730 11 6 -0.000422440 -0.001047323 0.002583793 12 1 -0.000322912 -0.000256364 0.000693774 13 1 0.000139453 -0.000081673 0.000073520 14 6 -0.001786878 -0.001496676 0.001193727 15 1 -0.000365879 -0.000285150 0.000239059 16 1 -0.000083377 -0.000151978 0.000084488 17 16 0.003034972 -0.004089161 0.014807490 18 8 -0.006188475 -0.002420175 -0.002784044 19 8 -0.000500685 0.000391692 -0.004774744 ------------------------------------------------------------------- Cartesian Forces: Max 0.014807490 RMS 0.002715904 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 = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.008023575 at pt 36 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 = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65641 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720314 -1.287195 -0.657149 2 6 0 -1.459346 0.017685 -0.388614 3 6 0 -0.812217 0.818190 0.680018 4 6 0 0.406624 0.141110 1.250529 5 6 0 0.169070 -1.291585 1.577561 6 6 0 -0.422804 -2.029017 0.623689 7 1 0 -1.165329 -1.910911 -1.456940 8 1 0 0.881421 0.713737 2.064866 9 1 0 0.490412 -1.665626 2.542678 10 1 0 -0.654749 -3.081639 0.687334 11 6 0 -1.174684 2.061891 1.008518 12 1 0 -2.002230 2.581796 0.546547 13 1 0 -0.665301 2.656869 1.752222 14 6 0 -2.478691 0.424298 -1.146661 15 1 0 -2.974127 1.377591 -1.016075 16 1 0 -2.892339 -0.160328 -1.956325 17 16 0 1.551665 0.109066 -0.281490 18 8 0 1.768029 1.500814 -0.638768 19 8 0 0.567147 -0.892314 -1.209565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523480 0.000000 3 C 2.495818 1.483765 0.000000 4 C 2.636149 2.486739 1.506484 0.000000 5 C 2.405192 2.869106 2.493924 1.488622 0.000000 6 C 1.509754 2.507621 2.874265 2.406310 1.343128 7 H 1.107577 2.224242 3.484146 3.743290 3.372296 8 H 3.738803 3.461682 2.190234 1.102941 2.183169 9 H 3.442086 3.902251 3.366851 2.222828 1.083798 10 H 2.243204 3.377996 3.903014 3.439450 2.162285 11 C 3.767927 2.492346 1.336446 2.499701 3.657224 12 H 4.249857 2.782789 2.131725 3.500731 4.558576 13 H 4.622092 3.489839 2.133529 2.780245 4.039427 14 C 2.502143 1.333804 2.503805 3.761882 4.168486 15 H 3.508502 2.130168 2.804196 4.253923 4.871462 16 H 2.770448 2.131402 3.497815 4.610633 4.810438 17 S 2.693057 3.014302 2.648640 1.912911 2.707298 18 O 3.737002 3.560646 2.977053 2.696602 3.907208 19 O 1.455559 2.368277 2.898102 2.673162 2.843581 6 7 8 9 10 6 C 0.000000 7 H 2.212308 0.000000 8 H 3.361650 4.845728 0.000000 9 H 2.156046 4.335733 2.458162 0.000000 10 H 1.079751 2.495838 4.319988 2.599767 0.000000 11 C 4.177193 4.675653 2.675997 4.361259 5.179710 12 H 4.874437 4.989868 3.756379 5.313982 5.823232 13 H 4.825963 5.604763 2.503170 4.543618 5.836487 14 C 3.657809 2.697109 4.657042 5.176348 4.356823 15 H 4.561036 3.778936 4.979775 5.824854 5.307152 16 H 4.030766 2.509281 5.583479 5.826659 4.530983 17 S 3.047831 3.583859 2.514009 3.500245 3.998435 18 O 4.342033 4.573168 2.952152 4.666931 5.350446 19 O 2.373377 2.024897 3.660610 3.831870 3.143947 11 12 13 14 15 11 C 0.000000 12 H 1.080995 0.000000 13 H 1.080076 1.801851 0.000000 14 C 3.004487 2.783661 4.083660 0.000000 15 H 2.793786 2.199201 3.825010 1.082256 0.000000 16 H 4.083980 3.817841 5.162327 1.080948 1.804426 17 S 3.593136 4.407971 3.942363 4.134206 4.757265 18 O 3.418760 4.097359 3.601998 4.410382 4.758739 19 O 4.084262 4.664233 4.784121 3.318818 4.210764 16 17 18 19 16 H 0.000000 17 S 4.756765 0.000000 18 O 5.119998 1.453073 0.000000 19 O 3.614070 1.683259 2.737697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3295479 1.1503918 0.9653372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7071467292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000563 0.000070 0.000399 Rot= 1.000000 0.000011 -0.000078 -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) = -0.291714755587E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001457445 0.001041978 -0.001959019 2 6 0.000557877 0.000629092 -0.001085927 3 6 0.001063299 0.000865406 -0.001507862 4 6 0.002223569 0.001173781 -0.002297976 5 6 -0.000438213 0.001768768 -0.000665716 6 6 -0.001178565 0.001971660 -0.000344596 7 1 0.000082900 0.000052289 -0.000113327 8 1 0.000123794 0.000140052 -0.000135932 9 1 -0.000310217 0.000295888 0.000016611 10 1 -0.000441673 0.000348560 0.000124086 11 6 -0.000554168 -0.000883729 0.002300204 12 1 -0.000200140 -0.000181386 0.000538577 13 1 0.000045042 -0.000112640 0.000148650 14 6 -0.001705799 -0.001296680 0.001175753 15 1 -0.000288135 -0.000226136 0.000200767 16 1 -0.000146424 -0.000154128 0.000132498 17 16 0.004319134 -0.003844710 0.009585433 18 8 -0.005239689 -0.002499800 -0.003023702 19 8 0.000629964 0.000911736 -0.003088519 ------------------------------------------------------------------- Cartesian Forces: Max 0.009585433 RMS 0.001992797 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 = 0.000000998 at pt 33 Maximum DWI gradient std dev = 0.008717927 at pt 36 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 = 0.30335 NET REACTION COORDINATE UP TO THIS POINT = 3.95975 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714429 -1.282305 -0.664757 2 6 0 -1.456774 0.020632 -0.393058 3 6 0 -0.808490 0.821367 0.674645 4 6 0 0.413317 0.145656 1.244056 5 6 0 0.166144 -1.285055 1.575503 6 