Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14928. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp16 15_ex3_da2_endo_ircPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall,phase=(11,13)) pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=300,44=3,57=2,71=1,101=11,102=13/1,23; 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=300,44=3,71=1,101=11,102=13/23(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=300,44=3,71=1,101=11,102=13/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.39963 -0.19337 0. C -1.03315 1.00447 -0.59792 C -0.14752 -1.37097 -1.67696 C -0.94889 -1.41603 -0.5439 H -2.13377 -0.20566 0.80826 H -1.34229 -2.35662 -0.17146 C 0.22388 1.09685 -1.36955 C 0.73263 -0.1932 -1.90904 H 0.05726 -2.27013 -2.26094 H -1.45099 1.94492 -0.23347 O -1.47951 -0.65497 -2.89819 O -3.58652 0.66888 -2.09564 S -2.22554 0.55519 -2.51845 C 0.84821 2.26986 -1.55288 C 1.90384 -0.33042 -2.54518 H 2.59066 0.48723 -2.71449 H 2.26075 -1.27122 -2.93978 H 1.76939 2.37764 -2.10488 H 0.48651 3.20456 -1.15244 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 = 300 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399632 -0.193370 0.000000 2 6 0 -1.033147 1.004474 -0.597924 3 6 0 -0.147519 -1.370973 -1.676962 4 6 0 -0.948891 -1.416029 -0.543897 5 1 0 -2.133766 -0.205663 0.808261 6 1 0 -1.342287 -2.356624 -0.171464 7 6 0 0.223884 1.096852 -1.369548 8 6 0 0.732628 -0.193198 -1.909041 9 1 0 0.057263 -2.270131 -2.260940 10 1 0 -1.450986 1.944916 -0.233470 11 8 0 -1.479506 -0.654973 -2.898190 12 8 0 -3.586516 0.668878 -2.095641 13 16 0 -2.225538 0.555190 -2.518445 14 6 0 0.848213 2.269856 -1.552879 15 6 0 1.903838 -0.330422 -2.545181 16 1 0 2.590657 0.487227 -2.714492 17 1 0 2.260752 -1.271219 -2.939783 18 1 0 1.769393 2.377641 -2.104877 19 1 0 0.486513 3.204561 -1.152435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388040 0.000000 3 C 2.401403 2.755251 0.000000 4 C 1.412050 2.422572 1.388547 0.000000 5 H 1.091966 2.157116 3.388135 2.167313 0.000000 6 H 2.170796 3.402119 2.159977 1.085443 2.492576 7 C 2.485184 1.477858 2.514479 2.893384 3.463800 8 C 2.861987 2.504278 1.488514 2.487256 3.949696 9 H 3.398136 3.831143 1.091536 2.165658 4.299143 10 H 2.151607 1.091718 3.844192 3.412391 2.485233 11 O 2.935807 2.871276 1.943770 2.530505 3.790477 12 O 3.149229 2.979173 4.020321 3.702946 3.362730 13 S 2.754093 2.304789 2.955733 3.068285 3.413838 14 C 3.678549 2.460213 3.776574 4.222958 4.538213 15 C 4.172487 3.768241 2.458580 3.649896 5.250084 16 H 4.873816 4.228399 3.467994 4.567523 5.933806 17 H 4.816897 4.638195 2.721110 4.007873 5.873247 18 H 4.591658 3.465649 4.231994 4.921144 5.513119 19 H 4.053589 2.730793 4.648939 4.876531 4.726502 6 7 8 9 10 6 H 0.000000 7 C 3.976782 0.000000 8 C 3.464803 1.487986 0.000000 9 H 2.516373 3.486964 2.212149 0.000000 10 H 4.303360 2.194328 3.485289 4.914476 0.000000 11 O 3.217061 2.882217 2.466818 2.318724 3.723032 12 O 4.229974 3.902502 4.408288 4.684253 3.107482 13 S 3.842800 2.759172 3.111624 3.641418 2.784310 14 C 5.301973 1.341393 2.491354 4.662449 2.670719 15 C 4.503038 2.498293 1.339865 2.693159 4.666478 16 H 5.479282 2.789647 2.136352 3.771845 4.961371 17 H 4.671572 3.496031 2.135350 2.512771 5.607553 18 H 5.986143 2.137692 2.778929 4.955555 3.749701 19 H 5.935789 2.135076 3.489669 5.602258 2.486987 11 12 13 14 15 11 O 0.000000 12 O 2.614605 0.000000 13 S 1.471484 1.429668 0.000000 14 C 3.972752 4.746003 3.649704 0.000000 15 C 3.417157 5.598631 4.223360 2.976651 0.000000 16 H 4.231382 6.210752 4.820663 2.750131 1.081174 17 H 3.790913 6.218287 4.862108 4.056844 1.080832 18 H 4.514581 5.621896 4.410424 1.079302 2.746916 19 H 4.669999 4.889672 4.029934 1.079285 4.055201 16 17 18 19 16 H 0.000000 17 H 1.803254 0.000000 18 H 2.149365 3.775272 0.000000 19 H 3.775096 5.135674 1.799090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5590220 0.9422995 0.8590210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7688832089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644066347996E-02 A.U. after 20 cycles NFock= 19 Conv=0.96D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.54D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.97D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17073 -1.10935 -1.07009 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77491 -0.74983 -0.71955 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58616 -0.54763 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47357 -0.45719 -0.44427 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35052 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01500 0.01498 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07909 0.09710 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21114 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.27000 0.28013 Alpha virt. eigenvalues -- 0.28581 0.29143 0.32248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996778 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349740 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877120 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353795 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853430 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827418 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.900559 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.008042 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854856 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.828573 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.624175 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628739 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.810131 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400789 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.327610 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839664 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841806 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838103 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838673 Mulliken charges: 1 1 C 0.003222 2 C -0.349740 3 C 0.122880 4 C -0.353795 5 H 0.146570 6 H 0.172582 7 C 0.099441 8 C -0.008042 9 H 0.145144 10 H 0.171427 11 O -0.624175 12 O -0.628739 13 S 1.189869 14 C -0.400789 15 C -0.327610 16 H 0.160336 17 H 0.158194 18 H 0.161897 19 H 0.161327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149792 2 C -0.178313 3 C 0.268024 4 C -0.181213 7 C 0.099441 8 C -0.008042 11 O -0.624175 12 O -0.628739 13 S 1.189869 14 C -0.077564 15 C -0.009081 APT charges: 1 1 C 0.003222 2 C -0.349740 3 C 0.122880 4 C -0.353795 5 H 0.146570 6 H 0.172582 7 C 0.099441 8 C -0.008042 9 H 0.145144 10 H 0.171427 11 O -0.624175 12 O -0.628739 13 S 1.189869 14 C -0.400789 15 C -0.327610 16 H 0.160336 17 H 0.158194 18 H 0.161897 19 H 0.161327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149792 2 C -0.178313 3 C 0.268024 4 C -0.181213 7 C 0.099441 8 C -0.008042 11 O -0.624175 12 O -0.628739 13 S 1.189869 14 C -0.077564 15 C -0.009081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4725 Y= 0.3394 Z= 0.0813 Tot= 2.4970 N-N= 3.477688832089D+02 E-N=-6.237655057924D+02 KE=-3.449023530137D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.265 -15.576 98.078 -20.928 3.373 65.963 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006953 -0.000004317 0.000001801 2 6 0.000015130 0.000013951 -0.000023456 3 6 -0.000040100 0.000008811 -0.000009297 4 6 0.000014324 -0.000011475 0.000008546 5 1 0.000001635 -0.000000309 0.000001018 6 1 -0.000009149 0.000000679 -0.000007191 7 6 0.000014233 0.000000369 0.000019481 8 6 -0.000006074 0.000004703 0.000018908 9 1 0.000020108 0.000007092 -0.000001700 10 1 0.000003473 -0.000001543 0.000004389 11 8 -0.000006123 -0.000027750 0.000000958 12 8 -0.000030629 -0.000007509 -0.000015447 13 16 0.000020250 0.000016620 0.000013894 14 6 0.000000982 0.000000119 -0.000002969 15 6 -0.000003186 -0.000000169 -0.000007649 16 1 -0.000000065 0.000000414 0.000000055 17 1 0.000000308 -0.000000057 0.000000504 18 1 -0.000000996 0.000000340 -0.000001025 19 1 -0.000001073 0.000000030 -0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040100 RMS 0.000011743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 11 13 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3033 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520021 -0.378222 1.746649 2 6 0 -0.163980 0.823475 1.132528 3 6 0 0.713420 -1.542204 0.050766 4 6 0 -0.072897 -1.593531 1.205312 5 1 0 -1.244399 -0.383214 2.563821 6 1 0 -0.449889 -2.538810 1.582036 7 6 0 1.102810 0.917486 0.376909 8 6 0 1.611418 -0.372053 -0.163742 9 1 0 0.921910 -2.445448 -0.526471 10 1 0 -0.577321 1.762204 1.506502 11 8 0 -0.585966 -0.843999 -1.136573 12 8 0 -2.705990 0.486411 -0.347433 13 16 0 -1.341471 0.376963 -0.765306 14 6 0 1.728324 2.089935 0.195438 15 6 0 2.783565 -0.511962 -0.796656 16 1 0 3.474172 0.304098 -0.959899 17 1 0 3.138370 -1.452396 -1.194059 18 1 0 2.651464 2.197373 -0.353095 19 1 0 1.365536 3.024735 0.594552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395702 0.000000 3 C 2.398385 2.745265 0.000000 4 C 1.403546 2.419816 1.397822 0.000000 5 H 1.092025 2.161482 3.389950 2.163985 0.000000 6 H 2.167984 3.404227 2.165940 1.085171 2.498348 7 C 2.487695 1.478024 2.511588 2.893743 3.461762 8 C 2.862283 2.502327 1.490526 2.490630 3.949103 9 H 3.394062 3.823256 1.092025 2.171285 4.300652 10 H 2.154618 1.091751 3.834618 3.406776 2.483090 11 O 2.921347 2.847343 1.893587 2.511865 3.786657 12 O 3.148210 2.960694 3.995774 3.697344 3.371631 13 S 2.748636 2.277637 2.927756 3.061938 3.416193 14 C 3.681455 2.462290 3.774043 4.222815 4.534621 15 C 4.171326 3.767381 2.462727 3.651992 5.247273 16 H 4.872837 4.228966 3.471603 4.568461 5.929074 17 H 4.815126 4.636606 2.727277 4.011127 5.871412 18 H 4.593574 3.467188 4.231259 4.921558 5.508682 19 H 4.057433 2.733931 4.645201 4.875500 4.722700 6 7 8 9 10 6 H 0.000000 7 C 3.976077 0.000000 8 C 3.462884 1.487917 0.000000 9 H 2.517211 3.486853 2.214940 0.000000 10 H 4.303565 2.193712 3.483583 4.907648 0.000000 11 O 3.206515 2.871485 2.449006 2.282663 3.711903 12 O 4.238491 3.900956 4.405759 4.667923 3.097734 13 S 3.847943 2.751605 3.105231 3.625733 2.768380 14 C 5.300240 1.341207 2.490796 4.662741 2.672508 15 C 4.496833 2.499103 1.339434 2.697614 4.666040 16 H 5.471911 2.790458 2.135626 3.776493 4.962238 17 H 4.665040 3.496825 2.135480 2.518833 5.606519 18 H 5.982854 2.137602 2.778399 4.957539 3.751337 19 H 5.934974 2.134687 3.489074 5.601463 2.490046 11 12 13 14 15 11 O 0.000000 12 O 2.624354 0.000000 13 S 1.483030 1.431261 0.000000 14 C 3.967136 4.746487 3.644303 0.000000 15 C 3.402871 5.597657 4.219845 2.977861 0.000000 16 H 4.223040 6.213111 4.820124 2.751727 1.081453 17 H 3.774140 6.215488 4.857917 4.057961 1.080847 18 H 4.510514 5.624031 4.407645 1.079175 2.748581 19 H 4.666075 4.889554 4.023405 1.079239 4.056414 16 17 18 19 16 H 0.000000 17 H 1.803570 0.000000 18 H 2.151639 3.776918 0.000000 19 H 3.776841 5.136806 1.798937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5652638 0.9464106 0.8609330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1059687193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 1.662260 -0.340932 3.301929 Rot= 1.000000 -0.000015 -0.000027 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.603885907935E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-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 -0.000067955 -0.001364682 0.000058407 2 6 -0.001945075 0.000181112 -0.003559576 3 6 -0.003669431 0.002020377 -0.004351707 4 6 -0.000980697 0.000621745 0.000839828 5 1 0.000231168 0.000058801 0.000107945 6 1 0.000263517 0.000023100 0.000080311 7 6 -0.000030989 0.000189660 -0.000055367 8 6 0.000039865 0.000202261 -0.000267640 9 1 -0.000119013 0.000030458 -0.000136414 10 1 -0.000053971 -0.000045431 -0.000070031 11 8 0.004085027 -0.003003283 0.003421547 12 8 0.000175812 -0.000498434 0.000257180 13 16 0.001936594 0.001766977 0.003141183 14 6 0.000091616 0.000055543 0.000174987 15 6 0.000001309 -0.000190546 0.000222611 16 1 0.000044095 -0.000052141 0.000097915 17 1 -0.000027112 -0.000006680 -0.000015381 18 1 0.000033034 0.000001867 0.000058016 19 1 -0.000007792 0.000009296 -0.000003816 ------------------------------------------------------------------- Cartesian Forces: Max 0.004351707 RMS 0.001401030 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 = 0.000005741 at pt 43 Maximum DWI gradient std dev = 0.037581372 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 0.30318 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520062 -0.383541 1.746532 2 6 0 -0.173837 0.823097 1.115691 3 6 0 0.694892 -1.532531 0.030630 4 6 0 -0.076918 -1.590551 1.208095 5 1 0 -1.233495 -0.379953 2.573085 6 1 0 -0.435685 -2.540901 1.588619 7 6 0 1.102789 0.918292 0.376744 8 6 0 1.611466 -0.370756 -0.164919 9 1 0 0.911329 -2.441788 -0.535592 10 1 0 -0.581012 1.759726 1.501684 11 8 0 -0.571387 -0.854288 -1.123694 12 8 0 -2.705543 0.484632 -0.346411 13 16 0 -1.337579 0.379791 -0.759772 14 6 0 1.728889 2.090319 0.196167 15 6 0 2.783845 -0.512880 -0.795740 16 1 0 3.477399 0.301932 -0.954297 17 1 0 3.136899 -1.452946 -1.195599 18 1 0 2.653424 2.197575 -0.349803 19 1 0 1.365043 3.025227 0.593976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404922 0.000000 3 C 2.395956 2.735147 0.000000 4 C 1.393974 2.417360 1.409071 0.000000 5 H 1.091874 2.166610 3.392814 2.160189 0.000000 6 H 2.164777 3.407155 2.173095 1.084747 2.505069 7 C 2.490931 1.478134 2.508527 2.894331 3.459418 8 C 2.863079 2.500511 1.492672 2.494737 3.948487 9 H 3.390184 3.816253 1.092795 2.177540 4.302941 10 H 2.158069 1.091814 3.825034 3.400686 2.480294 11 O 2.909026 2.826042 1.842808 2.494759 3.785440 12 O 3.148089 2.943099 3.971658 3.692228 3.381995 13 S 2.744553 2.251261 2.900457 3.056798 3.419939 14 C 3.685294 2.464090 3.771152 4.223001 4.530750 15 C 4.170812 3.766469 2.467043 3.655229 5.244585 16 H 4.872786 4.229420 3.475296 4.570624 5.924518 17 H 4.813847 4.635020 2.733747 4.015632 5.869807 18 H 4.596498 3.468468 4.230162 4.922573 5.504095 19 H 4.062229 2.736735 4.641080 4.874608 4.718529 6 7 8 9 10 6 H 0.000000 7 C 3.975118 0.000000 8 C 3.460528 1.487882 0.000000 9 H 2.517248 3.486997 2.217378 0.000000 10 H 4.303961 2.192873 3.481879 4.902071 0.000000 11 O 3.196829 2.862904 2.432674 2.250437 3.704831 12 O 4.248582 3.900565 4.404679 4.656339 3.091109 13 S 3.854711 2.745369 3.100651 3.615128 2.755141 14 C 5.298348 1.340990 2.490192 4.663032 2.673819 15 C 4.490368 2.499784 1.338883 2.700866 4.665315 16 H 5.464462 2.791118 2.134791 3.779951 4.962632 17 H 4.658205 3.497518 2.135505 2.523209 5.605307 18 H 5.979401 2.137500 2.777802 4.959144 3.752505 19 H 5.934115 2.134278 3.488459 5.600896 2.492500 11 12 13 14 15 11 O 0.000000 12 O 2.636570 0.000000 13 S 1.497478 1.432894 0.000000 14 C 3.962829 4.747294 3.639086 0.000000 15 C 3.388465 5.597349 4.217143 2.978835 0.000000 16 H 4.214049 6.215439 4.819535 2.753032 1.081701 17 H 3.756987 6.213652 4.854876 4.058846 1.080860 18 H 4.506904 5.626074 4.404602 1.079052 2.749989 19 H 4.663775 4.889644 4.016856 1.079208 4.057403 16 17 18 19 16 H 0.000000 17 H 1.803819 0.000000 18 H 2.153559 3.778284 0.000000 19 H 3.778298 5.137713 1.798792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705633 0.9499826 0.8625108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3899878004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000149 0.000003 0.000103 Rot= 1.000000 -0.000001 -0.000039 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467784448989E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.40D-07 Max=9.