6 0 -0.427219 -2.020890 0.621757 7 1 0 -1.160014 -1.907378 -1.463413 8 1 0 0.884657 0.719447 2.060736 9 1 0 0.476970 -1.655527 2.545213 10 1 0 -0.673346 -3.069898 0.691062 11 6 0 -1.177417 2.058761 1.017994 12 1 0 -2.013055 2.576555 0.568570 13 1 0 -0.665094 2.650982 1.761928 14 6 0 -2.486052 0.419161 -1.141689 15 1 0 -2.988642 1.367911 -1.006146 16 1 0 -2.900680 -0.168069 -1.949029 17 16 0 1.558811 0.103026 -0.268795 18 8 0 1.752892 1.493284 -0.649178 19 8 0 0.570507 -0.889337 -1.217260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523989 0.000000 3 C 2.495652 1.483724 0.000000 4 C 2.637129 2.488576 1.507854 0.000000 5 C 2.407110 2.865992 2.489672 1.489257 0.000000 6 C 1.510998 2.501528 2.868203 2.405759 1.342820 7 H 1.107752 2.225073 3.484381 3.744424 3.373573 8 H 3.740641 3.462910 2.190521 1.103795 2.183973 9 H 3.444217 3.896448 3.359528 2.222908 1.083605 10 H 2.243974 3.367558 3.893645 3.438958 2.161630 11 C 3.769447 2.494609 1.336091 2.498301 3.646515 12 H 4.254212 2.786919 2.131411 3.500404 4.546960 13 H 4.621902 3.491341 2.133128 2.776296 4.027169 14 C 2.502219 1.333675 2.505006 3.764695 4.161926 15 H 3.508880 2.130178 2.806570 4.258009 4.863725 16 H 2.769580 2.131084 3.498559 4.612677 4.803685 17 S 2.691383 3.019268 2.647679 1.898075 2.695871 18 O 3.713732 3.540657 2.960516 2.682330 3.896940 19 O 1.452840 2.370067 2.899559 2.674696 2.849496 6 7 8 9 10 6 C 0.000000 7 H 2.213100 0.000000 8 H 3.361714 4.847733 0.000000 9 H 2.156555 4.337307 2.457931 0.000000 10 H 1.079722 2.496009 4.320013 2.600298 0.000000 11 C 4.166935 4.678455 2.670809 4.343423 5.163730 12 H 4.863558 4.996227 3.751286 5.293189 5.804502 13 H 4.814868 5.605927 2.494362 4.523700 5.820248 14 C 3.647244 2.697159 4.659118 5.164985 4.338019 15 H 4.549168 3.778954 4.982843 5.810662 5.285382 16 H 4.019937 2.508173 5.585220 5.815433 4.511286 17 S 3.041120 3.586202 2.502234 3.490204 3.996410 18 O 4.326381 4.551098 2.948948 4.663381 5.339054 19 O 2.378624 2.022795 3.664988 3.840833 3.153365 11 12 13 14 15 11 C 0.000000 12 H 1.080918 0.000000 13 H 1.080110 1.801844 0.000000 14 C 3.010821 2.793396 4.089976 0.000000 15 H 2.802669 2.211859 3.835020 1.082172 0.000000 16 H 4.090432 3.828726 5.168761 1.080996 1.804440 17 S 3.601065 4.424675 3.944828 4.150036 4.777337 18 O 3.418470 4.103503 3.605601 4.400563 4.756605 19 O 4.091806 4.677220 4.789168 3.325722 4.219867 16 17 18 19 16 H 0.000000 17 S 4.773231 0.000000 18 O 5.109348 1.454365 0.000000 19 O 3.620062 1.691483 2.719859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3341418 1.1489907 0.9672825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8374312706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000610 0.000034 0.000463 Rot= 1.000000 -0.000042 -0.000076 -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) = -0.301012258336E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-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 0.001217946 0.001099438 -0.001508292 2 6 0.000477433 0.000750918 -0.000990916 3 6 0.000603870 0.000788427 -0.000941069 4 6 0.000962390 0.000835197 -0.000817091 5 6 -0.000799766 0.001224727 -0.000272737 6 6 -0.000867178 0.001596616 -0.000531372 7 1 0.000103850 0.000080763 -0.000119860 8 1 0.000025003 0.000090253 -0.000036233 9 1 -0.000239717 0.000153962 0.000011744 10 1 -0.000263554 0.000240824 0.000015351 11 6 -0.000680409 -0.000668251 0.001926903 12 1 -0.000123892 -0.000105903 0.000362711 13 1 -0.000039592 -0.000116164 0.000192521 14 6 -0.001520397 -0.001053392 0.001157161 15 1 -0.000238949 -0.000187939 0.000182833 16 1 -0.000153240 -0.000134820 0.000148023 17 16 0.004173398 -0.003029500 0.005990313 18 8 -0.003967587 -0.002394843 -0.003106575 19 8 0.001330392 0.000829690 -0.001663414 ------------------------------------------------------------------- Cartesian Forces: Max 0.005990313 RMS 0.001484226 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008810142 at pt 36 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 = 0.30355 NET REACTION COORDINATE UP TO THIS POINT = 4.26331 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707968 -1.275989 -0.672430 2 6 0 -1.453689 0.024850 -0.397868 3 6 0 -0.805724 0.824980 0.670550 4 6 0 0.416909 0.149654 1.241174 5 6 0 0.160892 -1.279341 1.574428 6 6 0 -0.431428 -2.012834 0.618437 7 1 0 -1.152692 -1.901229 -1.471667 8 1 0 0.885077 0.723902 2.059901 9 1 0 0.461975 -1.648660 2.547518 10 1 0 -0.687861 -3.059197 0.690122 11 6 0 -1.181618 2.055941 1.028200 12 1 0 -2.022293 2.572929 0.587586 13 1 0 -0.669654 2.643932 1.775769 14 6 0 -2.494443 0.413931 -1.135401 15 1 0 -3.004860 1.357579 -0.994045 16 1 0 -2.910860 -0.176407 -1.939589 17 16 0 1.566903 0.097175 -0.258237 18 8 0 1.738753 1.484428 -0.662710 19 8 0 0.576988 -0.886617 -1.222250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524358 0.000000 3 C 2.495441 1.483774 0.000000 4 C 2.638121 2.490215 1.508810 0.000000 5 C 2.409004 2.863169 2.485862 1.489506 0.000000 6 C 1.511871 2.496006 2.862866 2.404960 1.342674 7 H 1.107919 2.225630 3.484495 3.745567 3.375047 8 H 3.742057 3.463975 2.190735 1.104199 2.184745 9 H 3.446116 3.891748 3.353948 2.223173 1.083491 10 H 2.244278 3.358804 3.886015 3.438153 2.161080 11 C 3.770708 2.496602 1.335842 2.496913 