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176933 -0.002532783 0.000168136 2 6 -0.004554385 0.000007472 -0.007853771 3 6 -0.008485905 0.004541041 -0.009527612 4 6 -0.001950672 0.001226218 0.001447844 5 1 0.000489610 0.000137524 0.000313031 6 1 0.000606116 -0.000019805 0.000233988 7 6 0.000007117 0.000373173 -0.000106920 8 6 0.000101518 0.000514208 -0.000544173 9 1 -0.000369248 0.000125919 -0.000307633 10 1 -0.000142398 -0.000107821 -0.000187550 11 8 0.009204523 -0.006745505 0.007709635 12 8 0.000330112 -0.001077264 0.000680161 13 16 0.004504301 0.003898985 0.006894792 14 6 0.000219338 0.000146908 0.000361746 15 6 0.000100852 -0.000403607 0.000453293 16 1 0.000115338 -0.000097457 0.000212359 17 1 -0.000060367 -0.000015062 -0.000051804 18 1 0.000081233 0.000003971 0.000124860 19 1 -0.000020150 0.000023884 -0.000020380 ------------------------------------------------------------------- Cartesian Forces: Max 0.009527612 RMS 0.003124962 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 = 0.000004642 at pt 69 Maximum DWI gradient std dev = 0.012278438 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 0.60634 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520295 -0.388875 1.746774 2 6 0 -0.183636 0.822849 1.098946 3 6 0 0.676535 -1.522773 0.010411 4 6 0 -0.080980 -1.587724 1.211059 5 1 0 -1.222072 -0.376418 2.582764 6 1 0 -0.420574 -2.543053 1.595411 7 6 0 1.102862 0.919013 0.376618 8 6 0 1.611720 -0.369587 -0.165927 9 1 0 0.902053 -2.438611 -0.543355 10 1 0 -0.584496 1.757269 1.497142 11 8 0 -0.556607 -0.865255 -1.111487 12 8 0 -2.705179 0.482946 -0.345231 13 16 0 -1.333933 0.382969 -0.754310 14 6 0 1.729386 2.090658 0.196890 15 6 0 2.784162 -0.513728 -0.794844 16 1 0 3.480478 0.299832 -0.949124 17 1 0 3.135512 -1.453441 -1.197044 18 1 0 2.655301 2.197715 -0.346655 19 1 0 1.364511 3.025727 0.593347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414672 0.000000 3 C 2.394386 2.725206 0.000000 4 C 1.384640 2.415361 1.421127 0.000000 5 H 1.091569 2.172166 3.396445 2.156601 0.000000 6 H 2.161791 3.410559 2.181019 1.084299 2.512284 7 C 2.494502 1.478541 2.505631 2.895083 3.456955 8 C 2.864312 2.499022 1.495160 2.499036 3.947876 9 H 3.386618 3.809592 1.093743 2.183650 4.305481 10 H 2.161567 1.091966 3.815658 3.394754 2.477438 11 O 2.897915 2.806210 1.792101 2.478387 3.785405 12 O 3.148059 2.925638 3.947832 3.687294 3.392826 13 S 2.741017 2.225137 2.873784 3.052245 3.424214 14 C 3.689349 2.465907 3.768309 4.223323 4.526584 15 C 4.170713 3.765728 2.471579 3.658709 5.241851 16 H 4.873230 4.230115 3.479180 4.573100 5.919926 17 H 4.812930 4.633553 2.740315 4.020300 5.868174 18 H 4.599708 3.469811 4.229072 4.923745 5.499244 19 H 4.067234 2.739536 4.637022 4.873904 4.714104 6 7 8 9 10 6 H 0.000000 7 C 3.973943 0.000000 8 C 3.457815 1.487879 0.000000 9 H 2.516857 3.487164 2.219670 0.000000 10 H 4.304567 2.192128 3.480328 4.896822 0.000000 11 O 3.187603 2.855155 2.416901 2.219440 3.699102 12 O 4.259365 3.900307 4.403927 4.646167 3.084725 13 S 3.862256 2.739400 3.096677 3.606307 2.742151 14 C 5.296175 1.340741 2.489636 4.663338 2.675043 15 C 4.483505 2.500368 1.338258 2.703841 4.664599 16 H 5.456635 2.791780 2.133958 3.783119 4.963100 17 H 4.650893 3.498087 2.135388 2.527095 5.604084 18 H 5.975577 2.137351 2.777187 4.960654 3.753648 19 H 5.933125 2.133934 3.487946 5.600441 2.494886 11 12 13 14 15 11 O 0.000000 12 O 2.649746 0.000000 13 S 1.513233 1.434453 0.000000 14 C 3.959171 4.748052 3.633856 0.000000 15 C 3.374104 5.597176 4.214786 2.979751 0.000000 16 H 4.204979 6.217763 4.819069 2.754402 1.081914 17 H 3.739656 6.211993 4.852253 4.059665 1.080866 18 H 4.503677 5.628071 4.401532 1.078991 2.751255 19 H 4.662284 4.889686 4.010230 1.079197 4.058352 16 17 18 19 16 H 0.000000 17 H 1.804004 0.000000 18 H 2.155423 3.779511 0.000000 19 H 3.779820 5.138569 1.798707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5753904 0.9533369 0.8639340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6529252868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 -0.000043 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.222389417428E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.72D-04 Max=4.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.56D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.72D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343918 -0.003659897 0.000415761 2 6 -0.007312266 -0.000195766 -0.012378980 3 6 -0.013604274 0.007256718 -0.014921458 4 6 -0.002892882 0.001752847 0.002072919 5 1 0.000787478 0.000236429 0.000562017 6 1 0.000998117 -0.000071463 0.000393921 7 6 0.000115518 0.000523916 -0.000122935 8 6 0.000250315 0.000802847 -0.000713567 9 1 -0.000533644 0.000201464 -0.000428335 10 1 -0.000224879 -0.000165662 -0.000291891 11 8 0.014616365 -0.011182922 0.011730927 12 8 0.000368397 -0.001678303 0.001204010 13 16 0.007039091 0.006676770 0.010843555 14 6 0.000328481 0.000231835 0.000563187 15 6 0.000227853 -0.000603671 0.000686165 16 1 0.000182956 -0.000146431 0.000318651 17 1 -0.000092283 -0.000022459 -0.000085661 18 1 0.000126877 0.000004314 0.000194081 19 1 -0.000037301 0.000039433 -0.000042367 ------------------------------------------------------------------- Cartesian Forces: Max 0.014921458 RMS 0.004946942 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 = 0.000002573 at pt 17 Maximum DWI gradient std dev = 0.006567472 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.90953 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520677 -0.393893 1.747309 2 6 0 -0.193536 0.822552 1.082211 3 6 0 0.658168 -1.512945 -0.009708 4 6 0 -0.084877 -1.585185 1.213897 5 1 0 -1.209904 -0.372539 2.592926 6 1 0 -0.404570 -2.545229 1.602241 7 6 0 1.103034 0.919672 0.376475 8 6 0 1.612086 -0.368500 -0.166803 9 1 0 0.893932 -2.435609 -0.550048 10 1 0 -0.588108 1.754806 1.492449 11 8 0 -0.541834 -0.876804 -1.099851 12 8 0 -2.704872 0.481240 -0.343953 13 16 0 -1.330367 0.386474 -0.748820 14 6 0 1.729825 2.090983 0.197653 15 6 0 2.784502 -0.514542 -0.793923 16 1 0 3.483537 0.297661 -0.944112 17 1 0 3.134079 -1.453900 -1.198470 18 1 0 2.657231 2.197775 -0.343432 19 1 0 1.363873 3.026293 0.592577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424470 0.000000 3 C 2.393546 2.715186 0.000000 4 C 1.376092 2.413783 1.433368 0.000000 5 H 1.091127 2.177960 3.400577 2.153583 0.000000 6 H 2.159345 3.414222 2.189383 1.083835 2.520040 7 C 2.498214 1.479388 2.502932 2.895983 3.454294 8 C 2.865859 2.497781 1.498130 2.503266 3.947119 9 H 3.383426 3.802955 1.094925 2.189243 4.308209 10 H 2.164811 1.092282 3.806294 3.389155 2.474526 11 O 2.887901 2.787565 1.741578 2.462528 3.786450 12 O 3.148006 2.908135 3.924097 3.682579 3.404281 13 S 2.737742 2.198915 2.847517 3.048105 3.428977 14 C 3.693345 2.467930 3.765600 4.223755 4.521978 15 C 4.170925 3.765157 2.476509 3.662096 5.238911 16 H 4.873984 4.231118 3.483405 4.575554 5.915082 17 H 4.812324 4.632144 2.747139 4.024727 5.866363 18 H 4.602938 3.471392 4.228128 4.924959 5.493946 19 H 4.072174 2.742578 4.633082 4.873463 4.709330 6 7 8 9 10 6 H 0.000000 7 C 3.972519 0.000000 8 C 3.454644 1.487841 0.000000 9 H 2.516042 3.487130 2.221612 0.000000 10 H 4.305350 2.191530 3.478850 4.891606 0.000000 11 O 3.178645 2.848237 2.401733 2.189425 3.694256 12 O 4.270664 3.900178 4.403359 4.637011 3.078155 13 S 3.870332 2.733501 3.093018 3.598773 2.728840 14 C 5.293672 1.340453 2.489125 4.663454 2.676252 15 C 4.476099 2.500827 1.337597 2.706330 4.663896 16 H 5.448239 2.792426 2.133145 3.785776 4.963707 17 H 4.642953 3.498491 2.135156 2.530308 5.602812 18 H 5.971294 2.137134 2.776561 4.961870 3.754850 19 H 5.932003 2.133679 3.487532 5.599893 2.497334 11 12 13 14 15 11 O 0.000000 12 O 2.663531 0.000000 13 S 1.529993 1.436023 0.000000 14 C 3.956224 4.748805 3.628489 0.000000 15 C 3.359961 5.597078 4.212601 2.980658 0.000000 16 H 4.196097 6.220153 4.818682 2.755927 1.082073 17 H 3.722244 6.210339 4.849787 4.060453 1.080859 18 H 4.501024 5.630155 4.398418 1.079008 2.752418 19 H 4.661566 4.889690 4.003363 1.079208 4.059320 16 17 18 19 16 H 0.000000 17 H 1.804102 0.000000 18 H 2.157321 3.780635 0.000000 19 H 3.781510 5.139416 1.798701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5798788 0.9565507 0.8652380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9027256478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000205 -0.000001 0.000135 Rot= 1.000000 0.000012 -0.000045 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127658661103E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000553750 -0.004370238 0.000751955 2 6 -0.009854284 -0.000440617 -0.016381528 3 6 -0.018019882 0.009605791 -0.019445139 4 6 -0.003561284 0.002036107 0.002449980 5 1 0.001088969 0.000343246 0.000804017 6 1 0.001388449 -0.000114034 0.000528970 7 6 0.000214372 0.000626386 -0.000208246 8 6 0.000375082 0.001018719 -0.000831931 9 1 -0.000629235 0.000262770 -0.000494466 10 1 -0.000320755 -0.000215569 -0.000415798 11 8 0.019148339 -0.015418688 0.014772713 12 8 0.000426265 -0.002300164 0.001722705 13 16 0.009322532 0.009622283 0.014500525 14 6 0.000390989 0.000308732 0.000800405 15 6 0.000347828 -0.000790698 0.000939372 16 1 0.000249080 -0.000198942 0.000418217 17 1 -0.000127279 -0.000030481 -0.000115921 18 1 0.000173841 -0.000000809 0.000274243 19 1 -0.000059279 0.000056207 -0.000070072 ------------------------------------------------------------------- Cartesian Forces: Max 0.019445139 RMS 0.006535847 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 = 0.000006738 at pt 27 Maximum DWI gradient std dev = 0.005461619 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.21273 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521181 -0.398384 1.748062 2 6 0 -0.203724 0.822079 1.065339 3 6 0 0.639775 -1.503112 -0.029542 4 6 0 -0.088479 -1.582979 1.216401 5 1 0 -1.196792 -0.368224 2.603615 6 1 0 -0.387497 -2.547374 1.609053 7 6 0 1.103236 0.920282 0.376220 8 6 0 1.612466 -0.367467 -0.167620 9 1 0 0.886699 -2.432619 -0.555909 10 1 0 -0.592228 1.752323 1.487099 11 8 0 -0.527254 -0.888848 -1.088772 12 8 0 -2.704548 0.479412 -0.342580 13 16 0 -1.326739 0.390319 -0.743191 14 6 0 1.730206 2.091304 0.198518 15 6 0 2.784864 -0.515371 -0.792921 16 1 0 3.486726 0.295282 -0.938973 17 1 0 3.132500 -1.454363 -1.199924 18 1 0 2.659344 2.197722 -0.339849 19 1 0 1.363080 3.026953 0.591626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434022 0.000000 3 C 2.393349 2.704953 0.000000 4 C 1.368634 2.412551 1.445375 0.000000 5 H 1.090564 2.183872 3.405065 2.151360 0.000000 6 H 2.157627 3.417983 2.197900 1.083349 2.528400 7 C 2.501912 1.480768 2.500456 2.896965 3.451328 8 C 2.867620 2.496748 1.501626 2.507229 3.946096 9 H 3.380609 3.796119 1.096365 2.194070 4.311061 10 H 2.167646 1.092782 3.796827 3.383974 2.471604 11 O 2.878927 2.769862 1.691522 2.447073 3.788542 12 O 3.147761 2.890290 3.900371 3.678001 3.416413 13 S 2.734468 2.172178 2.821622 3.044206 3.434149 14 C 3.697077 2.470303 3.763094 4.224223 4.516756 15 C 4.171357 3.764779 2.481891 3.665141 5.235618 16 H 4.874900 4.232517 3.488038 4.577728 5.909781 17 H 4.811975 4.630766 2.754241 4.028632 5.864246 18 H 4.605962 3.473343 4.227425 4.926069 5.487973 19 H 4.076851 2.746042 4.629310 4.873278 4.704070 6 7 8 9 10 6 H 0.000000 7 C 3.970743 0.000000 8 C 3.450857 1.487742 0.000000 9 H 2.514718 3.486789 2.223141 0.000000 10 H 4.306296 2.191105 3.477396 4.886189 0.000000 11 O 3.169937 2.842122 2.387207 2.160193 3.689867 12 O 4.282409 3.900033 4.402774 4.628443 3.070818 13 S 3.878823 2.727402 3.089408 3.592124 2.714545 14 C 5.290710 1.340135 2.488670 4.663319 2.677508 15 C 4.467929 2.501173 1.336935 2.708329 4.663226 16 H 5.439001 2.793095 2.132386 3.787917 4.964540 17 H 4.634156 3.498726 2.134830 2.532856 5.601476 18 H 5.966356 2.136839 2.775935 4.962763 3.756174 19 H 5.930666 2.133537 3.487225 5.599170 2.499956 11 12 13 14 15 11 O 0.000000 12 O 2.677601 0.000000 13 S 1.547537 1.437632 0.000000 14 C 3.954055 4.749528 3.622854 0.000000 15 C 3.346213 5.596967 4.210466 2.981612 0.000000 16 H 4.187677 6.222657 4.818382 2.757707 1.082173 17 H 3.704856 6.208514 4.847295 4.061260 1.080837 18 H 4.499134 5.632400 4.395253 1.079103 2.753526 19 H 4.661609 4.889611 3.996085 1.079238 4.060358 16 17 18 19 16 H 0.000000 17 H 1.804115 0.000000 18 H 2.159350 3.781711 0.000000 19 H 3.783469 5.140302 1.798770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5841480 0.9597006 0.8664581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1461893591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 -0.000046 -0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558817326686E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.95D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.93D-08 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000740615 -0.004451542 0.001047797 2 6 -0.011897233 -0.000778637 -0.019336706 3 6 -0.020910238 0.011104593 -0.022160163 4 6 -0.003775568 0.002043022 0.002415534 5 1 0.001358304 0.000445039 0.000997351 6 1 0.001723067 -0.000132955 0.000615241 7 6 0.000227942 0.000675028 -0.000408155 8 6 0.000389801 0.001145506 -0.000928027 9 1 -0.000657406 0.000306602 -0.000509370 10 1 -0.000436714 -0.000250812 -0.000567900 11 8 0.021768416 -0.018595731 0.016277874 12 8 0.000575347 -0.002938376 0.002158424 13 16 0.011257457 0.012263174 0.017467677 14 6 0.000393182 0.000368086 0.001078692 15 6 0.000441469 -0.000969309 0.001211943 16 1 0.000311377 -0.000253741 0.000512067 17 1 -0.000164803 -0.000040035 -0.000140651 18 1 0.000222173 -0.000012488 0.000369584 19 1 -0.000085959 0.000072579 -0.000101211 ------------------------------------------------------------------- Cartesian Forces: Max 0.022160163 RMS 0.007619693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009401 at pt 28 Maximum DWI gradient std dev = 0.004707744 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.51594 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521769 -0.402246 1.748944 2 6 0 -0.214419 0.821327 1.048074 3 6 0 0.621476 -1.493389 -0.048887 4 6 0 -0.091707 -1.581079 1.218461 5 1 0 -1.182457 -0.363353 2.614892 6 1 0 -0.369104 -2.549411 1.615849 7 6 0 1.103380 0.920859 0.375764 8 6 0 1.612768 -0.366468 -0.168440 9 1 0 0.880200 -2.429580 -0.561102 10 1 0 -0.597231 1.749799 1.480593 11 8 0 -0.513132 -0.901311 -1.078338 12 8 0 -2.704117 0.477346 -0.341096 13 16 0 -1.322901 0.394559 -0.737286 14 6 0 1.730521 2.091630 0.199558 15 6 0 2.785252 -0.516270 -0.791772 16 1 0 3.490197 0.292557 -0.933405 17 1 0 3.130683 -1.454882 -1.201445 18 1 0 2.661776 2.197525 -0.335576 19 1 0 1.362063 3.027725 0.590456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443196 0.000000 3 C 2.393699 2.694430 0.000000 4 C 1.362355 2.411564 1.456877 0.000000 5 H 1.089903 2.189859 3.409820 2.150026 0.000000 6 H 2.156696 3.421720 2.206304 1.082836 2.537416 7 C 2.505462 1.482734 2.498229 2.897940 3.447889 8 C 2.869476 2.495872 1.505624 2.510778 3.944646 9 H 3.378152 3.788935 1.098069 2.198045 4.314022 10 H 2.170024 1.093470 3.787191 3.379203 2.468711 11 O 2.871003 2.752878 1.642456 2.432070 3.791746 12 O 3.147156 2.871710 3.876694 3.673421 3.429299 13 S 2.730942 2.144381 2.796219 3.040383 3.439658 14 C 3.700382 2.473144 3.760860 4.224626 4.510678 15 C 4.171885 3.764601 2.487682 3.667662 5.231774 16 H 4.875820 4.234387 3.493069 4.579418 5.903755 17 H 4.811782 4.629381 2.761520 4.031832 5.861659 18 H 4.608578 3.475759 4.227039 4.926920 5.481011 19 H 4.081130 2.750073 4.625765 4.873285 4.698120 6 7 8 9 10 6 H 0.000000 7 C 3.968474 0.000000 8 C 3.446265 1.487564 0.000000 9 H 2.512814 3.486110 2.224246 0.000000 10 H 4.307382 2.190859 3.475916 4.880422 0.000000 11 O 3.161585 2.836869 2.373484 2.131786 3.685591 12 O 4.294552 3.899696 4.401970 4.620168 3.062133 13 S 3.887664 2.720792 3.085596 3.586148 2.698565 14 C 5.287113 1.339799 2.488280 4.662938 2.678867 15 C 4.458729 2.501434 1.336301 2.709831 4.662606 16 H 5.428599 2.793848 2.131718 3.789554 4.965683 17 H 4.624246 3.498813 2.134434 2.534709 5.600058 18 H 5.960511 2.136464 2.775322 4.963363 3.757665 19 H 5.928981 2.133518 3.487023 5.598255 2.502853 11 12 13 14 15 11 O 0.000000 12 O 2.691586 0.000000 13 S 1.565670 1.439298 0.000000 14 C 3.952809 4.750183 3.616782 0.000000 15 C 3.333124 5.596745 4.208266 2.982673 0.000000 16 H 4.180069 6.225312 4.818172 2.759842 1.082224 17 H 3.687681 6.206336 4.844614 4.062143 1.080808 18 H 4.498280 5.634879 4.392005 1.079267 2.754641 19 H 4.662463 4.889381 3.988169 1.079276 4.061518 16 17 18 19 16 H 0.000000 17 H 1.804061 0.000000 18 H 2.161617 3.782813 0.000000 19 H 3.785797 5.141274 1.798894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5883039 0.9628587 0.8676247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3885129970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 -0.000046 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103444475270E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.44D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000835751 -0.003947680 0.001185624 2 6 -0.013262146 -0.001197819 -0.021019589 3 6 -0.021692515 0.011427071 -0.022561085 4 6 -0.003516139 0.001859367 0.002013738 5 1 0.001568504 0.000531510 0.001112028 6 1 0.001960811 -0.000120575 0.000646250 7 6 0.000095875 0.000675967 -0.000720376 8 6 0.000263618 0.001184116 -0.001009422 9 1 -0.000620073 0.000323652 -0.000476635 10 1 -0.000565821 -0.000267629 -0.000738699 11 8 0.021849624 -0.020161474 0.015918251 12 8 0.000848376 -0.003584206 0.002472365 13 16 0.012756932 0.014324425 0.019500595 14 6 0.000333500 0.000399252 0.001392648 15 6 0.000498290 -0.001143652 0.001494694 16 1 0.000364954 -0.000307313 0.000597630 17 1 -0.000201167 -0.000051743 -0.000156607 18 1 0.000269615 -0.000029249 0.000479976 19 1 -0.000116490 0.000085980 -0.000131384 ------------------------------------------------------------------- Cartesian Forces: Max 0.022561085 RMS 0.008048532 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 = 0.000010604 at pt 19 Maximum DWI gradient std dev = 0.004269754 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.81912 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522384 -0.405440 1.749848 2 6 0 -0.225895 0.820205 1.030032 3 6 0 0.603570 -1.483979 -0.067462 4 6 0 -0.094498 -1.579406 1.220044 5 1 0 -1.166493 -0.357743 2.626846 6 1 0 -0.349042 -2.551230 1.622715 7 6 0 1.103342 0.921419 0.375002 8 6 0 1.612909 -0.365483 -0.169319 9 1 0 0.874426 -2.426543 -0.565687 10 1 0 -0.603526 1.747204 1.472383 11 8 0 -0.499881 -0.914134 -1.068785 12 8 0 -2.703477 0.474880 -0.339461 13 16 0 -1.318687 0.399325 -0.730933 14 6 0 1.730755 2.091961 0.200872 15 6 0 2.785668 -0.517308 -0.790389 16 1 0 3.494115 0.289323 -0.927076 17 1 0 3.128534 -1.455520 -1.203050 18 1 0 2.664686 2.197144 -0.330169 19 1 0 1.360720 3.028623 0.589022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451980 0.000000 3 C 2.394501 2.683611 0.000000 4 C 1.357194 2.410706 1.467677 0.000000 5 H 1.089163 2.195928 3.414794 2.149587 0.000000 6 H 2.156531 3.425349 2.214315 1.082302 2.547134 7 C 2.508733 1.485321 2.496294 2.898799 3.443719 8 C 2.871284 2.495095 1.510025 2.513797 3.942546 9 H 3.376039 3.781322 1.100009 2.201202 