3.636592 12 H 4.257847 2.790544 2.131255 3.499878 4.536533 13 H 4.621788 3.492706 2.132746 2.772695 4.015272 14 C 2.502331 1.333607 2.506430 3.767482 4.154653 15 H 3.509248 2.130193 2.809045 4.261899 4.855139 16 H 2.769026 2.130905 3.499600 4.614934 4.795877 17 S 2.689270 3.024682 2.649850 1.890363 2.688927 18 O 3.688691 3.520255 2.947341 2.674634 3.890096 19 O 1.450871 2.373611 2.902439 2.677301 2.854606 6 7 8 9 10 6 C 0.000000 7 H 2.213868 0.000000 8 H 3.361656 4.849308 0.000000 9 H 2.156884 4.338755 2.458829 0.000000 10 H 1.079709 2.496055 4.319985 2.600319 0.000000 11 C 4.157598 4.680745 2.666451 4.328255 5.150022 12 H 4.853970 5.001482 3.746920 5.275863 5.788961 13 H 4.804335 5.606929 2.486852 4.505832 5.805570 14 C 3.636092 2.696913 4.661243 5.153502 4.319594 15 H 4.536775 3.778687 4.985954 5.796471 5.264296 16 H 4.007935 2.507014 5.587093 5.803247 4.490834 17 S 3.035461 3.586395 2.496284 3.484404 3.993249 18 O 4.310669 4.525212 2.952925 4.663900 5.325705 19 O 2.381889 2.020753 3.668951 3.847738 3.158657 11 12 13 14 15 11 C 0.000000 12 H 1.080811 0.000000 13 H 1.080138 1.801791 0.000000 14 C 3.016766 2.802300 4.096055 0.000000 15 H 2.810942 2.223527 3.844445 1.082117 0.000000 16 H 4.096514 3.838621 5.175055 1.081027 1.804439 17 S 3.611931 4.441520 3.952889 4.167047 4.799067 18 O 3.422626 4.110175 3.618156 4.391964 4.756862 19 O 4.100715 4.690440 4.796562 3.336564 4.232981 16 17 18 19 16 H 0.000000 17 S 4.790840 0.000000 18 O 5.099774 1.455197 0.000000 19 O 3.630986 1.696201 2.699006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3383673 1.1464401 0.9687483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9248946375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000662 0.000002 0.000486 Rot= 1.000000 -0.000089 -0.000065 -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) = -0.308118749675E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-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 0.001018883 0.001032159 -0.001166436 2 6 0.000392134 0.000773409 -0.000805248 3 6 0.000314138 0.000693599 -0.000491849 4 6 0.000386199 0.000546883 -0.000256626 5 6 -0.000957855 0.000793125 -0.000117719 6 6 -0.000633364 0.001165349 -0.000610869 7 1 0.000098172 0.000094577 -0.000111829 8 1 -0.000005476 0.000047433 0.000000814 9 1 -0.000213406 0.000084412 0.000007428 10 1 -0.000160939 0.000153220 -0.000043587 11 6 -0.000734577 -0.000484326 0.001559307 12 1 -0.000092776 -0.000059140 0.000231907 13 1 -0.000089612 -0.000103127 0.000187893 14 6 -0.001232371 -0.000809485 0.001135019 15 1 -0.000194336 -0.000164462 0.000174936 16 1 -0.000126344 -0.000102832 0.000140032 17 16 0.003308175 -0.001981985 0.003864600 18 8 -0.002686463 -0.002113778 -0.002967741 19 8 0.001609819 0.000434968 -0.000730033 ------------------------------------------------------------------- Cartesian Forces: Max 0.003864600 RMS 0.001112712 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009951327 at pt 36 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 = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56737 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701146 -1.268869 -0.680171 2 6 0 -1.450115 0.029925 -0.402506 3 6 0 -0.803788 0.828936 0.667870 4 6 0 0.418607 0.153059 1.240011 5 6 0 0.153712 -1.274558 1.573565 6 6 0 -0.435653 -2.005532 0.613914 7 1 0 -1.144540 -1.892957 -1.481260 8 1 0 0.884249 0.726696 2.060831 9 1 0 0.444785 -1.643771 2.549643 10 1 0 -0.699770 -3.049970 0.685604 11 6 0 -1.187263 2.053442 1.038773 12 1 0 -2.031103 2.570036 0.603947 13 1 0 -0.678263 2.636685 1.792068 14 6 0 -2.503158 0.408916 -1.127682 15 1 0 -3.022201 1.346710 -0.979197 16 1 0 -2.921421 -0.184298 -1.928816 17 16 0 1.574785 0.092402 -0.249165 18 8 0 1.727041 1.474877 -0.678862 19 8 0 0.585977 -0.885391 -1.224720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524768 0.000000 3 C 2.495703 1.483867 0.000000 4 C 2.638716 2.491013 1.509438 0.000000 5 C 2.410423 2.859859 2.482292 1.489805 0.000000 6 C 1.512553 2.491050 2.858783 2.404428 1.342611 7 H 1.108074 2.225884 3.484762 3.746322 3.376363 8 H 3.742839 3.464502 2.190950 1.104367 2.185436 9 H 3.447522 3.886784 3.348773 2.223605 1.083407 10 H 2.244474 3.351530 3.880341 3.437664 2.160786 11 C 3.772112 2.498199 1.335679 2.496151 3.627644 12 H 4.260861 2.793324 2.131154 3.499633 4.527083 13 H 4.622320 3.493868 2.132495 2.770611 4.004716 14 C 2.502494 1.333571 2.507644 3.769369 4.146055 15 H 3.509696 2.130246 2.811098 4.264838 4.845004 16 H 2.768579 2.130787 3.500541 4.616390 4.786625 17 S 2.686761 3.029428 2.653496 1.886285 2.685213 18 O 3.663909 3.501226 2.938711 2.672317 3.886925 19 O 1.449232 2.378973 2.907277 2.679793 2.858095 6 7 8 9 10 6 C 0.000000 7 H 2.214712 0.000000 8 H 3.361663 4.850255 0.000000 9 H 2.157102 4.340072 2.459914 0.000000 10 H 1.079698 2.496357 4.320135 2.600393 0.000000 11 C 4.149783 4.682569 2.663836 4.314591 5.138793 12 H 4.845760 5.005236 3.744288 5.260411 5.776122 13 H 4.795528 5.608007 2.482285 4.489706 5.793339 14 C 3.624540 2.696197 4.662845 5.140682 4.301640 15 H 4.523910 3.777978 4.988641 5.780630 5.243667 16 H 3.995174 2.505420 5.588409 5.789473 4.470235 17 S 3.031186 3.585308 2.493040 3.482028 3.990224 18 O 4.296715 4.498014 2.962430 4.668340 5.312760 19 O 2.383070 2.018835 3.671870 3.852388 3.160362 11 12 13 14 15 11 C 0.000000 12 H 1.080744 0.000000 13 H 1.080142 1.801735 0.000000 14 C 3.021518 2.809238 4.100992 0.000000 15 H 2.817564 2.232744 3.852011 1.082087 0.000000 16 H 4.101386 3.846285 5.180220 1.081047 1.804416 17 S 3.623999 4.457454 3.964370 4.183490 4.820634 18 O 3.431934 4.119297 3.638788 4.385463 4.760454 19 O 4.111511 4.704583 4.806696 3.350731 4.249883 16 17 18 19 16 H 0.000000 17 S 4.807666 0.000000 18 O 5.091506 1.455699 0.000000 19 O 3.645425 1.698684 2.677845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3422523 1.1432187 0.9696232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9743678777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000716 -0.000020 0.000493 Rot= 1.000000 -0.000126 -0.000055 -0.000066 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) = -0.313601632043E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.01D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000806549 0.000846701 -0.000902416 2 6 0.000302749 0.000680900 -0.000609809 3 6 0.000147796 0.000582427 -0.000218375 4 6 0.000131207 0.000360597 -0.000074981 5 6 -0.000923834 0.000505669 -0.000113700 6 6 -0.000509646 0.000803074 -0.000584812 7 1 0.000081402 0.000090994 -0.000096012 8 1 -0.000012825 0.000020349 0.000013053 9 1 -0.000184246 0.000052279 -0.000004822 10 1 -0.000107987 0.000098365 -0.000060583 11 6 -0.000711032 -0.000364152 0.001227192 12 1 -0.000078151 -0.000039680 0.000154615 13 1 -0.000105007 -0.000086374 0.000153562 14 6 -0.000909159 -0.000591467 0.001064870 15 1 -0.000142545 -0.000144900 0.000162963 16 1 -0.000094370 -0.000069963 0.000120387 17 16 0.002376355 -0.001048711 0.002576139 18 8 -0.001620205 -0.001734646 -0.002607030 19 8 0.001552948 0.000038536 -0.000200242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607030 RMS 0.000827356 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012709373 at pt 36 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 = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87175 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694301 -1.261599 -0.687991 2 6 0 -1.446180 0.035310 -0.406791 3 6 0 -0.802509 0.833054 0.666276 4 6 0 0.419196 0.156115 1.239496 5 6 0 0.145312 -1.270480 1.572287 6 6 0 -0.440369 -1.999063 0.608602 7 1 0 -1.136261 -1.883420 -1.491810 8 1 0 0.882789 0.728116 2.062698 9 1 0 0.426276 -1.639982 2.551135 10 1 0 -0.710865 -3.041916 0.679152 11 6 0 -1.194231 2.051000 1.049599 12 1 0 -2.040539 2.566993 0.618947 13 1 0 -0.689733 2.629518 1.809503 14 6 0 -2.511733 0.404266 -1.118681 15 1 0 -3.039673 1.335674 -0.961698 16 1 0 -2.931890 -0.191144 -1.917201 17 16 0 1.582064 0.089052 -0.241114 18 8 0 1.718353 1.465149 -0.696844 19 8 0 0.596642 -0.886104 -1.225117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525244 0.000000 3 C 2.496661 1.483974 0.000000 4 C 2.639127 2.490880 1.509765 0.000000 5 C 2.411200 2.855641 2.478726 1.490281 0.000000 6 C 1.513105 2.486232 2.855759 2.404511 1.342589 7 H 1.108204 2.225947 3.485392 3.746890 3.377398 8 H 3.743322 3.464455 2.191172 1.104429 2.186038 9 H 3.448305 3.880982 3.343429 2.224054 1.083336 10 H 2.244746 3.345039 3.876075 3.437794 2.160721 11 C 3.773919 2.499511 1.335581 2.495956 3.619367 12 H 4.263632 2.795500 2.131079 3.499672 4.518075 13 H 4.623665 3.494865 2.132362 2.769901 3.995442 14 C 2.502731 1.333537 2.508262 3.770003 4.135937 15 H 3.510201 2.130279 2.812086 4.266191 4.832934 16 H 2.768328 2.130717 3.501086 4.616828 4.776052 17 S 2.684361 3.033249 2.657646 1.883869 2.683469 18 O 3.640897 3.484658 2.934687 2.674096 3.886783 19 O 1.447768 2.385746 2.913845 2.681795 2.859530 6 7 8 9 10 6 C 0.000000 7 H 2.215710 0.000000 8 H 3.361941 4.850897 0.000000 9 H 2.157185 4.341220 2.460663 0.000000 10 H 1.079670 2.497229 4.320540 2.600544 0.000000 11 C 4.143163 4.684205 2.662781 4.301628 5.129198 12 H 4.838338 5.007912 3.743224 5.245680 5.764678 13 H 4.788330 5.609337 2.480375 4.474832 5.783018 14 C 3.612485 2.695303 4.663564 5.126247 4.283866 15 H 4.510288 3.777110 4.990170 5.762580 5.222934 16 H 3.981951 2.503805 5.588954 5.774292 4.449821 17 S 3.028609 3.583877 2.490970 3.481675 3.988405 18 O 4.285445 4.471432 2.975980 4.675540 5.301708 19 O 2.382561 2.017106 3.673869 3.854535 3.159643 11 12 13 14 15 11 C 0.000000 12 H 1.080715 0.000000 13 H 1.080118 1.801669 0.000000 14 C 3.024729 2.814029 4.104350 0.000000 15 H 2.821819 2.238940 3.856916 1.082074 0.000000 16 H 4.104701 3.851477 5.183795 1.081055 1.804378 17 S 3.636343 4.472487 3.977443 4.198649 4.840842 18 O 3.446220 4.132147 3.665570 4.381444 4.767150 19 O 4.124092 4.720081 4.819053 3.367251 4.269481 16 17 18 19 16 H 0.000000 17 S 4.823231 0.000000 18 O 5.085012 1.455991 0.000000 19 O 3.662306 1.700073 2.658138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3459191 1.1395867 0.9698805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9916823509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000764 -0.000034 0.000500 Rot= 1.000000 -0.000152 -0.000050 -0.000071 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) = -0.317753293323E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-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 