4.317123 10 H 2.171969 1.094353 3.777400 3.374777 2.465870 11 O 2.864258 2.736427 1.595298 2.417780 3.796265 12 O 3.146004 2.851872 3.853268 3.668640 3.443045 13 S 2.726907 2.114789 2.771660 3.036499 3.445431 14 C 3.703103 2.476560 3.758976 4.224831 4.503381 15 C 4.172352 3.764622 2.493717 3.669502 5.227095 16 H 4.876564 4.236812 3.498398 4.580438 5.896636 17 H 4.811598 4.627934 2.768721 4.034187 5.858367 18 H 4.610567 3.478730 4.227041 4.927330 5.472596 19 H 4.084897 2.754804 4.622534 4.873374 4.691162 6 7 8 9 10 6 H 0.000000 7 C 3.965538 0.000000 8 C 3.440658 1.487299 0.000000 9 H 2.510284 3.485132 2.224957 0.000000 10 H 4.308584 2.190792 3.474366 4.874243 0.000000 11 O 3.153888 2.832684 2.360919 2.104569 3.681168 12 O 4.307069 3.898939 4.400721 4.612031 3.051456 13 S 3.896876 2.713282 3.081331 3.580863 2.680082 14 C 5.282652 1.339455 2.487963 4.662381 2.680386 15 C 4.448180 2.501657 1.335718 2.710814 4.662059 16 H 5.416643 2.794771 2.131174 3.790686 4.967241 17 H 4.612923 3.498784 2.133987 2.535767 5.598541 18 H 5.953433 2.136009 2.774736 4.963766 3.759369 19 H 5.926766 2.133625 3.486923 5.597202 2.506117 11 12 13 14 15 11 O 0.000000 12 O 2.705016 0.000000 13 S 1.584223 1.441042 0.000000 14 C 3.952768 4.750719 3.610039 0.000000 15 C 3.321115 5.596292 4.205887 2.983911 0.000000 16 H 4.173774 6.228151 4.818053 2.762464 1.082236 17 H 3.671038 6.203594 4.841603 4.063177 1.080782 18 H 4.498898 5.637682 4.388625 1.079488 2.755846 19 H 4.664278 4.888904 3.979285 1.079315 4.062866 16 17 18 19 16 H 0.000000 17 H 1.803965 0.000000 18 H 2.164261 3.784050 0.000000 19 H 3.788626 5.142395 1.799054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5924287 0.9660954 0.8687612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6325351580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 -0.000045 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151244272746E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.80D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.62D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.57D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-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 -0.000791637 -0.003037776 0.001094318 2 6 -0.013838487 -0.001627868 -0.021388817 3 6 -0.020087702 0.010425417 -0.020568862 4 6 -0.002856969 0.001599490 0.001422504 5 1 0.001698276 0.000594831 0.001128800 6 1 0.002071795 -0.000074223 0.000629409 7 6 -0.000214037 0.000641105 -0.001119981 8 6 0.000015279 0.001143331 -0.001069902 9 1 -0.000520227 0.000302447 -0.000400517 10 1 -0.000691829 -0.000264061 -0.000904619 11 8 0.019197094 -0.019886445 0.013618275 12 8 0.001240001 -0.004224754 0.002660201 13 16 0.013713551 0.015704097 0.020436028 14 6 0.000214880 0.000391296 0.001732995 15 6 0.000515252 -0.001311482 0.001774952 16 1 0.000402947 -0.000354563 0.000667449 17 1 -0.000230534 -0.000065832 -0.000158631 18 1 0.000312047 -0.000048522 0.000601641 19 1 -0.000149700 0.000093511 -0.000155240 ------------------------------------------------------------------- Cartesian Forces: Max 0.021388817 RMS 0.007795496 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= -0.0014129888 Current lowest Hessian eigenvalue = 0.0001626695 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010724 at pt 19 Maximum DWI gradient std dev = 0.004576711 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 2.12224 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522940 -0.407923 1.750631 2 6 0 -0.238500 0.818619 1.010701 3 6 0 0.586631 -1.475256 -0.084813 4 6 0 -0.096748 -1.577852 1.221178 5 1 0 -1.148354 -0.351116 2.639543 6 1 0 -0.326876 -2.552657 1.629862 7 6 0 1.102937 0.921984 0.373774 8 6 0 1.612792 -0.364490 -0.170315 9 1 0 0.869549 -2.423694 -0.569601 10 1 0 -0.611629 1.744516 1.461809 11 8 0 -0.488186 -0.927248 -1.060592 12 8 0 -2.702483 0.471766 -0.337593 13 16 0 -1.313890 0.404854 -0.723924 14 6 0 1.730872 2.092289 0.202623 15 6 0 2.786119 -0.518582 -0.788635 16 1 0 3.498668 0.285363 -0.919585 17 1 0 3.125949 -1.456381 -1.204704 18 1 0 2.668302 2.196521 -0.322959 19 1 0 1.358879 3.029656 0.587276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460413 0.000000 3 C 2.395663 2.672611 0.000000 4 C 1.353031 2.409868 1.477548 0.000000 5 H 1.088363 2.202099 3.419938 2.150003 0.000000 6 H 2.157061 3.428800 2.221576 1.081770 2.557550 7 C 2.511546 1.488561 2.494721 2.899399 3.438430 8 C 2.872851 2.494359 1.514634 2.516153 3.939468 9 H 3.374290 3.773290 1.102087 2.203649 4.320430 10 H 2.173541 1.095450 3.767598 3.370628 2.463089 11 O 2.859000 2.720413 1.551673 2.404784 3.802466 12 O 3.144033 2.830092 3.830544 3.663408 3.457715 13 S 2.722064 2.082449 2.748683 3.032487 3.451348 14 C 3.705004 2.480655 3.757563 4.224640 4.494302 15 C 4.172528 3.764842 2.499667 3.670467 5.221161 16 H 4.876887 4.239904 3.503795 4.580552 5.887895 17 H 4.811201 4.626355 2.775364 4.035522 5.854016 18 H 4.611608 3.482350 4.227530 4.927043 5.462026 19 H 4.087980 2.760361 4.619772 4.873377 4.682695 6 7 8 9 10 6 H 0.000000 7 C 3.961723 0.000000 8 C 3.433806 1.486943 0.000000 9 H 2.507130 3.483961 2.225345 0.000000 10 H 4.309875 2.190917 3.472720 4.867698 0.000000 11 O 3.147463 2.829971 2.350192 2.079391 3.676420 12 O 4.319899 3.897430 4.398740 4.604012 3.037995 13 S 3.906581 2.704334 3.076336 3.576577 2.658062 14 C 5.277012 1.339107 2.487728 4.661792 2.682127 15 C 4.435913 2.501904 1.335200 2.711212 4.661631 16 H 5.402668 2.795995 2.130784 3.791272 4.969377 17 H 4.599846 3.498684 2.133501 2.535821 5.596921 18 H 5.944685 2.135474 2.774199 4.964144 3.761336 19 H 5.923763 2.133863 3.486925 5.596144 2.509839 11 12 13 14 15 11 O 0.000000 12 O 2.717182 0.000000 13 S 1.603005 1.442886 0.000000 14 C 3.954432 4.751059 3.602291 0.000000 15 C 3.310898 5.595443 4.203213 2.985429 0.000000 16 H 4.169570 6.231190 4.818016 2.765761 1.082220 17 H 3.655506 6.200020 4.838131 4.064464 1.080771 18 H 4.501716 5.640951 4.385054 1.079757 2.757266 19 H 4.667355 4.888031 3.968945 1.079349 4.064497 16 17 18 19 16 H 0.000000 17 H 1.803853 0.000000 18 H 2.167485 3.785579 0.000000 19 H 3.792159 5.143759 1.799231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5965704 0.9694822 0.8698839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8776863598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000331 0.000002 0.000189 Rot= 1.000000 0.000044 -0.000042 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195276501213E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.96D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000588177 -0.001921411 0.000753982 2 6 -0.013527198 -0.001959860 -0.020436005 3 6 -0.016249130 0.008184157 -0.016530529 4 6 -0.001892280 0.001346106 0.000855817 5 1 0.001725524 0.000627844 0.001034445 6 1 0.002031973 0.000004497 0.000580316 7 6 -0.000698462 0.000582451 -0.001575070 8 6 -0.000308396 0.001028343 -0.001100127 9 1 -0.000367873 0.000237409 -0.000288930 10 1 -0.000790171 -0.000238643 -0.001030028 11 8 0.014107369 -0.017849275 0.009651120 12 8 0.001709793 -0.004839777 0.002737607 13 16 0.013978227 0.016369896 0.020091969 14 6 0.000041105 0.000334577 0.002087941 15 6 0.000496675 -0.001460220 0.002037084 16 1 0.000416745 -0.000388722 0.000708859 17 1 -0.000245026 -0.000082234 -0.000139167 18 1 0.000343025 -0.000067277 0.000727166 19 1 -0.000183722 0.000092137 -0.000166450 ------------------------------------------------------------------- Cartesian Forces: Max 0.020436005 RMS 0.006958958 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 = 0.000009802 at pt 29 Maximum DWI gradient std dev = 0.005449366 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30295 NET REACTION COORDINATE UP TO THIS POINT = 2.42519 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523289 -0.409577 1.751059 2 6 0 -0.252536 0.816497 0.989623 3 6 0 0.571655 -1.467871 -0.100175 4 6 0 -0.098206 -1.576287 1.221963 5 1 0 -1.127536 -0.343107 2.652825 6 1 0 -0.302316 -2.553375 1.637668 7 6 0 1.101865 0.922578 0.371815 8 6 0 1.612281 -0.363493 -0.171507 9 1 0 0.865954 -2.421398 -0.572621 10 1 0 -0.622110 1.741764 1.448171 11 8 0 -0.479208 -0.940490 -1.054563 12 8 0 -2.700924 0.467606 -0.335358 13 16 0 -1.308279 0.411502 -0.716084 14 6 0 1.730791 2.092583 0.205079 15 6 0 2.786619 -0.520227 -0.786298 16 1 0 3.504041 0.280400 -0.910482 17 1 0 3.122859 -1.457631 -1.206212 18 1 0 2.672930 2.195575 -0.312909 19 1 0 1.356258 3.030814 0.585213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468451 0.000000 3 C 2.397073 2.661821 0.000000 4 C 1.349760 2.408986 1.486108 0.000000 5 H 1.087527 2.208291 3.425107 2.151190 0.000000 6 H 2.158137 3.431979 2.227609 1.081283 2.568427 7 C 2.513579 1.492428 2.493621 2.899526 3.431501 8 C 2.873856 2.493621 1.519093 2.517617 3.934955 9 H 3.372968 3.765049 1.104097 2.205527 4.323980 10 H 2.174804 1.096800 3.758219 3.366765 2.460352 11 O 2.855753 2.705010 1.514365 2.394154 3.810764 12 O 3.140809 2.805691 3.809352 3.657443 3.473045 13 S 2.716096 2.046473 2.728652 3.028467 3.457116 14 C 3.705635 2.485456 3.756809 4.223729 4.482642 15 C 4.172040 3.765261 2.504967 3.670230 5.213402 16 H 4.876398 4.243780 3.508837 4.579388 5.876855 17 H 4.810225 4.624569 2.780659 4.035514 5.848093 18 H 4.611138 3.486660 4.228646 4.925644 5.448305 19 H 4.090010 2.766761 4.617741 4.873017 4.672001 6 7 8 9 10 6 H 0.000000 7 C 3.956812 0.000000 8 C 3.425548 1.486507 0.000000 9 H 2.503528 3.482785 2.225504 0.000000 10 H 4.311194 2.191277 3.471019 4.861055 0.000000 11 O 3.143373 2.829376 2.342443 2.057868 3.671319 12 O 4.332722 3.894650 4.395602 4.596222 3.020914 13 S 3.916964 2.693235 3.070319 3.573961 2.631430 14 C 5.269797 1.338753 2.487604 4.661415 2.684119 15 C 4.421631 2.502261 1.334767 2.710915 4.661426 16 H 5.386252 2.797701 2.130595 3.791222 4.972318 17 H 4.584772 3.498569 2.132978 2.534542 5.595237 18 H 5.933748 2.134857 2.773770 4.964781 3.763594 19 H 5.919602 2.134224 3.487046 5.595319 2.514018 11 12 13 14 15 11 O 0.000000 12 O 2.726905 0.000000 13 S 1.621668 1.444839 0.000000 14 C 3.958576 4.751076 3.593122 0.000000 15 C 3.303667 5.593951 4.200148 2.987370 0.000000 16 H 4.168645 6.234373 4.818029 2.770000 1.082183 17 H 3.642159 6.195270 4.834136 4.066155 1.080792 18 H 4.507874 5.644882 4.381267 1.080067 2.759095 19 H 4.672157 4.886534 3.956505 1.079376 4.066555 16 17 18 19 16 H 0.000000 17 H 1.803749 0.000000 18 H 2.171574 3.787657 0.000000 19 H 3.796689 5.145505 1.799409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6007027 0.9730805 0.8710008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1178815418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 -0.000034 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232605708584E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.24D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.18D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236009 -0.000785450 0.000206093 2 6 -0.012213595 -0.002049065 -0.018115456 3 6 -0.011054056 0.005179320 -0.011392488 4 6 -0.000722336 0.001140483 0.000492760 5 1 0.001624203 0.000621828 0.000825119 6 1 0.001827296 0.000106066 0.000517085 7 6 -0.001293212 0.000508632 -0.002039201 8 6 -0.000652710 0.000832737 -0.001102626 9 1 -0.000193640 0.000140088 -0.000161717 10 1 -0.000825458 -0.000189699 -0.001064932 11 8 0.007630320 -0.014521847 0.004898727 12 8 0.002176647 -0.005391878 0.002725555 13 16 0.013357858 0.016251156 0.018213942 14 6 -0.000177257 0.000226702 0.002434977 15 6 0.000452384 -0.001565327 0.002259895 16 1 0.000396543 -0.000400836 0.000705722 17 1 -0.000234572 -0.000100326 -0.000088760 18 1 0.000352079 -0.000081454 0.000841787 19 1 -0.000214484 0.000078871 -0.000156481 ------------------------------------------------------------------- Cartesian Forces: Max 0.018213942 RMS 0.005781111 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 = 0.000007798 at pt 33 Maximum DWI gradient std dev = 0.006717413 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30257 NET REACTION COORDINATE UP TO THIS POINT = 2.72776 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523168 -0.410165 1.750773 2 6 0 -0.267784 0.813957 0.967065 3 6 0 0.559882 -1.462689 -0.112601 4 6 0 -0.098359 -1.574571 1.222600 5 1 0 -1.104294 -0.333483 2.665824 6 1 0 -0.275869 -2.552861 1.646591 7 6 0 1.099714 0.923214 0.368745 8 6 0 1.611170 -0.362562 -0.173015 9 1 0 0.864048 -2.420156 -0.574488 10 1 0 -0.635094 1.739156 1.431414 11 8 0 -0.474493 -0.953488 -1.051612 12 8 0 -2.698537 0.461834 -0.332581 13 16 0 -1.301758 0.419614 -0.707579 14 6 0 1.730371 2.092783 0.208633 15 6 0 2.787180 -0.522408 -0.783082 16 1 0 3.510235 0.274233 -0.899485 17 1 0 3.119400 -1.459528 -1.206990 18 1 0 2.678831 2.194257 -0.298715 19 1 0 1.352493 3.031997 0.583056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475769 0.000000 3 C 2.398534 2.652136 0.000000 4 C 1.347320 2.408126 1.492837 0.000000 5 H 1.086695 2.214080 3.429903 2.152929 0.000000 6 H 2.159435 3.434718 2.231975 1.080893 2.578908 7 C 2.514289 1.496654 2.493120 2.898858 3.422501 8 C 2.873783 2.492879 1.522872 2.517777 3.928563 9 H 3.372131 3.757248 1.105712 2.206981 4.327609 10 H 2.175798 1.098422 3.750168 3.363402 2.457590 11 O 2.854983 2.691031 1.486929 2.387313 3.821045 12 O 3.135758 2.778783 3.790709 3.650543 3.487775 13 S 2.708916 2.007247 2.713442 3.024985 3.462079 14 C 3.704239 2.490630 3.756943 4.221596 4.467649 15 C 4.170303 3.765858 2.508890 3.668262 5.203289 16 H 4.874485 4.248380 3.512929 4.576382 5.862988 17 H 4.808100 4.622582 2.783672 4.033623 5.840057 18 H 4.608276 3.491413 4.230584 4.922524 5.430469 19 H 4.090251 2.773529 4.616750 4.871803 4.658346 6 7 8 9 10 6 H 0.000000 7 C 3.950724 0.000000 8 C 3.416035 1.486039 0.000000 9 H 2.500043 3.481860 2.225548 0.000000 10 H 4.312396 2.191937 3.469455 4.854992 0.000000 11 O 3.142889 2.831528 2.339042 2.042169 3.666271 12 O 4.344518 3.889915 4.390748 4.588725 3.000171 13 S 3.928126 2.679394 3.063121 3.573894 2.600177 14 C 5.260679 1.338378 2.487687 4.661589 2.686201 15 C 4.405488 2.502813 1.334440 2.709870 4.661612 16 H 5.367453 2.800035 2.130660 3.790470 4.976228 17 H 4.567949 3.498504 2.132415 2.531695 5.593656 18 H 5.920270 2.134166 2.773630 4.966114 3.765975 19 H 5.913824 2.134665 3.487347 5.595039 2.518264 11 12 13 14 15 11 O 0.000000 12 O 2.732492 0.000000 13 S 1.639553 1.446858 0.000000 14 C 3.966032 4.750593 3.582283 0.000000 15 C 3.300977 5.591492 4.196727 2.989912 0.000000 16 H 4.172349 6.237422 4.818012 2.775422 1.082126 17 H 3.632669 6.189073 4.829827 4.068452 1.080861 18 H 4.518695 5.649648 4.377398 1.080405 2.761634 19 H 4.679114 4.884156 3.941489 1.079401 4.069209 16 17 18 19 16 H 0.000000 17 H 1.803674 0.000000 18 H 2.176844 3.790674 0.000000 19 H 3.802505 5.147817 1.799583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6046481 0.9768918 0.8721154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3407080883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 -0.000017 -0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262196183646E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.11D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-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 0.000209458 0.000174676 -0.000404495 2 6 -0.009871179 -0.001740433 -0.014473702 3 6 -0.006244936 0.002373646 -0.006759500 4 6 0.000485091 0.001005975 0.000394519 5 1 0.001378628 0.000567073 0.000533293 6 1 0.001483634 0.000202950 0.000451808 7 6 -0.001815146 0.000424223 -0.002417084 8 6 -0.000967073 0.000556362 -0.001112475 9 1 -0.000058865 0.000045045 -0.000060293 10 1 -0.000755972 -0.000118808 -0.000955328 11 8 0.001712580 -0.010835623 0.000966905 12 8 0.002513965 -0.005814175 0.002631758 13 16 0.011701112 0.015200294 0.014619682 14 6 -0.000399894 0.000089450 0.002721280 15 6 0.000390407 -0.001598357 0.002415717 16 1 0.000336959 -0.000381663 0.000648569 17 1 -0.000190343 -0.000118707 -0.000002229 18 1 0.000324249 -0.000084317 0.000915901 19 1 -0.000232675 0.000052389 -0.000114326 ------------------------------------------------------------------- Cartesian Forces: Max 0.015200294 RMS 0.004565468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005159 at pt 33 Maximum DWI gradient std dev = 0.007483051 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30211 NET REACTION COORDINATE UP TO THIS POINT = 3.02987 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522205 -0.409447 1.749442 2 6 0 -0.282938 0.811579 0.944783 3 6 0 0.551556 -1.460081 -0.121995 4 6 0 -0.096535 -1.572528 1.223365 5 1 0 -1.080368 -0.322569 2.676877 6 1 0 -0.249036 -2.550566 1.656869 7 6 0 1.096220 0.923871 0.364230 8 6 0 1.609184 -0.361861 -0.175075 9 1 0 0.863462 -2.420228 -0.575467 10 1 0 -0.649305 1.737199 1.413302 11 8 0 -0.474955 -0.965870 -1.051749 12 8 0 -2.695120 0.453793 -0.329116 13 16 0 -1.294609 0.429243 -0.699316 14 6 0 1.729474 2.092832 0.213716 15 6 0 2.787798 -0.525276 -0.778650 16 1 0 3.516859 0.266948 -0.886699 17 1 0 3.116145 -1.462403 -1.205848 18 1 0 2.685900 2.192738 -0.279489 19 1 0 1.347361 3.032944 0.581617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481765 0.000000 3 C 2.399807 2.644776 0.000000 4 C 1.345626 2.407555 1.497551 0.000000 5 H 1.085923 2.218634 3.433773 2.154767 0.000000 6 H 2.160459 3.436893 2.234829 1.080621 2.587566 7 C 2.513135 1.500576 2.493252 2.897030 3.411669 8 C 2.872081 2.492221 1.525608 2.516112 3.920314 9 H 3.371723 3.750996 1.106709 2.208164 4.330865 10 H 2.176518 1.100231 