0.000589726 0.000622891 -0.000668222 2 6 0.000197324 0.000535171 -0.000449801 3 6 0.000048829 0.000460693 -0.000078589 4 6 0.000026955 0.000243913 -0.000032747 5 6 -0.000758659 0.000324727 -0.000136521 6 6 -0.000434640 0.000539086 -0.000480663 7 1 0.000063359 0.000076342 -0.000074661 8 1 -0.000013112 0.000006572 0.000013249 9 1 -0.000143422 0.000035809 -0.000016130 10 1 -0.000079541 0.000066550 -0.000054009 11 6 -0.000625450 -0.000303142 0.000927287 12 1 -0.000065690 -0.000033506 0.000108173 13 1 -0.000097829 -0.000071718 0.000112174 14 6 -0.000613459 -0.000408689 0.000912726 15 1 -0.000089657 -0.000123527 0.000138492 16 1 -0.000067283 -0.000043004 0.000095913 17 16 0.001619721 -0.000394489 0.001680959 18 8 -0.000843279 -0.001334820 -0.002069234 19 8 0.001286110 -0.000198858 0.000071604 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069234 RMS 0.000597565 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017039086 at pt 36 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 = 0.30461 NET REACTION COORDINATE UP TO THIS POINT = 5.17636 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687722 -1.254512 -0.695768 2 6 0 -1.442135 0.040695 -0.410830 3 6 0 -0.801777 0.837141 0.665330 4 6 0 0.419226 0.159072 1.238986 5 6 0 0.136388 -1.266768 1.570401 6 6 0 -0.445920 -1.993145 0.603011 7 1 0 -1.128105 -1.873342 -1.502888 8 1 0 0.881031 0.728759 2.064818 9 1 0 0.407608 -1.636658 2.551778 10 1 0 -0.722489 -3.034446 0.672181 11 6 0 -1.202516 2.048192 1.060790 12 1 0 -2.051323 2.563097 0.633793 13 1 0 -0.703364 2.622104 1.827627 14 6 0 -2.520051 0.400009 -1.108831 15 1 0 -3.056620 1.324809 -0.942311 16 1 0 -2.942331 -0.196887 -1.905115 17 16 0 1.588835 0.087009 -0.233939 18 8 0 1.712783 1.455527 -0.715778 19 8 0 0.608218 -0.888557 -1.223840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525743 0.000000 3 C 2.498121 1.484084 0.000000 4 C 2.639475 2.490095 1.509870 0.000000 5 C 2.411396 2.850697 2.475023 1.490924 0.000000 6 C 1.513563 2.481294 2.853250 2.405199 1.342591 7 H 1.108301 2.225925 3.486313 3.747374 3.378162 8 H 3.743686 3.464010 2.191382 1.104448 2.186566 9 H 3.448526 3.874546 3.337810 2.224456 1.083272 10 H 2.245141 3.338756 3.872404 3.438508 2.160822 11 C 3.776025 2.500626 1.335525 2.496112 3.611278 12 H 4.266296 2.797295 2.131029 3.499887 4.509011 13 H 4.625573 3.495733 2.132303 2.770061 3.986813 14 C 2.503097 1.333497 2.508226 3.769569 4.124694 15 H 3.510749 2.130254 2.811876 4.265971 4.819263 16 H 2.768457 2.130708 3.501195 4.616507 4.764700 17 S 2.682476 3.036481 2.662031 1.882202 2.682901 18 O 3.620378 3.471059 2.934769 2.678654 3.888770 19 O 1.446459 2.393416 2.921486 2.683050 2.858925 6 7 8 9 10 6 C 0.000000 7 H 2.216875 0.000000 8 H 3.362506 4.851400 0.000000 9 H 2.157147 4.342205 2.460987 0.000000 10 H 1.079621 2.498722 4.321160 2.600733 0.000000 11 C 4.136956 4.685767 2.662733 4.288783 5.120024 12 H 4.830902 5.009963 3.743171 5.230961 5.753239 13 H 4.781892 5.610862 2.480186 4.460460 5.773386 14 C 3.599945 2.694609 4.663420 5.110700 4.265995 15 H 4.495841 3.776451 4.990310 5.742805 5.201716 16 H 3.968539 2.502739 5.588853 5.758378 4.429661 17 S 3.027830 3.582593 2.489400 3.482319 3.988327 18 O 4.276978 4.446522 2.991942 4.684230 5.293093 19 O 2.380904 2.015561 3.674971 3.854243 3.157612 11 12 13 14 15 11 C 0.000000 12 H 1.080707 0.000000 13 H 1.080078 1.801587 0.000000 14 C 3.026494 2.816984 4.106197 0.000000 15 H 2.823721 2.242339 3.859190 1.082077 0.000000 16 H 4.106571 3.854537 5.185851 1.081051 1.804331 17 S 3.648863 4.487173 3.991358 4.212642 4.859444 18 O 3.465028 4.149283 3.696969 4.380125 4.776569 19 O 4.137969 4.736863 4.832851 3.385217 4.290604 16 17 18 19 16 H 0.000000 17 S 4.837860 0.000000 18 O 5.080854 1.456150 0.000000 19 O 3.680888 1.700954 2.640629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3495606 1.1355687 0.9695444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9823780729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000807 -0.000043 0.000513 Rot= 1.000000 -0.000170 -0.000049 -0.000074 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) = -0.320724392571E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.30D-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 0.000384620 0.000409653 -0.000442353 2 6 0.000079612 0.000383807 -0.000325184 3 6 -0.000011725 0.000344682 -0.000015550 4 6 -0.000001809 0.000163611 -0.000037848 5 6 -0.000528059 0.000211766 -0.000127504 6 6 -0.000348558 0.000351681 -0.000333795 7 1 0.000046126 0.000056363 -0.000049338 8 1 -0.000009795 0.000001826 0.000007139 9 1 -0.000097279 0.000026634 -0.000021008 10 1 -0.000058334 0.000047106 -0.000037732 11 6 -0.000493430 -0.000275814 0.000651356 12 1 -0.000050946 -0.000031759 0.000075480 13 1 -0.000079042 -0.000060140 0.000072064 14 6 -0.000358848 -0.000262376 0.000684036 15 1 -0.000042287 -0.000099994 0.000101350 16 1 -0.000043455 -0.000023794 0.000069099 17 16 0.001040977 -0.000030014 0.000979332 18 8 -0.000331554 -0.000952300 -0.001422217 19 8 0.000903785 -0.000260938 0.000172673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422217 RMS 0.000399586 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024194311 at pt 36 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 = 0.30478 NET REACTION COORDINATE UP TO THIS POINT = 5.48114 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681643 -1.247695 -0.703256 2 6 0 -1.438269 0.046009 -0.414830 3 6 0 -0.801582 0.841078 0.664673 4 6 0 0.419159 0.162257 1.237970 5 6 0 0.127513 -1.262910 1.568050 6 6 0 -0.452384 -1.987307 0.597701 7 1 0 -1.120239 -1.863301 -1.513896 8 1 0 0.879399 0.729467 2.066387 9 1 0 0.389680 -1.633013 2.551735 10 1 0 -0.735334 -3.026889 0.665861 11 6 0 -1.212532 2.044435 1.072846 12 1 0 -2.064454 2.557509 0.649858 13 1 0 -0.719303 2.613742 1.846853 14 6 0 -2.528098 0.396095 -1.098810 15 1 0 -3.072742 1.314317 -0.922333 16 1 0 -2.952711 -0.201831 -1.893058 17 16 0 1.595372 0.085843 -0.227761 18 8 0 1.710519 1.446066 -0.734820 19 8 0 0.619966 -0.892263 -1.221336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526218 0.000000 3 C 2.499718 1.484195 0.000000 4 C 2.639714 2.489036 1.509859 0.000000 5 C 2.411182 2.845480 2.471047 1.491681 0.000000 6 C 1.513961 2.476199 2.850646 2.406274 1.342612 7 H 1.108366 2.225882 3.487316 3.747719 3.378719 8 H 3.743921 3.463400 2.191564 1.104456 2.187062 9 H 3.448358 3.867948 3.331851 2.224824 1.083210 10 H 2.245639 3.332373 3.868534 3.439596 2.161035 11 C 3.778161 2.501569 1.335498 2.496453 3.602705 12 H 4.268801 2.798804 2.131009 3.500205 4.499266 13 H 4.627652 3.496480 2.132289 2.770670 3.977846 14 C 2.503578 1.333460 2.507736 3.768494 4.112993 15 H 3.511303 2.130180 2.810820 4.264683 4.804761 16 H 2.768973 2.130755 3.501001 4.615778 4.753203 17 S 2.681271 3.039664 2.666872 1.880873 2.683037 18 O 3.602746 3.460840 2.938578 2.684711 3.892001 19 O 1.445311 2.401486 2.929556 2.683379 2.856670 6 7 8 9 10 6 C 0.000000 7 H 2.218164 0.000000 8 H 3.363264 4.851744 0.000000 9 H 2.157045 4.343069 2.461036 0.000000 10 H 1.079554 2.500685 4.321926 2.600975 0.000000 11 C 4.130198 4.687233 2.663163 4.275257 5.109959 12 H 4.822535 5.011680 3.743602 5.215398 5.740411 13 H 4.775068 5.612423 2.480834 4.445405 5.762961 14 C 3.587108 2.694297 4.662686 5.094820 4.247927 15 H 4.480792 3.776171 4.989380 5.722260 5.179951 16 H 3.955179 2.502439 5.588344 5.742477 4.409737 17 S 3.028637 3.581598 2.487968 3.483355 3.989968 18 O 4.271042 4.424032 3.008493 4.693270 5.286910 19 O 2.378645 2.014155 3.675110 3.851988 3.155151 11 12 13 14 15 11 C 0.000000 12 H 1.080710 0.000000 13 H 1.080033 1.801496 0.000000 14 C 3.027182 2.818602 4.106900 0.000000 15 H 2.823861 2.243648 3.859477 1.082087 0.000000 16 H 4.107374 3.856084 5.186761 1.081037 1.804278 17 S 3.662238 4.502629 4.006497 4.225871 4.876767 18 O 3.488542 4.171697 3.732631 4.381871 4.788747 19 O 4.152772 4.754829 4.847627 3.403702 4.312132 16 17 18 19 16 H 0.000000 17 S 4.851909 0.000000 18 O 5.079644 1.456219 0.000000 19 O 3.700261 1.701557 2.625601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3533981 1.1309746 0.9686575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9491699759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000854 -0.000051 0.000538 Rot= 1.000000 -0.000180 -0.000050 -0.000081 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) = -0.322592210508E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-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 0.000201201 0.000217825 -0.000225151 2 6 -0.000032437 0.000242250 -0.000215551 3 6 -0.000053270 0.000254272 0.000018878 4 6 0.000000656 0.000103612 -0.000046614 5 6 -0.000279549 0.000136228 -0.000080142 6 6 -0.000219820 0.000207018 -0.000175377 7 1 0.000028748 0.000033938 -0.000022489 8 1 -0.000004500 0.000002379 -0.000000448 9 1 -0.000052167 0.000021032 -0.000019715 10 1 -0.000034739 0.000033172 -0.000019696 11 6 -0.000323007 -0.000257417 0.000386774 12 1 -0.000031593 -0.000031056 0.000048122 13 1 -0.000054435 -0.000050503 0.000033151 14 6 -0.000131770 -0.000143676 0.000406515 15 1 -0.000002257 -0.000074523 0.000055992 16 1 -0.000019873 -0.000010676 0.000040736 17 16 0.000566321 0.000106339 0.000410106 18 8 -0.000028090 -0.000596637 -0.000743021 19 8 0.000470579 -0.000193576 0.000147929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743021 RMS 0.000221417 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039964944 at pt 73 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 = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78582 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676655 -1.241393 -0.709580 2 6 0 -1.435061 0.051221 -0.418866 3 6 0 -0.802470 0.844744 0.664325 4 6 0 0.419504 0.166603 1.235730 5 6 0 0.119836 -1.257729 1.565834 6 6 0 -0.459036 -1.980856 0.593886 7 1 0 -1.113618 -1.854527 -1.523025 8 1 0 0.878791 0.732196 2.065800 9 1 0 0.374333 -1.627227 2.551680 10 1 0 -0.748547 -3.018544 0.662198 11 6 0 -1.226380 2.038398 1.087520 12 1 0 -2.083250 2.547975 0.670293 13 1 0 -0.739833 2.602956 1.869140 14 6 0 -2.535046 0.392987 -1.090594 15 1 0 -3.086646 1.305310 -0.905371 16 1 0 -2.961553 -0.205835 -1.883131 17 16 0 1.601736 0.084649 -0.223364 18 8 0 1.713476 1.436549 -0.752804 19 8 0 0.630232 -0.896389 -1.218614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526612 0.000000 3 C 2.501082 1.484302 0.000000 4 C 2.639744 2.488054 1.509834 0.000000 5 C 2.410845 2.840790 2.466528 1.492478 0.000000 6 C 1.514327 2.471362 2.847266 