3.744571 3.360941 2.454604 11 O 2.856311 2.679989 1.470514 2.384823 3.831843 12 O 3.128441 2.751264 3.774483 3.642639 3.499451 13 S 2.701190 1.967923 2.703918 3.023106 3.465517 14 C 3.699988 2.495170 3.758110 4.217649 4.449330 15 C 4.166628 3.766540 2.511142 3.663902 5.190806 16 H 4.870399 4.253164 3.515739 4.570848 5.846461 17 H 4.804170 4.620603 2.784216 4.029208 5.829708 18 H 4.602159 3.495775 4.233594 4.917087 5.408479 19 H 4.087682 2.779249 4.616888 4.868988 4.641492 6 7 8 9 10 6 H 0.000000 7 C 3.943646 0.000000 8 C 3.405793 1.485628 0.000000 9 H 2.497592 3.481409 2.225599 0.000000 10 H 4.313290 2.192923 3.468395 4.850553 0.000000 11 O 3.146254 2.836320 2.340303 2.033066 3.662440 12 O 4.353577 3.882777 4.383611 4.580850 2.978005 13 S 3.940063 2.663053 3.054944 3.576604 2.567163 14 C 5.249604 1.337959 2.488202 4.662671 2.687764 15 C 4.388156 2.503526 1.334219 2.708357 4.662310 16 H 5.346970 2.802832 2.130970 3.789234 4.980820 17 H 4.550131 3.498506 2.131811 2.527724 5.592496 18 H 5.904427 2.133420 2.774202 4.968736 3.767845 19 H 5.905949 2.135068 3.487956 5.595542 2.521375 11 12 13 14 15 11 O 0.000000 12 O 2.732540 0.000000 13 S 1.656015 1.448821 0.000000 14 C 3.977005 4.749542 3.570187 0.000000 15 C 3.303674 5.587759 4.193262 2.993214 0.000000 16 H 4.181107 6.239751 4.817849 2.781998 1.082046 17 H 3.628538 6.181526 4.825935 4.071574 1.080979 18 H 4.534776 5.655243 4.373857 1.080733 2.765347 19 H 4.688202 4.880892 3.924290 1.079431 4.072606 16 17 18 19 16 H 0.000000 17 H 1.803630 0.000000 18 H 2.183544 3.795169 0.000000 19 H 3.809646 5.150900 1.799760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6080822 0.9808298 0.8732505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5368292474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000443 -0.000006 0.000363 Rot= 1.000000 0.000084 0.000010 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284660560459E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.51D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.73D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000644554 0.000790952 -0.000822853 2 6 -0.006824857 -0.001013187 -0.009993390 3 6 -0.003317287 0.000641079 -0.003883097 4 6 0.001449760 0.000954374 0.000427958 5 1 0.001024998 0.000461437 0.000251952 6 1 0.001095458 0.000257299 0.000377651 7 6 -0.001974733 0.000337894 -0.002547147 8 6 -0.001206991 0.000258499 -0.001189745 9 1 -0.000017945 -0.000012990 -0.000026382 10 1 -0.000569361 -0.000039466 -0.000697968 11 8 -0.001962579 -0.007665860 -0.000862964 12 8 0.002599207 -0.006020141 0.002424069 13 16 0.009118569 0.013138622 0.009671319 14 6 -0.000531162 -0.000018113 0.002858566 15 6 0.000312615 -0.001554172 0.002477148 16 1 0.000249475 -0.000331075 0.000553308 17 1 -0.000116277 -0.000135242 0.000107408 18 1 0.000250169 -0.000066876 0.000905995 19 1 -0.000223611 0.000016965 -0.000031828 ------------------------------------------------------------------- Cartesian Forces: Max 0.013138622 RMS 0.003443727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003181 at pt 33 Maximum DWI gradient std dev = 0.007839703 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30202 NET REACTION COORDINATE UP TO THIS POINT = 3.33189 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519973 -0.407332 1.747123 2 6 0 -0.296024 0.810381 0.925377 3 6 0 0.545113 -1.459377 -0.129744 4 6 0 -0.092233 -1.569869 1.224398 5 1 0 -1.058007 -0.311324 2.684749 6 1 0 -0.222823 -2.546256 1.668213 7 6 0 1.091659 0.924531 0.358220 8 6 0 1.605971 -0.361529 -0.178188 9 1 0 0.862507 -2.421305 -0.576806 10 1 0 -0.662064 1.736573 1.397160 11 8 0 -0.480291 -0.977592 -1.053571 12 8 0 -2.690604 0.442637 -0.324901 13 16 0 -1.287448 0.440123 -0.692794 14 6 0 1.728162 2.092786 0.220760 15 6 0 2.788476 -0.529048 -0.772577 16 1 0 3.523392 0.258750 -0.872085 17 1 0 3.114027 -1.466706 -1.201097 18 1 0 2.693532 2.191683 -0.255483 19 1 0 1.341126 3.033247 0.582708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486017 0.000000 3 C 2.400800 2.640567 0.000000 4 C 1.344506 2.407600 1.500706 0.000000 5 H 1.085283 2.221314 3.436479 2.156219 0.000000 6 H 2.160907 3.438630 2.236891 1.080443 2.593414 7 C 2.510034 1.503450 2.493960 2.893769 3.400168 8 C 2.868547 2.491748 1.527428 2.512216 3.910972 9 H 3.371645 3.747338 1.107208 2.209255 4.333374 10 H 2.176922 1.101996 3.742032 3.359630 2.451232 11 O 2.858437 2.673394 1.461858 2.385483 3.840926 12 O 3.118873 2.726251 3.758405 3.633462 3.505970 13 S 2.694512 1.933517 2.698779 3.023944 3.467725 14 C 3.692491 2.497674 3.760361 4.211433 4.428739 15 C 4.160474 3.767128 2.512254 3.656460 5.176479 16 H 4.863406 4.257123 3.517552 4.561998 5.827973 17 H 4.797941 4.619033 2.783374 4.021663 5.817265 18 H 4.592595 3.498552 4.238131 4.909156 5.383684 19 H 4.081316 2.781872 4.617889 4.863637 4.621751 6 7 8 9 10 6 H 0.000000 7 C 3.935773 0.000000 8 C 3.395102 1.485328 0.000000 9 H 2.496731 3.481580 2.225829 0.000000 10 H 4.313818 2.194163 3.468102 4.848588 0.000000 11 O 3.152001 2.842931 2.344850 2.028477 3.661395 12 O 4.358432 3.873550 4.373644 4.570581 2.958841 13 S 3.953005 2.645644 3.046200 3.580995 2.537675 14 C 5.236618 1.337479 2.489528 4.665028 2.687747 15 C 4.369726 2.504152 1.334046 2.707087 4.663370 16 H 5.324969 2.805394 2.131371 3.788165 4.985125 17 H 4.531328 3.498494 2.131196 2.523954 5.592030 18 H 5.886747 2.132675 2.776266 4.973486 3.768074 19 H 5.895347 2.135255 3.489070 5.596936 2.521402 11 12 13 14 15 11 O 0.000000 12 O 2.726443 0.000000 13 S 1.670802 1.450585 0.000000 14 C 3.991041 4.748287 3.558058 0.000000 15 C 3.311342 5.582553 4.190323 2.997498 0.000000 16 H 4.194157 6.240750 4.817594 2.789417 1.081956 17 H 3.630444 6.173091 4.823624 4.075817 1.081118 18 H 4.555700 5.661528 4.371202 1.080985 2.771060 19 H 4.699128 4.877485 3.906481 1.079477 4.076955 16 17 18 19 16 H 0.000000 17 H 1.803615 0.000000 18 H 2.192053 3.801949 0.000000 19 H 3.817924 5.155067 1.799943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6106780 0.9847556 0.8744483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7082770860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000439 -0.000002 0.000486 Rot= 1.000000 0.000074 0.000045 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301042870570E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.40D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000969149 0.001029378 -0.000850076 2 6 -0.003794333 -0.000138270 -0.005673938 3 6 -0.002098134 -0.000001430 -0.002515459 4 6 0.001912428 0.000948743 0.000391999 5 1 0.000662899 0.000322580 0.000072123 6 1 0.000759818 0.000259578 0.000277791 7 6 -0.001603253 0.000282305 -0.002286778 8 6 -0.001312500 0.000051181 -0.001336990 9 1 -0.000054108 -0.000028667 -0.000051317 10 1 -0.000323865 0.000023969 -0.000388158 11 8 -0.003462288 -0.005121983 -0.000941041 12 8 0.002389193 -0.005921370 0.002035330 13 16 0.006077654 0.010248855 0.004558585 14 6 -0.000450591 -0.000041974 0.002766957 15 6 0.000232888 -0.001457548 0.002416857 16 1 0.000161633 -0.000266282 0.000454190 17 1 -0.000036265 -0.000145915 0.000205569 18 1 0.000144630 -0.000026473 0.000779250 19 1 -0.000174955 -0.000016678 0.000085105 ------------------------------------------------------------------- Cartesian Forces: Max 0.010248855 RMS 0.002447312 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 = 0.000002011 at pt 33 Maximum DWI gradient std dev = 0.009049014 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30174 NET REACTION COORDINATE UP TO THIS POINT = 3.63363 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516054 -0.403897 1.744506 2 6 0 -0.305136 0.811271 0.911116 3 6 0 0.538730 -1.459366 -0.137282 4 6 0 -0.085571 -1.566285 1.225484 5 1 0 -1.038629 -0.301121 2.689613 6 1 0 -0.197757 -2.540185 1.679368 7 6 0 1.087142 0.925286 0.351330 8 6 0 1.601326 -0.361471 -0.183004 9 1 0 0.859090 -2.422580 -0.580083 10 1 0 -0.670545 1.737799 1.385927 11 8 0 -0.489886 -0.988148 -1.055386 12 8 0 -2.685255 0.427603 -0.320211 13 16 0 -1.281201 0.451451 -0.689492 14 6 0 1.727081 2.092882 0.229975 15 6 0 2.789295 -0.534009 -0.764504 16 1 0 3.529638 0.249664 -0.855201 17 1 0 3.113893 -1.472928 -1.191295 18 1 0 2.700688 2.192262 -0.229277 19 1 0 1.335252 3.032484 0.589226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488509 0.000000 3 C 2.401606 2.639515 0.000000 4 C 1.343817 2.408279 1.502769 0.000000 5 H 1.084838 2.222269 3.438157 2.156996 0.000000 6 H 2.160852 3.440058 2.238481 1.080313 2.596356 7 C 2.505575 1.504925 2.495207 2.889174 3.389771 8 C 2.863633 2.491390 1.528586 2.506200 3.901915 9 H 3.371916 3.746584 1.107468 2.210362 4.335070 10 H 2.176996 1.103369 3.742242 3.359302 2.447913 11 O 2.860321 2.671924 1.457057 2.387485 3.846835 12 O 3.108035 2.707089 3.740079 3.622584 3.507342 13 S 2.690988 1.908958 2.695979 3.027857 3.470382 14 C 3.682304 2.497275 3.763711 4.203124 4.407972 15 C 4.151794 3.767358 2.512913 3.645614 5.161217 16 H 4.853168 4.259199 3.518767 4.549358 5.808454 17 H 4.789392 4.618166 2.782552 4.010749 5.803277 18 H 4.580752 3.498944 4.244633 4.899617 5.359045 19 H 4.070715 2.779977 4.619413 4.855125 4.599985 6 7 8 9 10 6 H 0.000000 7 C 3.927357 0.000000 8 C 3.384069 1.485140 0.000000 9 H 2.497173 3.482491 2.226377 0.000000 10 H 4.314021 2.195458 3.468412 4.849096 0.000000 11 O 3.158011 2.850806 2.350946 2.025647 3.663801 12 O 4.358178 3.863888 4.360762 4.555596 2.947299 13 S 3.966766 2.629996 3.037489 3.585090 2.516934 14 C 5.222169 1.336985 2.492030 4.668940 2.685316 15 C 4.349681 2.504386 1.333859 2.706733 4.664329 16 H 5.301016 2.806772 2.131601 3.787929 4.987859 17 H 4.510740 3.498405 2.130691 2.521816 5.592210 18 H 5.868557 2.132103 2.780699 4.981095 3.765718 19 H 5.881595 2.135050 3.490855 5.599262 2.516776 11 12 13 14 15 11 O 0.000000 12 O 2.713757 0.000000 13 S 1.683004 1.452000 0.000000 14 C 4.007473 4.748112 3.548165 0.000000 15 C 3.323234 5.576091 4.188758 3.002972 0.000000 16 H 4.210562 6.240414 4.817920 2.797190 1.081887 17 H 3.638778 6.164489 4.824095 4.081453 1.081241 18 H 4.580090 5.668392 4.370086 1.081064 2.779725 19 H 4.711832 4.876162 3.891359 1.079557 4.082487 16 17 18 19 16 H 0.000000 17 H 1.803643 0.000000 18 H 2.202867 3.811802 0.000000 19 H 3.826982 5.160674 1.800093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6122288 0.9883120 0.8756384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8523638656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000433 0.000005 0.000634 Rot= 1.000000 0.000040 0.000080 -0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312633330788E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.57D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.35D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001130852 0.000995146 -0.000559179 2 6 -0.001592667 0.000452510 -0.002656218 3 6 -0.001616889 -0.000007669 -0.001819027 4 6 0.001810009 0.000916748 0.000232569 5 1 0.000397529 0.000196132 0.000013146 6 1 0.000502982 0.000221820 0.000164860 7 6 -0.000888952 0.000300042 -0.001694035 8 6 -0.001191071 0.000007084 -0.001423728 9 1 -0.000099974 -0.000015767 -0.000084364 10 1 -0.000125578 0.000052177 -0.000165299 11 8 -0.003667869 -0.003041183 -0.000447510 12 8 0.001915317 -0.005440701 0.001462096 13 16 0.003289426 0.007069961 0.000940032 14 6 -0.000126531 -0.000004501 0.002444424 15 6 0.000178320 -0.001326899 0.002210666 16 1 0.000100410 -0.000212810 0.000372254 17 1 0.000014397 -0.000143359 0.000252776 18 1 0.000061218 0.000017478 0.000557493 19 1 -0.000090927 -0.000036207 0.000199044 ------------------------------------------------------------------- Cartesian Forces: Max 0.007069961 RMS 0.001693998 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 = 0.000000943 at pt 33 Maximum DWI gradient std dev = 0.009992927 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30119 NET REACTION COORDINATE UP TO THIS POINT = 3.93482 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510348 -0.399414 1.742526 2 6 0 -0.309801 0.814131 0.902002 3 6 0 0.531752 -1.458768 -0.145037 4 6 0 -0.077812 -1.561758 1.226107 5 1 0 -1.021651 -0.292559 2.693041 6 1 0 -0.175292 -2.533179 1.688340 7 6 0 1.084138 0.926441 0.344787 8 6 0 1.595804 -0.361242 -0.189508 9 1 0 0.852591 -2.422967 -0.585811 10 1 0 -0.674161 1.740707 1.379344 11 8 0 -0.502498 -0.996310 -1.056428 12 8 0 -2.680045 0.409084 -0.315856 13 16 0 -1.276900 0.461756 -0.689428 14 6 0 1.727599 2.093313 0.240857 15 6 0 2.790448 -0.540220 -0.754685 16 1 0 3.536086 0.239414 -0.836025 17 1 0 3.115475 -1.481117 -1.176986 18 1 0 2.706918 2.194847 -0.205344 19 1 0 1.332614 3.030638 0.602996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489762 0.000000 3 C 2.402311 2.640184 0.000000 4 C 1.343436 2.409089 1.504064 0.000000 5 H 1.084586 2.222457 3.439155 2.157219 0.000000 6 H 2.160591 3.441062 2.239540 1.080195 2.597330 7 C 2.500790 1.505379 2.496853 2.884092 3.381509 8 C 2.858337 2.490829 1.529296 2.499239 3.894211 9 H 3.372466 3.747473 1.107655 2.211420 4.336161 10 H 2.176891 1.104154 3.743608 3.359373 2.445551 11 O 2.861904 2.674001 1.454021 2.389572 3.850104 12 O 3.098094 2.695421 3.719367 3.610191 3.506570 13 S 2.691396 1.895283 2.693696 3.033429 3.474944 14 C 3.671117 2.494878 3.767790 4.194016 4.389074 15 C 4.141394 3.767018 2.513386 3.632353 5.145896 16 H 4.840522 4.259329 3.519560 4.533968 5.788806 17 H 4.779145 4.617669 2.782272 3.997304 5.788401 18 H 4.568937 3.497597 4.252515 4.890383 5.337607 19 H 4.057129 2.774857 4.621223 4.844344 4.577608 6 7 8 9 10 6 H 0.000000 7 C 3.919217 0.000000 8 C 3.373485 1.485059 0.000000 9 H 2.498090 3.483986 2.227136 0.000000 10 H 4.313983 2.196577 3.468750 4.850669 0.000000 11 O 3.162717 2.859683 2.357485 2.023140 3.667931 12 O 4.352873 3.856576 4.346522 4.535737 2.944570 13 S 3.979567 2.619166 3.029798 3.587073 2.505758 14 C 5.207747 1.336576 2.495481 4.673950 2.681219 15 C 4.328495 2.504282 1.333654 2.707129 4.664786 16 H 5.275795 2.806844 2.131540 3.788406 4.988780 17 H 4.488437 3.498351 2.130407 2.521351 5.592523 18 H 5.852128 2.131880 2.787187 4.990740 3.761539 19 H 5.865817 2.134493 3.493162 5.602276 2.508742 11 12 13 14 15 11 O 0.000000 12 O 2.695420 0.000000 13 S 1.691255 1.452978 0.000000 14 C 4.025178 4.751198 3.543222 0.000000 15 C 3.338048 5.569564 4.189455 3.009360 0.000000 16 H 4.229155 6.240164 4.820349 2.804861 1.081860 17 H 3.652301 6.156497 4.827569 4.088157 1.081327 18 H 4.605234 5.676313 4.371355 1.080958 2.790939 19 H 4.726271 4.880396 3.883179 1.079693 4.088962 16 17 18 19 16 H 0.000000 17 H 1.803717 0.000000 18 H 2.215626 3.824097 0.000000 19 H 3.836275 5.167482 1.800187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6131276 0.9909319 0.8765495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9595721247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000444 0.000009 0.000739 Rot= 1.000000 -0.000001 0.000102 0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320936936369E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.42D-07 Max=9.