2.407358 1.342642 7 H 1.108405 2.225841 3.488176 3.747820 3.379146 8 H 3.743955 3.462832 2.191675 1.104471 2.187642 9 H 3.448081 3.862025 3.325299 2.225217 1.083139 10 H 2.246155 3.326178 3.863665 3.440704 2.161277 11 C 3.780052 2.502323 1.335516 2.496901 3.592427 12 H 4.271050 2.800035 2.131063 3.500632 4.487645 13 H 4.629558 3.497094 2.132325 2.771477 3.966851 14 C 2.503994 1.333413 2.507119 3.767280 4.102422 15 H 3.511707 2.130061 2.809542 4.263104 4.791403 16 H 2.769541 2.130804 3.500698 4.614927 4.743079 17 S 2.680645 3.043267 2.673190 1.879720 2.683139 18 O 3.589703 3.455999 2.947621 2.690984 3.895498 19 O 1.444332 2.408940 2.937624 2.682939 2.853808 6 7 8 9 10 6 C 0.000000 7 H 2.219403 0.000000 8 H 3.364069 4.851854 0.000000 9 H 2.156968 4.343832 2.461185 0.000000 10 H 1.079482 2.502681 4.322774 2.601300 0.000000 11 C 4.121516 4.688552 2.663633 4.259443 5.097243 12 H 4.811883 5.013268 3.744086 5.197272 5.724302 13 H 4.766177 5.613880 2.481605 4.427378 5.749613 14 C 3.575251 2.694211 4.661777 5.080542 4.231123 15 H 4.466653 3.776097 4.988086 5.703450 5.159428 16 H 3.943210 2.502544 5.587682 5.728528 4.391746 17 S 3.030015 3.580875 2.486411 3.483949 3.992224 18 O 4.267557 4.406459 3.022803 4.701026 5.283147 19 O 2.376495 2.012885 3.674430 3.848989 3.153098 11 12 13 14 15 11 C 0.000000 12 H 1.080728 0.000000 13 H 1.079992 1.801395 0.000000 14 C 3.027237 2.819365 4.106918 0.000000 15 H 2.823052 2.243599 3.858669 1.082083 0.000000 16 H 4.107575 3.856794 5.186992 1.081023 1.804223 17 S 3.678831 4.521694 4.025343 4.237939 4.892451 18 O 3.520194 4.204236 3.775423 4.387831 4.804338 19 O 4.168721 4.774368 4.863816 3.420214 4.331371 16 17 18 19 16 H 0.000000 17 S 4.864444 0.000000 18 O 5.082416 1.456169 0.000000 19 O 3.717440 1.701992 2.614000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575716 1.1251556 0.9672829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8827792871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 exo IRC PM6.chk" B after Tr= -0.000901 -0.000049 0.000588 Rot= 1.000000 -0.000182 -0.000045 -0.000106 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) = -0.323432424729E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=1.27D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.94D-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 0.000049083 0.000050890 -0.000033541 2 6 -0.000092964 0.000109555 -0.000091276 3 6 -0.000095227 0.000226551 0.000066517 4 6 0.000000949 0.000053178 -0.000031098 5 6 -0.000049568 0.000064705 -0.000012972 6 6 -0.000051814 0.000073163 -0.000035167 7 1 0.000009924 0.000010553 0.000000117 8 1 0.000000386 0.000004349 -0.000004240 9 1 -0.000012147 0.000014231 -0.000013356 10 1 -0.000006620 0.000019074 -0.000004873 11 6 -0.000102614 -0.000250500 0.000107606 12 1 0.000000005 -0.000034155 0.000021472 13 1 -0.000025928 -0.000043611 -0.000007603 14 6 0.000052007 -0.000032609 0.000112111 15 1 0.000023794 -0.000040779 0.000010304 16 1 0.000001663 -0.000000328 0.000011080 17 16 0.000145617 0.000099819 0.000005496 18 8 0.000087542 -0.000265652 -0.000146239 19 8 0.000065910 -0.000058434 0.000045660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265652 RMS 0.000080523 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.104027443 at pt 149 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 = 0.30112 NET REACTION COORDINATE UP TO THIS POINT = 6.08694 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001279 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04188 -6.08694 2 -0.04179 -5.78582 3 -0.04161 -5.48114 4 -0.04131 -5.17636 5 -0.04090 -4.87175 6 -0.04035 -4.56737 7 -0.03963 -4.26331 8 -0.03870 -3.95975 9 -0.03745 -3.65641 10 -0.03574 -3.35257 11 -0.03346 -3.04843 12 -0.03054 -2.74433 13 -0.02692 -2.44002 14 -0.02262 -2.13532 15 -0.01785 -1.83039 16 -0.01299 -1.52535 17 -0.00847 -1.22027 18 -0.00469 -0.91519 19 -0.00199 -0.61012 20 -0.00046 -0.30507 21 0.00000 0.00000 22 -0.00036 0.30500 23 -0.00126 0.60999 24 -0.00246 0.91501 25 -0.00380 1.22005 26 -0.00518 1.52511 27 -0.00654 1.83019 28 -0.00783 2.13528 29 -0.00906 2.44038 30 -0.01020 2.74548 31 -0.01126 3.05060 32 -0.01224 3.35571 33 -0.01314 3.66082 34 -0.01396 3.96593 35 -0.01471 4.27104 36 -0.01540 4.57614 37 -0.01602 4.88123 38 -0.01659 5.18631 39 -0.01712 5.49139 40 -0.01759 5.79647 41 -0.01803 6.10155 42 -0.01843 6.40664 43 -0.01880 6.71173 44 -0.01913 7.01682 45 -0.01944 7.32192 46 -0.01972 7.62703 47 -0.01998 7.93214 48 -0.02022 8.23725 49 -0.02044 8.54236 50 -0.02064 8.84747 51 -0.02083 9.15257 52 -0.02100 9.45768 53 -0.02116 9.76278 54 -0.02131 10.06788 55 -0.02144 10.37298 56 -0.02157 10.67808 57 -0.02169 10.98318 58 -0.02180 11.28828 59 -0.02191 11.59338 60 -0.02200 11.89849 61 -0.02209 12.20359 62 -0.02218 12.50869 63 -0.02226 12.81379 64 -0.02233 13.11889 65 -0.02240 13.42399 66 -0.02246 13.72909 67 -0.02252 14.03419 68 -0.02258 14.33929 69 -0.02263 14.64439 70 -0.02268 14.94949 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676655 -1.241393 -0.709580 2 6 0 -1.435061 0.051221 -0.418866 3 6 0 -0.802470 0.844744 0.664325 4 6 0 0.419504 0.166603 1.235730 5 6 0 0.119836 -1.257729 1.565834 6 6 0 -0.459036 -1.980856 0.593886 7 1 0 -1.113618 -1.854527 -1.523025 8 1 0 0.878791 