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.59D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001124255 0.000870376 -0.000255015 2 6 -0.000494190 0.000615219 -0.001248845 3 6 -0.001277615 0.000189044 -0.001359049 4 6 0.001359957 0.000823799 0.000031245 5 1 0.000262234 0.000123019 0.000014381 6 1 0.000315204 0.000163814 0.000075389 7 6 -0.000270767 0.000365313 -0.001090214 8 6 -0.000853004 0.000075337 -0.001299430 9 1 -0.000110178 0.000006473 -0.000091210 10 1 -0.000029180 0.000054178 -0.000074584 11 8 -0.003139531 -0.001537252 -0.000152898 12 8 0.001281892 -0.004626818 0.000870314 13 16 0.001256253 0.004345702 -0.000447127 14 6 0.000290792 0.000010458 0.002004864 15 6 0.000148548 -0.001160050 0.001886273 16 1 0.000069759 -0.000181976 0.000304694 17 1 0.000020440 -0.000125300 0.000239247 18 1 0.000045835 0.000032342 0.000344451 19 1 -0.000000705 -0.000043677 0.000247515 ------------------------------------------------------------------- Cartesian Forces: Max 0.004626818 RMS 0.001188465 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 = 0.000000321 at pt 26 Maximum DWI gradient std dev = 0.010284315 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30163 NET REACTION COORDINATE UP TO THIS POINT = 4.23644 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503130 -0.393991 1.741322 2 6 0 -0.311431 0.818225 0.895534 3 6 0 0.524509 -1.456850 -0.152986 4 6 0 -0.070473 -1.556438 1.225781 5 1 0 -1.004749 -0.284495 2.696519 6 1 0 -0.156606 -2.525885 1.694124 7 6 0 1.083127 0.928328 0.339118 8 6 0 1.590454 -0.360413 -0.196778 9 1 0 0.844324 -2.421845 -0.593193 10 1 0 -0.674750 1.744846 1.374421 11 8 0 -0.516025 -1.001523 -1.057216 12 8 0 -2.676252 0.388212 -0.312415 13 16 0 -1.275155 0.470066 -0.690849 14 6 0 1.731063 2.093835 0.252740 15 6 0 2.792121 -0.547520 -0.743689 16 1 0 3.543620 0.227448 -0.815043 17 1 0 3.117419 -1.490953 -1.160228 18 1 0 2.713863 2.197738 -0.184827 19 1 0 1.335496 3.028202 0.622294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490495 0.000000 3 C 2.402938 2.640863 0.000000 4 C 1.343226 2.409595 1.504965 0.000000 5 H 1.084441 2.222662 3.439873 2.157263 0.000000 6 H 2.160388 3.441626 2.240217 1.080089 2.597686 7 C 2.496180 1.505495 2.498658 2.879414 3.374537 8 C 2.853148 2.489880 1.529814 2.492554 3.887417 9 H 3.373096 3.748350 1.107826 2.212340 4.336997 10 H 2.176854 1.104518 3.744603 3.359423 2.444395 11 O 2.863752 2.677046 1.451780 2.391344 3.852727 12 O 3.090653 2.690061 3.697910 3.596915 3.507155 13 S 2.694081 1.888541 2.690927 3.038330 3.480911 14 C 3.660160 2.492418 3.771969 4.185311 4.371862 15 C 4.130076 3.766212 2.513539 3.618173 5.130345 16 H 4.826735 4.258698 3.519973 4.517618 5.768953 17 H 4.767671 4.616868 2.781884 3.982459 5.772547 18 H 4.558087 3.496090 4.260317 4.882231 5.318995 19 H 4.042793 2.769662 4.623251 4.833205 4.555559 6 7 8 9 10 6 H 0.000000 7 C 3.912105 0.000000 8 C 3.364075 1.485065 0.000000 9 H 2.498900 3.485669 2.227859 0.000000 10 H 4.313911 2.197427 3.468707 4.851845 0.000000 11 O 3.165870 2.869035 2.364028 2.020688 3.671593 12 O 4.343590 3.853459 4.333427 4.513281 2.948200 13 S 3.989357 2.613872 3.024155 3.586764 2.500178 14 C 5.194487 1.336297 2.499034 4.679025 2.677293 15 C 4.307187 2.504248 1.333464 2.707334 4.664818 16 H 5.250565 2.806661 2.131359 3.788690 4.989077 17 H 4.465159 3.498471 2.130253 2.520922 5.592439 18 H 5.838036 2.131953 2.793981 5.000249 3.757534 19 H 5.850049 2.133858 3.495510 5.605503 2.500757 11 12 13 14 15 11 O 0.000000 12 O 2.674448 0.000000 13 S 1.695900 1.453611 0.000000 14 C 4.043097 4.759514 3.544620 0.000000 15 C 3.353841 5.564593 4.192971 3.015870 0.000000 16 H 4.248498 6.242218 4.826477 2.812280 1.081858 17 H 3.667706 6.149525 4.833282 4.095017 1.081383 18 H 4.629094 5.687178 4.376434 1.080813 2.802658 19 H 4.742106 4.892581 3.883800 1.079854 4.095540 16 17 18 19 16 H 0.000000 17 H 1.803802 0.000000 18 H 2.228837 3.836757 0.000000 19 H 3.845253 5.174494 1.800280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6143863 0.9922765 0.8768625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0288031188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000498 0.000006 0.000771 Rot= 1.000000 -0.000026 0.000111 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) = -0.326985186644E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.51D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000980888 0.000757016 -0.000115140 2 6 -0.000086132 0.000577435 -0.000742822 3 6 -0.000922848 0.000317907 -0.001005802 4 6 0.000865992 0.000702525 -0.000129533 5 1 0.000199138 0.000091182 0.000013267 6 1 0.000184428 0.000112796 0.000021800 7 6 0.000065962 0.000406132 -0.000691160 8 6 -0.000458175 0.000134376 -0.001001611 9 1 -0.000089327 0.000021179 -0.000076136 10 1 0.000002275 0.000050982 -0.000051616 11 8 -0.002231961 -0.000615603 -0.000146606 12 8 0.000651212 -0.003661409 0.000461151 13 16 -0.000086618 0.002403907 -0.000482687 14 6 0.000617657 -0.000046836 0.001561768 15 6 0.000122986 -0.000953827 0.001515785 16 1 0.000048797 -0.000161005 0.000240113 17 1 0.000006626 -0.000100512 0.000194074 18 1 0.000063992 0.000012552 0.000218226 19 1 0.000065109 -0.000048796 0.000216928 ------------------------------------------------------------------- Cartesian Forces: Max 0.003661409 RMS 0.000831269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012497937 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30206 NET REACTION COORDINATE UP TO THIS POINT = 4.53851 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495007 -0.387461 1.740253 2 6 0 -0.311486 0.823293 0.889544 3 6 0 0.517712 -1.453663 -0.160985 4 6 0 -0.064428 -1.550332 1.224240 5 1 0 -0.986975 -0.275628 2.700058 6 1 0 -0.142156 -2.518297 1.696906 7 6 0 1.083782 0.930949 0.334038 8 6 0 1.586150 -0.359020 -0.203726 9 1 0 0.835947 -2.419391 -0.601116 10 1 0 -0.673768 1.750249 1.368928 11 8 0 -0.528153 -1.003768 -1.058768 12 8 0 -2.674892 0.365977 -0.309534 13 16 0 -1.276430 0.476103 -0.692161 14 6 0 1.738237 2.093793 0.265225 15 6 0 2.794461 -0.555639 -0.731964 16 1 0 3.552505 0.213782 -0.793213 17 1 0 3.118986 -1.502019 -1.142495 18 1 0 2.723928 2.198378 -0.165391 19 1 0 1.344548 3.025583 0.643524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491077 0.000000 3 C 2.403558 2.641156 0.000000 4 C 1.343107 2.409803 1.505683 0.000000 5 H 1.084327 2.223032 3.440555 2.157313 0.000000 6 H 2.160288 3.441907 2.240677 1.080005 2.597999 7 C 2.491630 1.505639 2.500371 2.875344 3.367776 8 C 2.847995 2.488800 1.530238 2.486507 3.880707 9 H 3.373750 3.748822 1.107980 2.213112 4.337801 10 H 2.177071 1.104674 3.745037 3.359473 2.444214 11 O 2.866261 2.679742 1.449915 2.392886 3.856097 12 O 3.085643 2.689351 3.677753 3.583186 3.509753 13 S 2.696851 1.885059 2.687952 3.041050 3.486551 14 C 3.649618 2.491046 3.775683 4.177195 4.355381 15 C 4.118342 3.765322 2.513175 3.604081 5.114337 16 H 4.812722 4.258357 3.519951 4.501602 5.748856 17 H 4.755357 4.615669 2.780707 3.967102 5.755707 18 H 4.547481 3.495352 4.266709 4.874303 5.301160 19 H 4.029348 2.766416 4.625423 4.823012 4.534680 6 7 8 9 10 6 H 0.000000 7 C 3.906101 0.000000 8 C 3.355878 1.485120 0.000000 9 H 2.499475 3.487221 2.228419 0.000000 10 H 4.314007 2.198006 3.468354 4.852443 0.000000 11 O 3.168049 2.877737 2.370037 2.018466 3.674169 12 O 4.331234 3.854997 4.323573 4.491022 2.956000 13 S 3.995079 2.613536 3.021649 3.585291 2.496946 14 C 5.182370 1.336134 2.501867 4.683322 2.674687 15 C 4.286625 2.504541 1.333308 2.706745 4.664706 16 H 5.226420 2.807065 2.131232 3.788165 4.989686 17 H 4.441854 3.498791 2.130099 2.519312 5.591912 18 H 5.824913 2.132108 2.799338 5.007806 3.754902 19 H 5.835624 2.133372 3.497391 5.608525 2.495253 11 12 13 14 15 11 O 0.000000 12 O 2.654437 0.000000 13 S 1.698333 1.454038 0.000000 14 C 4.060095 4.774034 3.552707 0.000000 15 C 3.368588 5.562521 4.199789 3.021504 0.000000 16 H 4.266699 6.248006 4.837110 2.818919 1.081846 17 H 3.681969 6.144286 4.841018 4.100977 1.081428 18 H 4.650580 5.703133 4.387092 1.080720 2.812577 19 H 4.758201 4.913016 3.892741 1.079969 4.101142 16 17 18 19 16 H 0.000000 17 H 1.803860 0.000000 18 H 2.240384 3.847563 0.000000 19 H 3.852987 5.180509 1.800361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6169470 0.9922078 0.8763362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0626114239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000587 -0.000002 0.000754 Rot= 1.000000 -0.000031 0.000117 0.000098 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331350743688E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.53D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000738218 0.000651610 -0.000106775 2 6 0.000033016 0.000499812 -0.000554710 3 6 -0.000581390 0.000328765 -0.000706866 4 6 0.000475802 0.000584535 -0.000207140 5 1 0.000149313 0.000073428 -0.000000938 6 1 0.000097879 0.000077448 -0.000002883 7 6 0.000208581 0.000388891 -0.000460289 8 6 -0.000130637 0.000127497 -0.000672136 9 1 -0.000060544 0.000023747 -0.000054426 10 1 0.000011124 0.000047159 -0.000047016 11 8 -0.001292140 -0.000077301 -0.000256499 12 8 0.000185784 -0.002723420 0.000315930 13 16 -0.000893337 0.001158151 -0.000193440 14 6 0.000760926 -0.000158506 0.001160037 15 6 0.000104062 -0.000724901 0.001153828 16 1 0.000027385 -0.000135034 0.000176637 17 1 -0.000002465 -0.000073967 0.000145987 18 1 0.000075244 -0.000019585 0.000156771 19 1 0.000093180 -0.000048328 0.000153926 ------------------------------------------------------------------- Cartesian Forces: Max 0.002723420 RMS 0.000584482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017221426 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30187 NET REACTION COORDINATE UP TO THIS POINT = 4.84038 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487256 -0.379774 1.738494 2 6 0 -0.310831 0.829256 0.882911 3 6 0 0.512088 -1.449669 -0.168573 4 6 0 -0.060214 -1.543472 1.221564 5 1 0 -0.970116 -0.265480 2.702497 6 1 0 -0.132276 -2.510245 1.697427 7 6 0 1.085699 0.933854 0.329292 8 6 0 1.583544 -0.357526 -0.209488 9 1 0 0.828443 -2.416220 -0.608548 10 1 0 -0.671795 1.757044 1.361816 11 8 0 -0.536868 -1.002887 -1.061877 12 8 0 -2.676183 0.343433 -0.305784 13 16 0 -1.280918 0.479840 -0.692836 14 6 0 1.748921 2.092519 0.277779 15 6 0 2.797643 -0.564042 -0.720078 16 1 0 3.562228 0.199513 -0.772040 17 1 0 3.120592 -1.513531 -1.124730 18 1 0 2.738032 2.195110 -0.145345 19 1 0 1.358899 3.022811 0.663602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491610 0.000000 3 C 2.404218 2.641271 0.000000 4 C 1.343047 2.409841 1.506256 0.000000 5 H 1.084214 2.223510 3.441261 2.157394 0.000000 6 H 2.160232 3.442032 2.240978 1.079948 2.598290 7 C 2.487098 1.505899 2.501615 2.871656 3.361083 8 C 2.843122 2.488060 1.530512 2.481193 3.874185 9 H 3.374431 3.749068 1.108098 2.213755 4.338609 10 H 2.177597 1.104733 3.745220 3.359629 2.444795 11 O 2.869287 2.681424 1.448418 2.394479 3.860308 12 O 3.081153 2.691451 3.660480 3.568822 3.511580 13 S 2.698185 1.883119 2.685653 3.041190 3.490041 14 C 3.639562 2.490903 3.778370 4.169428 4.339652 15 C 4.107199 3.764766 2.512420 3.591184 5.098938 16 H 4.799653 4.258641 3.519563 4.487153 5.729814 17 H 4.743418 4.614535 2.778958 3.952660 5.739267 18 H 4.536668 3.495488 4.270806 4.865760 5.283472 19 H 4.017619 2.765462 4.627384 4.814160 4.516000 6 7 8 9 10 6 H 0.000000 7 C 3.900907 0.000000 8 C 3.348815 1.485192 0.000000 9 H 2.499869 3.488369 2.228822 0.000000 10 H 4.314333 2.198303 3.467990 4.852750 0.000000 11 O 3.170107 2.884274 2.374701 2.016704 3.675556 12 O 4.315993 3.860528 4.318088 4.470990 2.965933 13 S 3.996667 2.617585 3.023235 3.583808 2.494770 14 C 5.171048 1.336047 2.503498 4.686319 2.673490 15 C 4.268075 2.505118 1.333186 2.705688 4.664624 16 H 5.204845 2.808092 2.131184 3.787132 4.990611 17 H 4.420312 3.499237 2.129913 2.516990 5.591222 18 H 5.811613 2.132194 2.802304 5.012530 3.753713 19 H 5.822980 2.133107 3.498490 5.610954 2.492666 11 12 13 14 15 11 O 0.000000 12 O 2.638355 0.000000 13 S 1.699495 1.454365 0.000000 14 C 4.074438 4.793891 3.566897 0.000000 15 C 3.380588 5.563983 4.210118 3.025368 0.000000 16 H 4.281630 6.257465 4.851899 2.823769 1.081807 17 H 3.693471 6.141790 4.851119 4.105132 1.081466 18 H 4.668210 5.724349 4.403846 1.080694 2.819005 19 H 4.772573 4.939702 3.908357 1.080009 4.104883 16 17 18 19 16 H 0.000000 17 H 1.803871 0.000000 18 H 2.248211 3.854810 0.000000 19 H 3.858334 5.184601 1.800415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213723 0.9907624 0.8749347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0684878758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000656 -0.000009 0.000693 Rot= 1.000000 -0.000020 0.000125 0.000139 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334484895646E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000454199 0.000539120 -0.000146658 2 6 0.000053237 0.000411738 -0.000463119 3 6 -0.000318342 0.000277120 -0.000461835 4 6 0.000203939 0.000472483 -0.000210291 5 1 0.000096470 0.000058944 -0.000015548 6 1 0.000043538 0.000053717 -0.000009660 7 6 0.000255143 0.000328666 -0.000314515 8 6 0.000074752 0.000077227 -0.000402081 9 1 -0.000038228 0.000019542 -0.000034969 10 1 0.000012926 0.000041056 -0.000045666 11 8 -0.000575180 0.000216024 -0.000348857 12 8 -0.000032509 -0.001940583 0.000380013 13 16 -0.001215200 0.000446592 -0.000023231 14 6 0.000720633 -0.000255223 0.000817722 15 6 0.000100253 -0.000510984 0.000834486 16 1 0.000012206 -0.000102062 0.000121440 17 1 -0.000002932 -0.000049060 0.000105136 18 1 0.000064978 -0.000042368 0.000119961 19 1 0.000090118 -0.000041948 0.000097671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940583 RMS 0.000428429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022995061 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30169 NET REACTION COORDINATE UP TO THIS POINT = 5.14207 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481462 -0.371243 1.735473 2 6 0 -0.309915 0.835823 0.875270 3 6 0 0.507930 -1.445385 -0.175248 4 6 0 -0.058321 -1.536119 1.218040 5 1 0 -0.957156 -0.254288 2.702587 6 1 0 -0.127325 -2.501837 1.696424 7 6 0 1.088523 0.936474 0.324899 8 6 0 1.582848 -0.356438 -0.213609 9 1 0 0.822066 -2.412956 -0.614743 10 1 0 -0.669175 1.765002 1.352801 11 8 0 -0.541299 -0.999048 -1.066814 12 8 0 -2.679106 0.321516 -0.299256 13 16 0 -1.287944 0.481577 -0.693150 14 6 0 1.761749 2.089904 0.289615 15 6 0 2.801688 -0.572105 -0.708652 16 1 0 3.572051 0.186040 -0.752766 17 1 0 3.122885 -1.524527 -1.107823 18 1 0 2.754891 2.188242 -0.125045 19 1 0 1.376204 3.019830 0.680745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492108 0.000000 3 C 2.404898 2.641282 0.000000 4 C 1.343027 2.409751 1.506693 0.000000 5 H 1.084100 2.224039 3.441965 2.157516 0.000000 6 H 2.160179 3.442036 2.241159 1.079919 2.598550 7 C 2.482880 1.506209 2.502097 2.868217 3.355013 8 C 2.839105 2.487910 1.530596 2.476833 3.868624 9 H 3.375099 3.749145 1.108165 2.214276 4.339373 10 H 2.178351 1.104752 3.745277 3.359867 2.445891 11 O 2.872375 2.681787 1.447408 2.396304 3.864711 12 O 3.074033 2.693899 3.646165 3.552676 3.508237 13 S 2.697392 1.882013 2.684506 3.039032 3.490264 14 C 3.630392 2.491486 3.779740 4.162052 4.325519 15 C 4.097947 3.764724 2.511666 3.580659 5.085909 16 H 4.788827 4.259387 3.519078 4.475434 5.713761 17 H 4.733468 4.613895 2.777400 3.940793 5.725336 18 H 4.526198 3.496098 4.272541 4.856841 5.266948 19 H 4.007836 2.765994 4.628690 4.806581 4.500251 6 7 8 9 10 6 H 0.000000 7 C 3.896325 0.000000 8 C 3.343001 1.485250 0.000000 9 H 2.500147 3.488926 2.229117 0.000000 10 H 4.314811 2.198305 3.467817 4.852872 0.000000 11 O 3.172575 2.887807 2.377584 2.015507 3.675713 12 O 4.297168 3.868174 4.316388 4.453659 2.975361 13 S 3.994729 2.625061 3.028807 3.582822 2.493185 14 C 5.160601 1.335995 2.503963 4.687923 2.673073 15 C 4.252926 2.505788 1.333099 2.704895 4.664606 16 H 5.187350 2.809346 2.131174 3.786323 4.991446 17 H 4.402590 3.499692 2.129734 2.515194 5.590652 18 H 5.798428 2.132172 2.803021 5.014643 3.753317 19 H 5.812143 2.133017 3.498822 5.612532 2.491953 11 12 13 14 15 11 O 0.000000 12 O 2.627404 0.000000 13 S 1.699810 1.454683 0.000000 14 C 4.084796 4.816136 3.585132 0.000000 15 C 3.389118 5.568237 4.223219 3.027260 0.000000 16 H 4.292168 6.269050 4.869337 2.826385 1.081752 17 H 3.701899 6.142048 4.863314 4.107266 1.081486 18 H 4.680878 5.748334 4.424925 1.080714 2.821756 19 H 4.783530 4.968585 3.927849 1.079995 4.106632 16 17 18 19 16 H 0.000000 17 H 1.803844 0.000000 18 H 2.251800 3.858229 0.000000 19 H 3.860967 5.186622 1.800448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275995 0.9883668 0.8729407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0634665896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000650 -0.000003 0.000584 Rot= 1.000000 -0.000001 0.000135 0.000165 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) = -0.336763352841E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.66D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210883 0.000422069 -0.000176541 2 6 0.000048162 0.000324722 -0.000389129 3 6 -0.000159079 0.000211595 -0.000290157 4 6 0.000025967 0.000364150 -0.000184238 5 1 0.000049031 0.000045681 -0.000020468 6 1 0.000010365 0.000037017 -0.000009869 7 6 0.000248585 0.000256434 -0.000211866 8 6 0.000153804 0.000027477 -0.000214920 9 1 -0.000024154 0.000014398 -0.000020815 10 1 0.000012199 0.000032658 -0.000042517 11 8 -0.000157574 0.000329168 -0.000376026 12 8 -0.000043157 -0.001358344 0.000495988 13 16 -0.001160916 0.000098019 0.000013993 14 6 0.000571644 -0.000278126 0.000541987 15 6 0.000097456 -0.000345325 0.000582385 16 1 0.000005903 -0.000070210 0.000080253 17 1 -0.000000530 -0.000030589 0.000073169 18 1 0.000039981 -0.000048163 0.000091028 19 1 0.000071428 -0.000032631 0.000057743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358344 RMS 0.000324943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027894761 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30188 NET REACTION COORDINATE UP TO THIS POINT = 5.44395 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478431 -0.362386 1.731142 2 6 0 -0.308874 0.842645 0.866904 3 6 0 0.504943 -1.441162 -0.180937 4 6 0 -0.059045 -1.528683 1.213830 5 1 0 -0.949627 -0.242693 2.700008 6 1 0 -0.127492 -2.493477 1.694138 7 6 0 1.091902 0.938602 0.320954 8 6 0 1.583649 -0.355937 -0.216099 9 1 0 0.816655 -2.409926 -0.619576 10 1 0 -0.666188 1.773633 1.342381 11 8 0 -0.542000 -0.992997 -1.073403 12 8 0 -2.682049 0.300561 -0.288955 13 16 0 -1.296163 0.481917 -0.693459 14 6 0 1.774961 2.086540 0.299965 15 6 0 2.806296 -0.579565 -0.697910 16 1 0 3.581481 0.173928 -0.735563 17 1 0 3.125888 -1.534571 -1.092171 18 1 0 2.772282 2.179520 -0.105878 19 1 0 1.393786 3.016887 0.694255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492567 0.000000 3 C 2.405582 2.641220 0.000000 4 C 1.343035 2.409558 1.507023 0.000000 5 H 1.084000 2.224589 3.442666 2.157692 0.000000 6 H 2.160109 3.441936 2.241261 1.079911 2.598789 7 C 2.479344 1.506467 2.501938 2.865206 3.350104 8 C 2.836188 2.488199 1.530541 2.473555 3.864453 9 H 3.375727 3.749087 1.108184 2.214682 4.340079 10 H 2.179212 1.104758 3.745257 3.360125 2.447256 11 O 2.875271 2.681179 1.446871 2.398257 3.868817 12 O 3.062062 2.694778 3.633481 3.533362 3.497186 13 S 2.694480 1.881382 2.684193 3.034918 3.487229 14 C 3.622607 2.492200 3.780065 4.155546 4.313805 15 C 4.091073 3.765050 2.511142 3.572919 5.076050 16 H 4.780706 4.260275 3.518694 4.466816 5.701549 17 H 4.726121 4.613753 2.776405 3.932108 5.714840 18 H 4.516975 3.496721 4.272680 4.848589 5.252878 19 H 3.999977 2.766982 4.629277 4.800301 4.487705 6 7 8 9 10 6 H 0.000000 7 C 3.892521 0.000000 8 C 3.338576 1.485285 0.000000 9 H 2.500333 3.488982 2.229337 0.000000 10 H 4.315339 2.198060 3.467808 4.852861 0.000000 11 O 3.175301 2.888762 2.378908 2.014842 3.675007 12 O 4.273765 3.875795 4.316535 4.438128 2.982430 13 S 3.989910 2.634473 3.036970 3.582208 2.491995 14 C 5.151660 1.335953 2.503720 4.688508 2.672780 15 C 4.241705 2.506404 1.333048 2.704631 4.664597 16 H 5.174454 2.810509 2.131181 3.786029 4.991953 17 H 4.389476 3.500087 2.129597 2.514388 5.590268 18 H 5.786679 2.132074 2.802417 5.015115 3.753035 19 H 5.803289 2.133016 3.498676 5.613335 2.491835 11 12 13 14 15 11 O 0.000000 12 O 2.620775 0.000000 13 S 1.699556 1.455057 0.000000 14 C 4.091210 4.837508 3.604651 0.000000 15 C 3.394556 5.573490 4.237562 3.027791 0.000000 16 H 4.298714 6.280708 4.887539 2.827351 1.081703 17 H 3.707702 6.143695 4.876446 4.107979 1.081489 18 H 4.688863 5.771804 4.447398 1.080742 2.822093 19 H 4.790727 4.995754 3.948120 1.079956 4.107039 16 17 18 19 16 H 0.000000 17 H 1.803802 0.000000 18 H 2.252489 3.859053 0.000000 19 H 3.861710 5.187222 1.800457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6350043 0.9857145 0.8707935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0664021212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000565 0.000011 0.000454 Rot= 1.000000 0.000019 0.000143 0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338433586804E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059339 0.000306900 -0.000171612 2 6 0.000039640 0.000243710 -0.000303966 3 6 -0.000081084 0.000153300 -0.000185386 4 6 -0.000072744 0.000263278 -0.000155161 5 1 0.000017741 0.000033069 -0.000018102 6 1 -0.000007867 0.000024771 -0.000009526 7 6 0.000207457 0.000187043 -0.000137692 8 6 0.000152806 -0.000002418 -0.000101581 9 1 -0.000015842 0.000010727 -0.000012178 10 1 0.000010650 0.000023333 -0.000035569 11 8 0.000027096 0.000329071 -0.000341314 12 8 0.000043993 -0.000939291 0.000522386 13 16 -0.000928568 -0.000041043 0.000020385 14 6 0.000398084 -0.000232238 0.000327207 15 6 0.000079938 -0.000231156 0.000403423 16 1 0.000003050 -0.000046579 0.000052923 17 1 0.000000511 -0.000018898 0.000050173 18 1 0.000016034 -0.000041244 0.000064560 19 1 0.000049764 -0.000022336 0.000031031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939291 RMS 0.000243734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032155679 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30231 NET REACTION COORDINATE UP TO THIS POINT = 5.74626 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477800 -0.353717 1.725891 2 6 0 -0.307677 0.849446 0.858438 3 6 0 0.502579 -1.437111 -0.185989 4 6 0 -0.062177 -1.521546 1.208936 5 1 0 -0.946769 -0.231426 2.695426 6 1 0 -0.132267 -2.485626 1.690458 7 6 0 1.095515 0.940348 0.317419 8 6 0 1.585306 -0.355943 -0.217236 9 1 0 0.811834 -2.407123 -0.623566 10 1 0 -0.662933 1.782416 1.331559 11 8 0 -0.540168 -0.985454 -1.081273 12 8 0 -2.683958 0.280341 -0.275399 13 16 0 -1.304488 0.481559 -0.693757 14 6 0 1.787328 2.083151 0.308169 15 6 0 2.811138 -0.586622 -0.687430 16 1 0 3.590473 0.162785 -0.719476 17 1 0 3.129280 -1.543923 -1.077257 18 1 0 2.788516 2.170595 -0.089341 19 1 0 1.409968 3.014397 0.703886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492990 0.000000 3 C 2.406277 2.641152 0.000000 4 C 1.343060 2.409299 1.507280 0.000000 5 H 1.083921 2.225140 3.443376 2.157908 0.000000 6 H 2.160020 3.441763 2.241309 1.079920 2.598998 7 C 2.476635 1.506623 2.501460 2.862861 3.346475 8 C 2.834105 2.488658 1.530424 2.471192 3.861412 9 H 3.376327 3.748984 1.108168 2.214995 4.340743 10 H 2.180100 1.104755 3.745227 3.360373 2.448725 11 O 2.878046 2.680185 1.446668 2.400192 3.872639 12 O 3.045377 2.693730 3.621002 3.510525 3.479300 13 S 2.689943 1.881032 2.684141 3.029192 3.481791 14 C 3.616499 2.492763 3.779817 4.150409 4.304829 15 C 4.086010 3.765502 2.510820 3.567383 5.068703 16 H 4.774667 4.261090 3.518432 4.460672 5.692409 17 H 4.720726 4.613871 2.775847 3.925885 5.707010 18 H 4.509549 3.497160 4.272047 4.841887 5.241849 19 H 3.994040 2.767887 4.629379 4.795525 4.478371 6 7 8 9 10 6 H 0.000000 7 C 3.889728 0.000000 8 C 3.335401 1.485302 0.000000 9 H 2.500439 3.488766 2.229507 0.000000 10 H 4.315854 2.197658 3.467842 4.852802 0.000000 11 O 3.177954 2.887995 2.379177 2.014584 3.673953 12 O 4.245739 3.882198 4.316811 4.423149 2.987154 13 S 3.982809 2.644424 3.046209 3.581651 2.491129 14 C 5.144832 1.335923 2.503207 4.688527 2.672368 15 C 4.233698 2.506934 1.333027 2.704722 4.664529 16 H 5.165332 2.811506 2.131202 3.786088 4.992135 17 H 4.380038 3.500418 2.129504 2.514260 5.589974 18 H 5.777460 2.131950 2.801333 5.014795 3.752618 19 H 5.796729 2.133053 3.498343 5.613624 2.491720 11 12 13 14 15 11 O 0.000000 12 O 2.616774 0.000000 13 S 1.698964 1.455490 0.000000 14 C 4.094402 4.856242 3.623297 0.000000 15 C 3.397857 5.578304 4.251991 3.027721 0.000000 16 H 4.302505 6.291225 4.905397 2.827577 1.081666 17 H 3.711705 6.145295 4.889575 4.108030 1.081483 18 H 4.693050 5.792724 4.468875 1.080758 2.821430 19 H 4.794646 5.019392 3.966982 1.079912 4.106870 16 17 18 19 16 H 0.000000 17 H 1.803763 0.000000 18 H 2.252000 3.858723 0.000000 19 H 3.861638 5.187176 1.800446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6429091 0.9833218 0.8687963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0870339986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000448 0.000020 0.000333 Rot= 1.000000 0.000038 0.000149 0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339622597260E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=5.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004032 0.000196682 -0.000134499 2 6 0.000029484 0.000165053 -0.000207606 3 6 -0.000045848 0.000106046 -0.000122351 4 6 -0.000100225 0.000171829 -0.000122954 5 1 0.000003464 0.000021046 -0.000013489 6 1 -0.000013814 0.000016029 -0.000009447 7 6 0.000149003 0.000123753 -0.000085997 8 6 0.000125527 -0.000017084 -0.000042571 9 1 -0.000010947 0.000008416 -0.000007814 10 1 0.000008650 0.000014211 -0.000025510 11 8 0.000076174 0.000273965 -0.000262600 12 8 0.000134485 -0.000615893 0.000422762 13 16 -0.000671921 -0.000069722 0.000043581 14 6 0.000241459 -0.000158214 0.000161570 15 6 0.000048561 -0.000151376 0.000283669 16 1 -0.000000650 -0.000031441 0.000035859 17 1 -0.000000218 -0.000010999 0.000034670 18 1 0.000000128 -0.000029117 0.000039788 19 1 0.000030720 -0.000013185 0.000012939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671921 RMS 0.000171823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038926091 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30269 NET REACTION COORDINATE UP TO THIS POINT = 6.04896 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478548 -0.345805 1.720231 2 6 0 -0.306249 0.855921 0.850552 3 6 0 0.500386 -1.433194 -0.191001 4 6 0 -0.067020 -1.515103 1.203232 5 1 0 -0.946575 -0.221338 2.689874 6 1 0 -0.140339 -2.478791 1.685100 7 6 0 1.099068 0.941832 0.314037 8 6 0 1.587397 -0.356395 -0.217274 9 1 0 0.807114 -2.404332 -0.627763 10 1 0 -0.659279 1.790784 1.321560 11 8 0 -0.536890 -0.976618 -1.090099 12 8 0 -2.684658 0.260534 -0.259875 13 16 0 -1.312483 0.481215 -0.693705 14 6 0 1.798079 2.080262 0.313252 15 6 0 2.816291 -0.593797 -0.675986 16 1 0 3.599530 0.151715 -0.702368 17 1 0 3.133156 -1.553276 -1.061448 18 1 0 2.802469 2.162480 -0.077246 19 1 0 1.423868 3.012768 0.708876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493376 0.000000 3 C 2.406977 2.641126 0.000000 4 C 1.343094 2.409018 1.507496 0.000000 5 H 1.083859 2.225671 3.444087 2.158136 0.000000 6 H 2.159919 3.441555 2.241329 1.079939 2.599169 7 C 2.474724 1.506700 2.500847 2.861286 3.343983 8 C 2.832343 2.489148 1.530287 2.469319 3.858855 9 H 3.376913 3.748899 1.108130 2.215261 4.341383 10 H 2.180966 1.104738 3.745223 3.360604 2.450195 11 O 2.880848 2.679090 1.446645 2.402105 3.876401 12 O 3.025787 2.691536 3.608042 3.485054 3.457479 13 S 2.684492 1.880863 2.684058 3.022388 3.475066 14 C 3.612260 2.493170 3.779240 4.146964 4.298700 15 C 4.081583 3.765934 2.510620 3.562828 5.062302 16 H 4.769405 4.261757 3.518256 4.455690 5.684500 17 H 4.715945 4.614053 2.775532 3.920633 5.700060 18 H 4.504163 3.497432 4.270995 4.837169 5.234011 19 H 3.990242 2.768639 4.629166 4.792572 4.472448 6 7 8 9 10 6 H 0.000000 7 C 3.888007 0.000000 8 C 3.332966 1.485312 0.000000 9 H 2.500510 3.488415 2.229661 0.000000 10 H 4.316332 2.197181 3.467843 4.852748 0.000000 11 O 3.180489 2.885898 2.378885 2.014564 3.672817 12 O 4.214308 3.887174 4.316581 4.407871 2.990779 13 S 3.974200 2.653920 3.055794 3.580980 2.490570 14 C 5.140466 1.335905 2.502627 4.688188 2.671907 15 C 4.227244 2.507421 1.333026 2.705024 4.664333 16 H 5.158118 2.812414 2.131237 3.786361 4.992021 17 H 4.372171 3.500720 2.129443 2.514528 5.589636 18 H 5.771254 2.131821 2.800132 5.014008 3.752134 19 H 5.792838 2.133112 3.497964 5.613551 2.491611 11 12 13 14 15 11 O 0.000000 12 O 2.613948 0.000000 13 S 1.698219 1.455944 0.000000 14 C 4.094630 4.871839 3.639576 0.000000 15 C 3.400274 5.582426 4.266467 3.027530 0.000000 16 H 4.305048 6.300687 4.923059 2.827720 1.081641 17 H 3.715184 6.146494 4.902866 4.107899 1.081474 18 H 4.693733 5.810277 4.487706 1.080763 2.820593 19 H 4.795423 5.039172 3.982915 1.079870 4.106579 16 17 18 19 16 H 0.000000 17 H 1.803729 0.000000 18 H 2.251501 3.858089 0.000000 19 H 3.861442 5.186952 1.800422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6509317 0.9813754 0.8670200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1251389642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000348 0.000007 0.000234 Rot= 1.000000 0.000057 0.000151 0.000166 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340384226337E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010611 0.000092791 -0.000080625 2 6 0.000016050 0.000087245 -0.000111074 3 6 -0.000024634 0.000066940 -0.000081098 4 6 -0.000074635 0.000089415 -0.000084262 5 1 -0.000000008 0.000009840 -0.000008052 6 1 -0.000010884 0.000009627 -0.000008669 7 6 0.000086235 0.000065494 -0.000051462 8 6 0.000104313 -0.000025362 -0.000020442 9 1 -0.000007383 0.000006851 -0.000005970 10 1 0.000006009 0.000005945 -0.000014150 11 8 0.000057530 0.000192874 -0.000157662 12 8 0.000186592 -0.000333635 0.000240386 13 16 -0.000442941 -0.000051230 0.000076353 14 6 0.000110541 -0.000081678 0.000036434 15 6 0.000006247 -0.000086754 0.000202553 16 1 -0.000007148 -0.000022110 0.000025104 17 1 -0.000002231 -0.000004083 0.000024325 18 1 -0.000008206 -0.000016041 0.000017752 19 1 0.000015162 -0.000006129 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442941 RMS 0.000105993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056608048 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30262 NET REACTION COORDINATE UP TO THIS POINT = 6.35158 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479273 -0.340281 1.714728 2 6 0 -0.304445 0.861103 0.844518 3 6 0 0.498168 -1.429476 -0.196998 4 6 0 -0.072426 -1.510581 1.196186 5 1 0 -0.946535 -0.214797 2.684557 6 1 0 -0.149717 -2.474499 1.677007 7 6 0 1.101993 0.943004 0.310220 8 6 0 1.589851 -0.357449 -0.216107 9 1 0 0.802127 -2.401175 -0.634319 10 1 0 -0.654866 1.797261 1.314813 11 8 0 -0.533108 -0.966164 -1.099601 12 8 0 -2.684516 0.242204 -0.243910 13 16 0 -1.319889 0.481839 -0.692537 14 6 0 1.805311 2.078756 0.311886 15 6 0 2.822661 -0.601888 -0.660457 16 1 0 3.609968 0.139542 -0.679310 17 1 0 3.138897 -1.563633 -1.040728 18 1 0 2.811489 2.156832 -0.074822 19 1 0 1.433154 3.012957 0.705335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493705 0.000000 3 C 2.407578 2.641154 0.000000 4 C 1.343136 2.408815 1.507686 0.000000 5 H 1.083811 2.226114 3.444701 2.158326 0.000000 6 H 2.159842 3.441398 2.241366 1.079954 2.599294 7 C 2.473836 1.506735 2.500108 2.860817 3.342819 8 C 2.830141 2.489609 1.530156 2.467276 3.855834 9 H 3.377468 3.748855 1.108079 2.215569 4.342004 10 H 2.181708 1.104701 3.745249 3.360822 2.451457 11 O 2.883587 2.677833 1.446679 2.404008 3.880119 12 O 3.006434 2.689321 3.595301 3.459645 3.435890 13 S 2.679074 1.880825 2.684029 3.015489 3.468350 14 C 3.610960 2.493481 3.778264 4.146230 4.296813 15 C 4.075870 3.766177 2.510571 3.557299 5.054285 16 H 4.762724 4.262081 3.518202 4.449766 5.674757 17 H 4.709595 4.614120 2.775487 3.913974 5.691033 18 H 4.501908 3.497591 4.269425 4.835529 5.230825 19 H 3.990045 2.769313 4.628565 4.792714 4.471983 6 7 8 9 10 6 H 0.000000 7 C 3.887700 0.000000 8 C 3.330447 1.485330 0.000000 9 H 2.500722 3.487923 2.229848 0.000000 10 H 4.316745 2.196705 3.467744 4.852711 0.000000 11 O 3.183020 2.882026 2.378665 2.014595 3.671612 12 O 4.182775 3.890479 4.316314 4.392783 2.994544 13 S 3.965347 2.661523 3.065612 3.580238 2.490390 14 C 5.139827 1.335886 2.502059 4.687373 2.671623 15 C 4.219649 2.507909 1.333048 2.705674 4.663776 16 H 5.149822 2.813301 2.131298 3.786983 4.991329 17 H 4.362424 3.501039 2.129418 2.515381 5.588991 18 H 5.769478 2.131669 2.798923 5.012584 3.751799 19 H 5.793255 2.133187 3.497606 5.612993 2.491828 11 12 13 14 15 11 O 0.000000 12 O 2.611688 0.000000 13 S 1.697480 1.456330 0.000000 14 C 4.090481 4.882660 3.650463 0.000000 15 C 3.403928 5.587038 4.282080 3.027591 0.000000 16 H 4.308632 6.310360 4.941744 2.828394 1.081631 17 H 3.720760 6.148829 4.917923 4.107921 1.081464 18 H 4.689307 5.822410 4.500606 1.080756 2.820218 19 H 4.791386 5.053052 3.992473 1.079831 4.106486 16 17 18 19 16 H 0.000000 17 H 1.803700 0.000000 18 H 2.252207 3.857724 0.000000 19 H 3.861642 5.186856 1.800390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6587353 0.9800094 0.8653955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1742676814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000271 -0.000057 0.000139 Rot= 1.000000 0.000088 0.000152 0.000142 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340759754076E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004365 0.000003897 -0.000028231 2 6 -0.000000321 0.000017635 -0.000030009 3 6 -0.000001160 0.000035225 -0.000050236 4 6 -0.000026476 0.000023555 -0.000040260 5 1 0.000000581 0.000000570 -0.000002545 6 1 -0.000003980 0.000005021 -0.000006410 7 6 0.000028056 0.000005814 -0.000028520 8 6 0.000120229 -0.000035234 -0.000029752 9 1 -0.000003307 0.000006079 -0.000004466 10 1 0.000002520 -0.000000273 -0.000003624 11 8 0.000015520 0.000098846 -0.000046459 12 8 0.000184021 -0.000083741 0.000050493 13 16 -0.000237108 -0.000029457 0.000088969 14 6 0.000015480 -0.000009517 -0.000040321 15 6 -0.000066108 -0.000019930 0.000142948 16 1 -0.000021679 -0.000018093 0.000017580 17 1 -0.000007437 0.000004509 0.000017258 18 1 -0.000006703 -0.000003286 0.000000036 19 1 0.000003508 -0.000001621 -0.000006449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237108 RMS 0.000055635 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 = 0.000000042 at pt 39 Maximum DWI gradient std dev = 0.125359649 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29883 NET REACTION COORDINATE UP TO THIS POINT = 6.65040 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000707 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 -0.520236 -0.369238 1.748014 2 6 0 -0.143307 0.824753 1.166287 3 6 0 0.750548 -1.560462 0.089972 4 6 0 -0.065878 -1.599247 1.201556 5 1 0 -1.264126 -0.388832 2.547364 6 1 0 -0.475679 -2.535158 1.569698 7 6 0 1.103964 0.915497 0.378657 8 6 0 1.612844 -0.375063 -0.159677 9 1 0 0.951622 -2.455535 -0.500747 10 1 0 -0.565644 1.766907 1.521220 11 8 0 -0.614039 -0.826667 -1.165144 12 8 0 -2.708036 0.490625 -0.349186 13 16 0 -1.350599 0.372696 -0.776922 14 6 0 1.727109 2.089056 0.193467 15 6 0 2.783118 -0.509602 -0.799044 16 1 0 3.466148 0.309636 -0.974423 17 1 0 3.142140 -1.450762 -1.190844 18 1 0 2.646329 2.197189 -0.361997 19 1 0 1.366497 3.023667 0.595240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380615 0.000000 3 C 2.404789 2.765263 0.000000 4 C 1.420556 2.425493 1.379738 0.000000 5 H 1.092115 2.153229 3.386798 2.170737 0.000000 6 H 2.173704 3.400326 2.154821 1.085999 2.486804 7 C 2.482682 1.477932 2.517661 2.893032 3.465893 8 C 2.861705 2.506354 1.486960 2.483887 3.950344 9 H 3.402341 3.839031 1.091116 2.160178 4.297881 10 H 2.148631 1.091788 3.853858 3.418033 2.487581 11 O 2.950344 2.895574 1.993959 2.549241 3.794342 12 O 3.150250 2.997688 4.044950 3.708553 3.353852 13 S 2.759577 2.331945 2.983861 3.074645 3.411492 14 C 3.675648 2.458312 3.779334 4.223107 4.541833 15 C 4.173650 3.769216 2.454790 3.647808 5.252924 16 H 4.874812 4.228020 3.464778 4.566610 5.938546 17 H 4.818671 4.639850 2.715186 4.004624 5.875124 18 H 4.589753 3.464290 4.232989 4.920741 5.517566 19 H 4.049748 2.727788 4.652840 4.877566 4.730340 6 7 8 9 10 6 H 0.000000 7 C 3.977546 0.000000 8 C 3.466797 1.488056 0.000000 9 H 2.516003 3.487179 2.209503 0.000000 10 H 4.303279 2.194981 3.487014 4.921327 0.000000 11 O 3.227607 2.893095 2.484738 2.354980 3.734371 12 O 4.221480 3.904051 4.410820 4.700630 3.117236 13 S 3.837672 2.766744 3.118033 3.657237 2.800256 14 C 5.303739 1.341583 2.491917 4.662255 2.668974 15 C 4.509276 2.497487 1.340309 2.688868 4.666939 16 H 5.486657 2.788872 2.137138 3.767410 4.960567 17 H 4.678154 3.495237 2.135224 2.506825 5.608597 18 H 5.989448 2.137800 2.779479 4.953697 3.748122 19 H 5.936642 2.135465 3.490265 5.603120 2.483959 11 12 13 14 15 11 O 0.000000 12 O 2.604969 0.000000 13 S 1.460037 1.428111 0.000000 14 C 3.978472 4.745520 3.655110 0.000000 15 C 3.431506 5.599606 4.226884 2.975442 0.000000 16 H 4.239751 6.208400 4.821207 2.748556 