0.732196 2.065800 9 1 0 0.374333 -1.627227 2.551680 10 1 0 -0.748547 -3.018544 0.662198 11 6 0 -1.226380 2.038398 1.087520 12 1 0 -2.083250 2.547975 0.670293 13 1 0 -0.739833 2.602956 1.869140 14 6 0 -2.535046 0.392987 -1.090594 15 1 0 -3.086646 1.305310 -0.905371 16 1 0 -2.961553 -0.205835 -1.883131 17 16 0 1.601736 0.084649 -0.223364 18 8 0 1.713476 1.436549 -0.752804 19 8 0 0.630232 -0.896389 -1.218614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526612 0.000000 3 C 2.501082 1.484302 0.000000 4 C 2.639744 2.488054 1.509834 0.000000 5 C 2.410845 2.840790 2.466528 1.492478 0.000000 6 C 1.514327 2.471362 2.847266 2.407358 1.342642 7 H 1.108405 2.225841 3.488176 3.747820 3.379146 8 H 3.743955 3.462832 2.191675 1.104471 2.187642 9 H 3.448081 3.862025 3.325299 2.225217 1.083139 10 H 2.246155 3.326178 3.863665 3.440704 2.161277 11 C 3.780052 2.502323 1.335516 2.496901 3.592427 12 H 4.271050 2.800035 2.131063 3.500632 4.487645 13 H 4.629558 3.497094 2.132325 2.771477 3.966851 14 C 2.503994 1.333413 2.507119 3.767280 4.102422 15 H 3.511707 2.130061 2.809542 4.263104 4.791403 16 H 2.769541 2.130804 3.500698 4.614927 4.743079 17 S 2.680645 3.043267 2.673190 1.879720 2.683139 18 O 3.589703 3.455999 2.947621 2.690984 3.895498 19 O 1.444332 2.408940 2.937624 2.682939 2.853808 6 7 8 9 10 6 C 0.000000 7 H 2.219403 0.000000 8 H 3.364069 4.851854 0.000000 9 H 2.156968 4.343832 2.461185 0.000000 10 H 1.079482 2.502681 4.322774 2.601300 0.000000 11 C 4.121516 4.688552 2.663633 4.259443 5.097243 12 H 4.811883 5.013268 3.744086 5.197272 5.724302 13 H 4.766177 5.613880 2.481605 4.427378 5.749613 14 C 3.575251 2.694211 4.661777 5.080542 4.231123 15 H 4.466653 3.776097 4.988086 5.703450 5.159428 16 H 3.943210 2.502544 5.587682 5.728528 4.391746 17 S 3.030015 3.580875 2.486411 3.483949 3.992224 18 O 4.267557 4.406459 3.022803 4.701026 5.283147 19 O 2.376495 2.012885 3.674430 3.848989 3.153098 11 12 13 14 15 11 C 0.000000 12 H 1.080728 0.000000 13 H 1.079992 1.801395 0.000000 14 C 3.027237 2.819365 4.106918 0.000000 15 H 2.823052 2.243599 3.858669 1.082083 0.000000 16 H 4.107575 3.856794 5.186992 1.081023 1.804223 17 S 3.678831 4.521694 4.025343 4.237939 4.892451 18 O 3.520194 4.204236 3.775423 4.387831 4.804338 19 O 4.168721 4.774368 4.863816 3.420214 4.331371 16 17 18 19 16 H 0.000000 17 S 4.864444 0.000000 18 O 5.082416 1.456169 0.000000 19 O 3.717440 1.701992 2.614000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575716 1.1251556 0.9672829 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59758 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04153 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11640 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.843554 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.045795 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.914683 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.413743 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.095522 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250486 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 0.851043 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821064 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850358 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835789 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357960 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837329 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 0.839194 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.312981 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839248 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843090 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822884 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652841 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 6.572436 Mulliken charges: 1 1 C 0.156446 2 C -0.045795 3 C 0.085317 4 C -0.413743 5 C -0.095522 6 C -0.250486 7 H 0.148957 8 H 0.178936 9 H 0.149642 10 H 0.164211 11 C -0.357960 12 H 0.162671 13 H 0.160806 14 C -0.312981 15 H 0.160752 16 H 0.156910 17 S 1.177116 18 O -0.652841 19 O -0.572436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305403 2 C -0.045795 3 C 0.085317 4 C -0.234806 5 C 0.054120 6 C -0.086275 11 C -0.034483 14 C 0.004681 17 S 1.177116 18 O -0.652841 19 O -0.572436 APT charges: 1 1 C 0.156446 2 C -0.045795 3 C 0.085317 4 C -0.413743 5 C -0.095522 6 C -0.250486 7 H 0.148957 8 H 0.178936 9 H 0.149642 10 H 0.164211 11 C -0.357960 12 H 0.162671 13 H 0.160806 14 C -0.312981 15 H 0.160752 16 H 0.156910 17 S 1.177116 18 O -0.652841 19 O -0.572436 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.305403 2 C -0.045795 3 C 0.085317 4 C -0.234806 5 C 0.054120 6 C -0.086275 11 C -0.034483 14 C 0.004681 17 S 1.177116 18 O -0.652841 19 O -0.572436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1050 Y= -1.5588 Z= 3.1228 Tot= 3.6609 N-N= 3.528827792871D+02 E-N=-6.338403163014D+02 KE=-3.453725310868D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.964 8.751 86.550 12.495 11.322 66.962 This type of calculation cannot be archived. THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 5 minutes 23.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 14:00:19 2017.