1.080944 17 H 3.807761 6.221088 4.866317 4.055730 1.080828 18 H 4.518711 5.619764 4.413204 1.079443 2.745257 19 H 4.674029 4.889791 4.036469 1.079333 4.053989 16 17 18 19 16 H 0.000000 17 H 1.803003 0.000000 18 H 2.147097 3.773641 0.000000 19 H 3.773373 5.134542 1.799260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5527405 0.9381428 0.8570626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4311845367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= -0.008350 0.000045 -0.007839 Rot= 0.999999 -0.000728 -0.000754 -0.000751 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.613055586638E-02 A.U. after 18 cycles NFock= 17 Conv=0.69D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090074 0.000090238 0.000273066 2 6 0.001695731 0.000446181 0.002315083 3 6 0.002855615 -0.001166362 0.002450280 4 6 0.000174084 -0.000308087 0.000262683 5 1 -0.000061935 -0.000024990 -0.000133426 6 1 -0.000115225 0.000078425 -0.000100629 7 6 0.000162393 -0.000159839 0.000274889 8 6 0.000295387 -0.000323098 0.000456321 9 1 0.000316973 -0.000118586 0.000240503 10 1 0.000125640 0.000021787 0.000151497 11 8 -0.002423900 0.001018676 -0.003243486 12 8 -0.000308809 0.000495344 -0.000153055 13 16 -0.002348236 -0.000212953 -0.002262270 14 6 -0.000115974 -0.000098016 -0.000178437 15 6 -0.000079002 0.000220702 -0.000201443 16 1 -0.000074402 0.000032277 -0.000117201 17 1 0.000030343 0.000016571 0.000032060 18 1 -0.000045882 0.000000310 -0.000073937 19 1 0.000007274 -0.000008580 0.000007504 ------------------------------------------------------------------- Cartesian Forces: Max 0.003243486 RMS 0.000970479 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 = 0.000007081 at pt 16 Maximum DWI gradient std dev = 0.047694378 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.30311 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520474 -0.365916 1.749276 2 6 0 -0.132440 0.825531 1.183053 3 6 0 0.768825 -1.568735 0.108790 4 6 0 -0.063097 -1.601801 1.200825 5 1 0 -1.272770 -0.391145 2.540466 6 1 0 -0.486871 -2.533705 1.564244 7 6 0 1.105322 0.914253 0.380607 8 6 0 1.614593 -0.376776 -0.156483 9 1 0 0.971125 -2.462093 -0.483615 10 1 0 -0.556938 1.768962 1.531918 11 8 0 -0.627270 -0.819824 -1.180868 12 8 0 -2.709796 0.493214 -0.349885 13 16 0 -1.355960 0.371257 -0.783099 14 6 0 1.726473 2.088543 0.192068 15 6 0 2.782988 -0.508060 -0.800672 16 1 0 3.461120 0.313283 -0.983783 17 1 0 3.144571 -1.449510 -1.189403 18 1 0 2.642907 2.197254 -0.368106 19 1 0 1.366968 3.023071 0.595164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375036 0.000000 3 C 2.408373 2.774676 0.000000 4 C 1.427376 2.428387 1.373218 0.000000 5 H 1.092047 2.150168 3.386425 2.173392 0.000000 6 H 2.175931 3.399322 2.150881 1.086326 2.482178 7 C 2.480988 1.477785 2.520386 2.892834 3.467618 8 C 2.861913 2.508391 1.485415 2.481454 3.951026 9 H 3.406557 3.847611 1.090852 2.155703 4.297553 10 H 2.146224 1.091773 3.863051 3.422798 2.489106 11 O 2.967015 2.922357 2.042833 2.569482 3.801152 12 O 3.152413 3.017133 4.069745 3.714674 3.346829 13 S 2.766655 2.359898 3.012266 3.082273 3.410903 14 C 3.673967 2.456178 3.781496 4.223599 4.545248 15 C 4.175560 3.770060 2.451327 3.647254 5.256049 16 H 4.876886 4.227440 3.461814 4.567292 5.943590 17 H 4.821054 4.641461 2.709924 4.003188 5.877496 18 H 4.589132 3.462698 4.233473 4.921059 5.521968 19 H 4.047178 2.724523 4.656073 4.878663 4.733845 6 7 8 9 10 6 H 0.000000 7 C 3.978001 0.000000 8 C 3.468342 1.488146 0.000000 9 H 2.514878 3.487779 2.206720 0.000000 10 H 4.303359 2.195257 3.488616 4.929420 0.000000 11 O 3.239250 2.906390 2.504318 2.395429 3.750462 12 O 4.215154 3.907175 4.415272 4.722383 3.131056 13 S 3.834597 2.776143 3.126722 3.678708 2.819808 14 C 5.305369 1.341764 2.492349 4.662123 2.666701 15 C 4.515313 2.496590 1.340657 2.683583 4.667003 16 H 5.494035 2.787922 2.137818 3.762041 4.959087 17 H 4.684594 3.494402 2.135068 2.499465 5.609396 18 H 5.992618 2.137950 2.779901 4.951537 3.746003 19 H 5.937474 2.135792 3.490738 5.604238 2.480265 11 12 13 14 15 11 O 0.000000 12 O 2.598367 0.000000 13 S 1.451855 1.426681 0.000000 14 C 3.985431 4.745447 3.660794 0.000000 15 C 3.445520 5.601467 4.231359 2.973905 0.000000 16 H 4.247082 6.205997 4.821607 2.746485 1.080739 17 H 3.824051 6.225157 4.871864 4.054293 1.080825 18 H 4.522986 5.617430 4.415589 1.079568 2.743258 19 H 4.679649 4.890123 4.043027 1.079385 4.052451 16 17 18 19 16 H 0.000000 17 H 1.802754 0.000000 18 H 2.144267 3.771616 0.000000 19 H 3.771140 5.133083 1.799412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5455341 0.9333786 0.8547514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0359836336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000028 -0.000016 0.000011 Rot= 1.000000 0.000031 0.000008 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.535166569688E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.15D-08 Max=2.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.84D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084345 0.000313596 0.000363258 2 6 0.002618262 0.000397603 0.003767573 3 6 0.004334983 -0.001795651 0.004082575 4 6 0.000379466 -0.000434866 0.000219092 5 1 -0.000130392 -0.000039493 -0.000162811 6 1 -0.000176319 0.000074505 -0.000119605 7 6 0.000337400 -0.000292583 0.000546054 8 6 0.000554983 -0.000470344 0.000815287 9 1 0.000451501 -0.000182337 0.000383730 10 1 0.000202923 0.000041312 0.000249137 11 8 -0.003889461 0.001793545 -0.005100499 12 8 -0.000552800 0.000870000 -0.000185012 13 16 -0.003674403 -0.000593754 -0.003837253 14 6 -0.000168369 -0.000151775 -0.000348208 15 6 -0.000064538 0.000391938 -0.000386241 16 1 -0.000121579 0.000061258 -0.000195202 17 1 0.000052087 0.000031294 0.000034078 18 1 -0.000080825 0.000000411 -0.000126774 19 1 0.000011425 -0.000014659 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.005100499 RMS 0.001552508 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 = 0.000004740 at pt 14 Maximum DWI gradient std dev = 0.026324665 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.60623 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520792 -0.363299 1.750733 2 6 0 -0.121463 0.826215 1.199590 3 6 0 0.786725 -1.576438 0.127134 4 6 0 -0.060695 -1.604033 1.200725 5 1 0 -1.280823 -0.393228 2.534243 6 1 0 -0.496638 -2.532448 1.559567 7 6 0 1.107062 0.912838 0.383177 8 6 0 1.616963 -0.378606 -0.152688 9 1 0 0.992592 -2.469563 -0.464130 10 1 0 -0.546712 1.770766 1.544436 11 8 0 -0.639926 -0.813683 -1.197156 12 8 0 -2.711833 0.496163 -0.350362 13 16 0 -1.361738 0.370041 -0.789521 14 6 0 1.725787 2.087934 0.190429 15 6 0 2.782946 -0.506327 -0.802558 16 1 0 3.455538 0.317398 -0.994153 17 1 0 3.147329 -1.447950 -1.188241 18 1 0 2.638970 2.197314 -0.375097 19 1 0 1.367426 3.022402 0.594806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370462 0.000000 3 C 2.411924 2.783471 0.000000 4 C 1.433045 2.431008 1.368020 0.000000 5 H 1.091985 2.147662 3.386578 2.175553 0.000000 6 H 2.177690 3.398670 2.147752 1.086631 2.478145 7 C 2.479646 1.477602 2.522830 2.892522 3.469133 8 C 2.862384 2.510453 1.484048 2.479503 3.951831 9 H 3.410615 3.856324 1.090709 2.151813 4.297653 10 H 2.144170 1.091757 3.871767 3.426897 2.490282 11 O 2.984475 2.949993 2.090663 2.590366 3.809313 12 O 3.154986 3.036660 4.094336 3.720918 3.340621 13 S 2.774504 2.388083 3.040548 3.090431 3.411236 14 C 3.672902 2.454114 3.783315 4.224079 4.548553 15 C 4.177851 3.770923 2.448339 3.647519 5.259396 16 H 4.879441 4.226859 3.459258 4.568729 5.948754 17 H 4.823811 4.643120 2.705397 4.002867 5.880294 18 H 4.589116 3.461148 4.233705 4.921550 5.526295 19 H 4.045306 2.721358 4.658891 4.879608 4.737210 6 7 8 9 10 6 H 0.000000 7 C 3.978158 0.000000 8 C 3.469605 1.488280 0.000000 9 H 2.513386 3.488792 2.204300 0.000000 10 H 4.303532 2.195344 3.490203 4.938035 0.000000 11 O 3.251800 2.920667 2.524629 2.438110 3.768871 12 O 4.210392 3.910967 4.420720 4.746708 3.146843 13 S 3.832891 2.786544 3.136668 3.702985 2.841418 14 C 5.306755 1.341948 2.492667 4.662274 2.664242 15 C 4.521114 2.495713 1.340955 2.678469 4.666922 16 H 5.501164 2.786920 2.138420 3.756884 4.957289 17 H 4.690957 3.493618 2.134922 2.492172 5.610134 18 H 5.995466 2.138130 2.780167 4.949569 3.743678 19 H 5.938169 2.136079 3.491113 5.605669 2.476351 11 12 13 14 15 11 O 0.000000 12 O 2.593368 0.000000 13 S 1.445123 1.425315 0.000000 14 C 3.992665 4.745384 3.666644 0.000000 15 C 3.459223 5.603755 4.236343 2.972171 0.000000 16 H 4.253631 6.203457 4.821908 2.744097 1.080561 17 H 3.840010 6.229880 4.878090 4.052653 1.080824 18 H 4.526924 5.614768 4.417731 1.079670 2.741009 19 H 4.685737 4.890356 4.049657 1.079432 4.050710 16 17 18 19 16 H 0.000000 17 H 1.802531 0.000000 18 H 2.141051 3.769295 0.000000 19 H 3.768561 5.131410 1.799529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5380253 0.9283336 0.8522971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6196321560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000078 -0.000022 0.000046 Rot= 1.000000 0.000039 -0.000002 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430885664957E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099250 0.000308414 0.000461768 2 6 0.003124532 0.000330769 0.004453249 3 6 0.004964383 -0.001981521 0.004831883 4 6 0.000431148 -0.000465197 0.000312944 5 1 -0.000151109 -0.000041575 -0.000161673 6 1 -0.000187362 0.000064739 -0.000117981 7 6 0.000553175 -0.000403173 0.000861268 8 6 0.000836743 -0.000563634 0.001173439 9 1 0.000566877 -0.000213605 0.000505530 10 1 0.000275539 0.000042027 0.000335968 11 8 -0.004471834 0.001937719 -0.006245097 12 8 -0.000804589 0.001172725 -0.000147554 13 16 -0.004606790 -0.000631250 -0.004794709 14 6 -0.000204530 -0.000198620 -0.000502163 15 6 -0.000039798 0.000528735 -0.000553914 16 1 -0.000157551 0.000085718 -0.000255746 17 1 0.000068977 0.000045554 0.000027637 18 1 -0.000110126 0.000000644 -0.000173435 19 1 0.000011566 -0.000018470 -0.000011412 ------------------------------------------------------------------- Cartesian Forces: Max 0.006245097 RMS 0.001861145 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 = 0.000003333 at pt 67 Maximum DWI gradient std dev = 0.014775311 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.90937 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521152 -0.361369 1.752394 2 6 0 -0.110392 0.826685 1.215807 3 6 0 0.804025 -1.583434 0.144971 4 6 0 -0.058654 -1.605990 1.201230 5 1 0 -1.288142 -0.395051 2.528844 6 1 0 -0.505026 -2.531466 1.555628 7 6 0 1.109356 0.911241 0.386553 8 6 0 1.620049 -0.380517 -0.148133 9 1 0 1.015971 -2.477617 -0.442426 10 1 0 -0.534883 1.772215 1.558807 11 8 0 -0.652003 -0.808279 -1.213956 12 8 0 -2.714212 0.499489 -0.350663 13 16 0 -1.367923 0.369021 -0.796200 14 6 0 1.725061 2.087248 0.188479 15 6 0 2.782969 -0.504372 -0.804764 16 1 0 3.449362 0.322015 -1.005551 17 1 0 3.150312 -1.445994 -1.187622 18 1 0 2.634478 2.197371 -0.383096 19 1 0 1.367771 3.021717 0.593904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366792 0.000000 3 C 2.415232 2.791330 0.000000 4 C 1.437626 2.433269 1.363967 0.000000 5 H 1.091917 2.145646 3.387074 2.177286 0.000000 6 H 2.179059 3.398292 2.145304 1.086900 2.474811 7 C 2.478631 1.477362 2.524875 2.892126 3.470419 8 C 2.863060 2.512389 1.482840 2.478025 3.952720 9 H 3.414453 3.864821 1.090650 2.148524 4.298193 10 H 2.142392 1.091727 3.879689 3.430295 2.491067 11 O 3.002679 2.978288 2.137187 2.611806 3.818898 12 O 3.158075 3.056266 4.118521 3.727386 3.335482 13 S 2.783131 2.416405 3.068427 3.099126 3.412637 14 C 3.672469 2.452205 3.784720 4.224607 4.551758 15 C 4.180517 3.771731 2.445933 3.648615 5.262968 16 H 4.882444 4.226225 3.457203 4.570915 5.953997 17 H 4.826983 4.644754 2.701807 4.003708 5.883577 18 H 4.589713 3.459709 4.233663 4.922256 5.530551 19 H 4.044181 2.718437 4.661199 4.880492 4.740482 6 7 8 9 10 6 H 0.000000 7 C 3.978089 0.000000 8 C 3.470638 1.488400 0.000000 9 H 2.511683 3.490026 2.202123 0.000000 10 H 4.303786 2.195217 3.491652 4.946832 0.000000 11 O 3.265206 2.936114 2.545817 2.482757 3.789575 12 O 4.207272 3.915699 4.427330 4.773452 3.164709 13 S 3.832559 2.798181 3.147980 3.729806 2.865130 14 C 5.308003 1.342132 2.492830 4.662493 2.661652 15 C 4.526750 2.494829 1.341225 2.673437 4.666632 16 H 5.508101 2.785816 2.138949 3.751859 4.955121 17 H 4.697358 3.492862 2.134826 2.484950 5.610741 18 H 5.998086 2.138338 2.780248 4.947585 3.741202 19 H 5.938866 2.136325 3.491341 5.607176 2.472323 11 12 13 14 15 11 O 0.000000 12 O 2.590027 0.000000 13 S 1.439825 1.424085 0.000000 14 C 4.000167 4.745398 3.672662 0.000000 15 C 3.472583 5.606509 4.241791 2.970217 0.000000 16 H 4.259366 6.200809 4.822062 2.741344 1.080422 17 H 3.855513 6.235227 4.884869 4.050777 1.080822 18 H 4.530477 5.611804 4.419585 1.079752 2.738479 19 H 4.692198 4.890443 4.056256 1.079472 4.048748 16 17 18 19 16 H 0.000000 17 H 1.802343 0.000000 18 H 2.137392 3.766624 0.000000 19 H 3.765591 5.129497 1.799618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5302620 0.9230110 0.8497037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1835284527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 -0.000015 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.314122848124E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.96D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.35D-08 Max=8.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105378 0.000233693 0.000526362 2 6 0.003311732 0.000211750 0.004657295 3 6 0.005050792 -0.001920892 0.005060116 4 6 0.000426633 -0.000443433 0.000411214 5 1 -0.000150003 -0.000038325 -0.000144534 6 1 -0.000170374 0.000051530 -0.000102814 7 6 0.000761591 -0.000478052 0.001148283 8 6 0.001090839 -0.000605350 0.001460728 9 1 0.000628328 -0.000219603 0.000587586 10 1 0.000325859 0.000034428 0.000394879 11 8 -0.004574860 0.001868361 -0.006774448 12 8 -0.000981050 0.001389165 -0.000090756 13 16 -0.005138442 -0.000613423 -0.005309981 14 6 -0.000227608 -0.000233362 -0.000625829 15 6 -0.000019287 0.000625184 -0.000683869 16 1 -0.000182431 0.000100058 -0.000291585 17 1 0.000076872 0.000058458 0.000011642 18 1 -0.000131457 -0.000000793 -0.000205924 19 1 0.000008244 -0.000019395 -0.000028365 ------------------------------------------------------------------- Cartesian Forces: Max 0.006774448 RMS 0.001987237 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 = 0.000002199 at pt 45 Maximum DWI gradient std dev = 0.010095155 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.21254 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521529 -0.360013 1.754218 2 6 0 -0.099317 0.826863 1.231649 3 6 0 0.820659 -1.589733 0.162348 4 6 0 -0.056873 -1.607718 1.202240 5 1 0 -1.294779 -0.396652 2.524203 6 1 0 -0.512098 -2.530764 1.552411 7 6 0 1.112217 0.909479 0.390726 8 6 0 1.623826 -0.382481 -0.142853 9 1 0 1.040664 -2.485944 -0.418959 10 1 0 -0.521757 1.773268 1.574660 11 8 0 -0.663576 -0.803426 -1.231101 12 8 0 -2.716861 0.503173 -0.350814 13 16 0 -1.374452 0.368109 -0.803117 14 6 0 1.724284 2.086491 0.186231 15 6 0 2.783031 -0.502225 -0.807275 16 1 0 3.442685 0.327025 -1.017717 17 1 0 3.153360 -1.443640 -1.187740 18 1 0 2.629502 2.197375 -0.391953 19 1 0 1.367917 3.021060 0.592325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363824 0.000000 3 C 2.418208 2.798160 0.000000 4 C 1.441303 2.435129 1.360794 0.000000 5 H 1.091849 2.144018 3.387754 2.178687 0.000000 6 H 2.180132 3.398078 2.143375 1.087135 2.472125 7 C 2.477872 1.477089 2.526504 2.891645 3.471503 8 C 2.863902 2.514158 1.481783 2.476940 3.953687 9 H 3.418001 3.872822 1.090648 2.145729 4.299027 10 H 2.140824 1.091693 3.886706 3.433057 2.491535 11 O 3.021411 3.006887 2.182415 2.633652 3.829646 12 O 3.161603 3.075793 4.142179 3.734083 3.331325 13 S 2.792419 2.444728 3.095769 3.108274 3.415006 14 C 3.672553 2.450527 3.785728 4.225160 4.554871 15 C 4.183490 3.772482 2.444125 3.650387 5.266728 16 H 4.885759 4.225549 3.455653 4.573658 5.959234 17 H 4.830547 4.646347 2.699181 4.005562 5.887329 18 H 4.590783 3.458445 4.233361 4.923088 5.534702 19 H 4.043719 2.715881 4.663023 4.881354 4.743718 6 7 8 9 10 6 H 0.000000 7 C 3.977837 0.000000 8 C 3.471486 1.488493 0.000000 9 H 2.509856 3.491361 2.200197 0.000000 10 H 4.304100 2.194926 3.492940 4.955457 0.000000 11 O 3.279417 2.952594 2.567818 2.528808 3.812055 12 O 4.205712 3.921327 4.434997 4.801922 3.184192 13 S 3.833488 2.811025 3.160539 3.758454 2.890568 14 C 5.309134 1.342312 2.492832 4.662698 2.659049 15 C 4.532214 2.493940 1.341474 2.668665 4.666166 16 H 5.514783 2.784609 2.139401 3.747134 4.952659 17 H 4.703813 3.492133 2.134789 2.478086 5.611224 18 H 6.000459 2.138555 2.780124 4.945565 3.738698 19 H 5.939610 2.136539 3.491427 5.608643 2.468367 11 12 13 14 15 11 O 0.000000 12 O 2.588066 0.000000 13 S 1.435622 1.422984 0.000000 14 C 4.007784 4.745428 3.678833 0.000000 15 C 3.485606 5.609634 4.247607 2.968072 0.000000 16 H 4.264369 6.198048 4.822090 2.738268 1.080317 17 H 3.870499 6.240996 4.891979 4.048689 1.080814 18 H 4.533580 5.608530 4.421189 1.079820 2.735673 19 H 4.698781 4.890264 4.062757 1.079504 4.046599 16 17 18 19 16 H 0.000000 17 H 1.802185 0.000000 18 H 2.133320 3.763601 0.000000 19 H 3.762276 5.127376 1.799682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5223588 0.9174719 0.8470065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7344170075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000163 -0.000027 0.000096 Rot= 1.000000 0.000055 -0.000027 -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) = 0.193755381201E-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=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.32D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100306 0.000140207 0.000561064 2 6 0.003296505 0.000081090 0.004573377 3 6 0.004846276 -0.001745474 0.004988389 4 6 0.000406812 -0.000402137 0.000494447 5 1 -0.000138582 -0.000033419 -0.000123176 6 1 -0.000142818 0.000038202 -0.000083188 7 6 0.000937863 -0.000519668 0.001378071 8 6 0.001290988 -0.000610937 0.001665287 9 1 0.000645144 -0.000207019 0.000630900 10 1 0.000353344 0.000022291 0.000425197 11 8 -0.004426917 0.001725312 -0.006886661 12 8 -0.001077728 0.001527637 -0.000036852 13 16 -0.005374010 -0.000591701 -0.005515981 14 6 -0.000243657 -0.000256389 -0.000712471 15 6 -0.000010415 0.000679778 -0.000771995 16 1 -0.000196316 0.000105856 -0.000305843 17 1 0.000076389 0.000068272 -0.000009602 18 1 -0.000144590 -0.000003585 -0.000223823 19 1 0.000002017 -0.000018316 -0.000047139 ------------------------------------------------------------------- Cartesian Forces: Max 0.006886661 RMS 0.002001242 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= -0.0004026521 Current lowest Hessian eigenvalue = 0.0000627106 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001369 at pt 45 Maximum DWI gradient std dev = 0.007785199 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.51572 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521889 -0.359130 1.756175 2 6 0 -0.088305 0.826724 1.247087 3 6 0 0.836643 -1.595387 0.179324 4 6 0 -0.055248 -1.609271 1.203677 5 1 0 -1.300818 -0.398076 2.520201 6 1 0 -0.517983 -2.530328 1.549851 7 6 0 1.115629 0.907581 0.395649 8 6 0 1.628241 -0.384471 -0.136907 9 1 0 1.066111 -2.494267 -0.394214 10 1 0 -0.507678 1.773909 1.591588 11 8 0 -0.674732 -0.798967 -1.248468 12 8 0 -2.719708 0.507185 -0.350842 13 16 0 -1.381271 0.367246 -0.810248 14 6 0 1.723448 2.085676 0.183721 15 6 0 2.783102 -0.499934 -0.810061 16 1 0 3.435614 0.332297 -1.030380 17 1 0 3.156306 -1.440924 -1.188723 18 1 0 2.624133 2.197289 -0.401467 19 1 0 1.367780 3.020462 0.589988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361402 0.000000 3 C 2.420826 2.803973 0.000000 4 C 1.444250 2.436606 1.358294 0.000000 5 H 1.091780 2.142695 3.388511 2.179834 0.000000 6 H 2.180982 3.397954 2.141839 1.087340 2.470002 7 C 2.477307 1.476800 2.527741 2.891090 3.472416 8 C 2.864867 2.515743 1.480860 2.476174 3.954719 9 H 3.421217 3.880145 1.090682 2.143343 4.300022 10 H 2.139427 1.091657 3.892794 3.435269 2.491769 11 O 3.040509 3.035549 2.226461 2.655817 3.841297 12 O 3.165507 3.095119 4.165275 3.741024 3.328008 13 S 2.802265 2.472956 3.122551 3.117827 3.418199 14 C 3.673041 2.449113 3.786379 4.225719 4.557889 15 C 4.186688 3.773175 2.442867 3.652670 5.270619 16 H 4.889253 4.224846 3.454562 4.576769 5.964383 17 H 4.834441 4.647892 2.697452 4.008241 5.891486 18 H 4.592183 3.457382 4.232827 4.923968 5.538709 19 H 4.043820 2.713752 4.664419 4.882217 4.746950 6 7 8 9 10 6 H 0.000000 7 C 3.977447 0.000000 8 C 3.472195 1.488551 0.000000 9 H 2.507996 3.492693 2.198508 0.000000 10 H 4.304452 2.194520 3.494059 4.963623 0.000000 11 O 3.294355 2.969986 2.590571 2.575719 3.835820 12 O 4.205557 3.927769 4.443588 4.831462 3.204794 13 S 3.835527 2.825006 3.174213 3.788274 2.917308 14 C 5.310162 1.342485 2.492688 4.662829 2.656541 15 C 4.537494 2.493050 1.341704 2.664273 4.665566 16 H 5.521155 2.783315 2.139778 3.742822 4.950002 17 H 4.710307 3.491429 2.134805 2.471779 5.611601 18 H 6.002574 2.138767 2.779798 4.943499 3.736275 19 H 5.940430 2.136730 3.491387 5.609982 2.464638 11 12 13 14 15 11 O 0.000000 12 O 2.587216 0.000000 13 S 1.432231 1.421987 0.000000 14 C 4.015420 4.745421 3.685141 0.000000 15 C 3.498320 5.613028 4.253705 2.965779 0.000000 16 H 4.268755 6.195187 4.822040 2.734939 1.080241 17 H 3.884911 6.246976 4.899218 4.046429 1.080801 18 H 4.536239 5.604966 4.422604 1.079877 2.732623 19 H 4.705296 4.889711 4.069091 1.079527 4.044312 16 17 18 19 16 H 0.000000 17 H 1.802054 0.000000 18 H 2.128903 3.760263 0.000000 19 H 3.758691 5.125095 1.799727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5143968 0.9117714 0.8442318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2775777260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000187 -0.000027 0.000107 Rot= 1.000000 0.000061 -0.000037 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750841430090E-03 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082770 0.000055585 0.000571770 2 6 0.003160928 -0.000037867 0.004332723 3 6 0.004509991 -0.001534817 0.004760336 4 6 0.000394433 -0.000359328 0.000555507 5 1 -0.000123550 -0.000028599 -0.000103277 6 1 -0.000113744 0.000026659 -0.000064097 7 6 0.001069987 -0.000532350 0.001538120 8 6 0.001429579 -0.000592596 0.001789311 9 1 0.000629816 -0.000183696 0.000641946 10 1 0.000361039 0.000009004 0.000431523 11 8 -0.004168385 0.001572828 -0.006738376 12 8 -0.001108104 0.001599749 0.000005211 13 16 -0.005401450 -0.000576568 -0.005513377 14 6 -0.000255766 -0.000268992 -0.000759963 15 6 -0.000013979 0.000695407 -0.000818678 16 1 -0.000200957 0.000104778 -0.000303502 17 1 0.000069455 0.000074087 -0.000031611 18 1 -0.000150455 -0.000007055 -0.000228789 19 1 -0.000006068 -0.000016228 -0.000064776 ------------------------------------------------------------------- Cartesian Forces: Max 0.006738376 RMS 0.001949797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000811 at pt 45 Maximum DWI gradient std dev = 0.006323506 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.81892 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522189 -0.358630 1.758237 2 6 0 -0.077408 0.826276 1.262107 3 6 0 0.852043 -1.600474 0.195957 4 6 0 -0.053670 -1.610695 1.205482 5 1 0 -1.306346 -0.399366 2.516705 6 1 0 -0.522817 -2.530132 1.547874 7 6 0 1.119549 0.905579 0.401243 8 6 0 1.633226 -0.386466 -0.130373 9 1 0 1.091855 -2.502382 -0.368628 10 1 0 -0.492981 1.774147 1.609206 11 8 0 -0.685570 -0.794777 -1.265977 12 8 0 -2.722688 0.511487 -0.350776 13 16 0 -1.388336 0.366394 -0.817568 14 6 0 1.722543 2.084813 0.181001 15 6 0 2.783152 -0.497557 -0.813069 16 1 0 3.428259 0.337692 -1.043295 17 1 0 3.159004 -1.437925 -1.190605 18 1 0 2.618466 2.197091 -0.411413 19 1 0 1.367287 3.019940 0.586885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359403 0.000000 3 C 2.423099 2.808856 0.000000 4 C 1.446622 2.437745 1.356304 0.000000 5 H 1.091713 2.141612 3.389273 2.180785 0.000000 6 H 2.181667 3.397871 2.140603 1.087518 2.468342 7 C 2.476885 1.476510 2.528637 2.890481 3.473187 8 C 2.865909 2.517144 1.480052 2.475654 3.955790 9 H 3.424086 3.886701 1.090736 2.141297 4.301069 10 H 2.138177 1.091621 3.898003 3.437025 2.491842 11 O 3.059867 3.064128 2.269504 2.678269 3.853621 12 O 3.169738 3.114160 4.187839 3.748233 3.325376 13 S 2.812586 2.501014 3.148825 3.127770 3.422059 14 C 3.673813 2.447964 3.786732 4.226260 4.560792 15 C 4.190011 3.773817 2.442078 3.655295 5.274564 16 H 4.892799 4.224132 3.453856 4.580070 5.969367 17 H 4.838566 4.649383 2.696488 4.011528 5.895939 18 H 4.593779 3.456522 4.232098 4.924825 5.542528 19 H 4.044369 2.712053 4.665461 4.883089 4.750176 6 7 8 9 10 6 H 0.000000 7 C 3.976963 0.000000 8 C 3.472800 1.488577 0.000000 9 H 2.506176 3.493948 2.197032 0.000000 10 H 4.304819 2.194045 3.495016 4.971140 0.000000 11 O 3.309940 2.988191 2.614024 2.623050 3.860458 12 O 4.206632 3.934924 4.452963 4.861529 3.226055 13 S 3.838528 2.840019 3.188866 3.818740 2.944938 14 C 5.311092 1.342647 2.492419 4.662856 2.654209 15 C 4.542559 2.492172 1.341918 2.660327 4.664879 16 H 5.527167 2.781965 2.140087 3.738981 4.947250 17 H 4.716778 3.490755 2.134867 2.466135 5.611892 18 H 6.004424 2.138964 2.779289 4.941399 3.734017 19 H 5.941320 2.136904 3.491244 5.611142 2.461247 11 12 13 14 15 11 O 0.000000 12 O 2.587232 0.000000 13 S 1.429430 1.421071 0.000000 14 C 4.023032 4.745336 3.691568 0.000000 15 C 3.510769 5.616597 4.260017 2.963394 0.000000 16 H 4.272663 6.192248 4.821966 2.731447 1.080189 17 H 3.898727 6.252985 4.906427 4.044058 1.080782 18 H 4.538524 5.601148 4.423898 1.079926 2.729391 19 H 4.711622 4.888705 4.075199 1.079542 4.041947 16 17 18 19 16 H 0.000000 17 H 1.801946 0.000000 18 H 2.124242 3.756682 0.000000 19 H 3.754937 5.122722 1.799758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5064297 0.9059561 0.8413962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8168065115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000200 -0.000027 0.000112 Rot= 1.000000 0.000065 -0.000045 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.388771111204E-03 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.61D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053290 -0.000011383 0.000565113 2 6 0.002959804 -0.000133366 0.004015423 3 6 0.004131901 -0.001328988 0.004459168 4 6 0.000397578 -0.000321572 0.000596758 5 1 -0.000107907 -0.000024518 -0.000086785 6 1 -0.000086832 0.000017473 -0.000047354 7 6 0.001155306 -0.000522053 0.001628855 8 6 0.001509881 -0.000559719 0.001843338 9 1 0.000594643 -0.000156310 0.000629330 10 1 0.000353755 -0.000003268 0.000420361 11 8 -0.003876169 0.001431084 -0.006443026 12 8 -0.001091591 0.001618197 0.000034175 13 16 -0.005290308 -0.000560479 -0.005374336 14 6 -0.000264806 -0.000272904 -0.000770174 15 6 -0.000026680 0.000677784 -0.000827703 16 1 -0.000198583 0.000098680 -0.000289954 17 1 0.000058570 0.000075779 -0.000050719 18 1 -0.000150490 -0.000010429 -0.000223538 19 1 -0.000014783 -0.000014010 -0.000078934 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443026 RMS 0.001861950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000454 at pt 45 Maximum DWI gradient std dev = 0.005506902 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.12213 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522381 -0.358437 1.760383 2 6 0 -0.066666 0.825552 1.276707 3 6 0 0.866947 -1.605082 0.212303 4 6 0 -0.052035 -1.612031 1.207618 5 1 0 -1.311423 -0.400564 2.513594 6 1 0 -0.526709 -2.530143 1.546419 7 6 0 1.123918 0.903509 0.407409 8 6 0 1.638704 -0.388450 -0.123336 9 1 0 1.117565 -2.510161 -0.342553 10 1 0 -0.477957 1.774005 1.627184 11 8 0 -0.696193 -0.790768 -1.283592 12 8 0 -2.725756 0.516037 -0.350638 13 16 0 -1.395609 0.365544 -0.825050 14 6 0 1.721563 2.083916 0.178143 15 6 0 2.783159 -0.495162 -0.816237 16 1 0 3.420716 0.343075 -1.056264 17 1 0 3.161350 -1.434743 -1.193328 18 1 0 2.612593 2.196780 -0.421575 19 1 0 1.366392 3.019494 0.583081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357736 0.000000 3 C 2.425059 2.812929 0.000000 4 C 1.448542 2.438605 1.354706 0.000000 5 H 1.091646 2.140717 3.390001 2.181579 0.000000 6 H 2.182225 3.397804 2.139598 1.087673 2.467045 7 C 2.476560 1.476227 2.529255 2.889834 3.473832 8 C 2.866983 2.518374 1.479344 2.475316 3.956868 9 H 3.426614 3.892478 1.090799 2.139540 4.302089 10 H 2.137060 1.091586 3.902421 3.438413 2.491814 11 O 3.079432 3.092559 2.311756 2.701025 3.866444 12 O 3.174267 3.132859 4.209936 3.755745 3.323300 13 S 2.823320 2.528849 3.174686 3.138109 3.426449 14 C 3.674759 2.447056 3.786851 4.226758 4.563548 15 C 4.193359 3.774413 2.441656 3.658101 5.278478 16 H 4.896288 4.223431 3.453450 4.583404 5.974113 17 H 4.842800 4.650816 2.696126 4.015197 5.900551 18 H 4.595447 3.455844 4.231222 4.925601 5.546108 19 H 4.045234 2.710748 4.666222 4.883954 4.753354 6 7 8 9 10 6 H 0.000000 7 C 3.976416 0.000000 8 C 3.473320 1.488574 0.000000 9 H 2.504447 3.495086 2.195746 0.000000 10 H 4.305182 2.193540 3.495825 4.977915 0.000000 11 O 3.326125 3.007135 2.638143 2.670502 3.885654 12 O 4.208782 3.942684 4.462989 4.891734 3.247594 13 S 3.842376 2.855938 3.204367 3.849484 2.973096 14 C 5.311915 1.342796 2.492056 4.662775 2.652103 15 C 4.547364 2.491319 1.342116 2.656840 4.664151 16 H 5.532767 2.780595 2.140338 3.735618 4.944503 17 H 4.723123 3.490116 2.134962 2.461178 5.612122 18 H 6.005999 2.139139 2.778636 4.939296 3.731977 19 H 5.942249 2.137065 3.491026 5.612112 2.458255 11 12 13 14 15 11 O 0.000000 12 O 2.587908 0.000000 13 S 1.427060 1.420213 0.000000 14 C 4.030635 4.745154 3.698102 0.000000 15 C 3.523023 5.620271 4.266497 2.960982 0.000000 16 H 4.276239 6.189260 4.821925 2.727894 1.080154 17 H 3.911967 6.258888 4.913505 4.041643 1.080759 18 H 4.540549 5.597133 4.425145 1.079970 2.726060 19 H 4.717714 4.887208 4.081046 1.079550 4.039570 16 17 18 19 16 H 0.000000 17 H 1.801859 0.000000 18 H 2.119461 3.752959 0.000000 19 H 3.751123 5.120326 1.799780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4984892 0.9000616 0.8385078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3544976027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000205 -0.000028 0.000112 Rot= 1.000000 0.000068 -0.000052 -0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146523879755E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013708 -0.000060291 0.000547261 2 6 0.002727569 -0.000202696 0.003667679 3 6 0.003757265 -0.001144476 0.004130730 4 6 0.000416740 -0.000290105 0.000623343 5 1 -0.000092707 -0.000021231 -0.000073642 6 1 -0.000062965 0.000010476 -0.000033003 7 6 0.001197187 -0.000495225 0.001657963 8 6 0.001540195 -0.000518925 0.001840535 9 1 0.000549229 -0.000129116 0.000601192 10 1 0.000336248 -0.000013433 0.000397747 11 8 -0.003590004 0.001303599 -0.006075696 12 8 -0.001045894 0.001594875 0.000052029 13 16 -0.005091006 -0.000535459 -0.005150112 14 6 -0.000270209 -0.000269951 -0.000747648 15 6 -0.000043534 0.000634298 -0.000804757 16 1 -0.000191325 0.000089223 -0.000269767 17 1 0.000046119 0.000073804 -0.000064654 18 1 -0.000146181 -0.000013121 -0.000210940 19 1 -0.000023017 -0.000012247 -0.000088261 ------------------------------------------------------------------- Cartesian Forces: Max 0.006075696 RMS 0.001755344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005156775 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.42535 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522415 -0.358490 1.762600 2 6 0 -0.056109 0.824590 1.290880 3 6 0 0.881450 -1.609292 0.228408 4 6 0 -0.050240 -1.613308 1.210067 5 1 0 -1.316082 -0.401701 2.510779 6 1 0 -0.529724 -2.530334 1.545458 7 6 0 1.128669 0.901404 0.414038 8 6 0 1.644601 -0.390408 -0.115884 9 1 0 1.143030 -2.517536 -0.316252 10 1 0 -0.462846 1.773519 1.645256 11 8 0 -0.706710 -0.786882 -1.301308 12 8 0 -2.728879 0.520790 -0.350447 13 16 0 -1.403062 0.364698 -0.832672 14 6 0 1.720509 2.082994 0.175225 15 6 0 2.783111 -0.492812 -0.819493 16 1 0 3.413072 0.348328 -1.069138 17 1 0 3.163287 -1.431493 -1.196760 18 1 0 2.606596 2.196373 -0.431746 19 1 0 1.365077 3.019110 0.578697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356333 0.000000 3 C 2.426744 2.816318 0.000000 4 C 1.450107 2.439245 1.353409 0.000000 5 H 1.091580 2.139970 3.390669 2.182247 0.000000 6 H 2.182684 3.397740 2.138773 1.087809 2.466026 7 C 2.476293 1.475958 2.529658 2.889163 3.474364 8 C 2.868044 2.519449 1.478721 2.475099 3.957920 9 H 3.428821 3.897514 1.090865 2.138030 4.303033 10 H 2.136066 1.091551 3.906149 3.439510 2.491731 11 O 3.099196 3.120827 2.353432 2.724140 3.879653 12 O 3.179086 3.151181 4.231643 3.763600 3.321686 13 S 2.834428 2.556415 3.200238 3.148876 3.431268 14 C 3.675773 2.446352 3.786797 4.227186 4.566115 15 C 4.196636 3.774970 2.441504 3.660943 5.282272 16 H 4.899631 4.222763 3.453261 4.586646 5.978565 17 H 4.847014 4.652180 2.696201 4.019034 5.905173 18 H 4.597085 3.455319 4.230251 4.926257 5.549400 19 H 4.046286 2.709777 4.666766 4.884777 4.756416 6 7 8 9 10 6 H 0.000000 7 C 3.975827 0.000000 8 C 3.473763 1.488550 0.000000 9 H 2.502845 3.496095 2.194628 0.000000 10 H 4.305529 2.193035 3.496502 4.983925 0.000000 11 O 3.342907 3.026770 2.662909 2.717910 3.911184 12 O 4.211900 3.950947 4.473548 4.921816 3.269107 13 S 3.847004 2.872630 3.220593 3.880277 3.001484 14 C 5.312615 1.342930 2.491631 4.662608 2.650246 15 C 4.551853 2.490505 1.342296 2.653794 4.663420 16 H 5.537910 2.779244 2.140540 3.732707 4.941846 17 H 4.729222 3.489520 2.135078 2.456873 5.612308 18 H 6.007296 2.139291 2.777885 4.937237 3.730177 19 H 5.943166 2.137214 3.490758 5.612904 2.455676 11 12 13 14 15 11 O 0.000000 12 O 2.589076 0.000000 13 S 1.425014 1.419400 0.000000 14 C 4.038283 4.744877 3.704739 0.000000 15 C 3.535177 5.624005 4.273119 2.958609 0.000000 16 H 4.279627 6.186260 4.821963 2.724385 1.080134 17 H 3.924707 6.264605 4.920407 4.039254 1.080734 18 H 4.542461 5.592985 4.426413 1.080009 2.722724 19 H 4.723590 4.885221 4.086619 1.079553 4.037246 16 17 18 19 16 H 0.000000 17 H 1.801788 0.000000 18 H 2.114697 3.749208 0.000000 19 H 3.747362 5.117976 1.799795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4905923 0.8941130 0.8355674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8919343373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 -0.000057 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247104518655E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033312 -0.000094035 0.000523667 2 6 0.002485077 -0.000248056 0.003314978 3 6 0.003405786 -0.000985364 0.003799309 4 6 0.000448968 -0.000264259 0.000640639 5 1 -0.000078199 -0.000018679 -0.000063033 6 1 -0.000041946 0.000005224 -0.000020446 7 6 0.001202033 -0.000457893 0.001636356 8 6 0.001530326 -0.000474627 0.001793817 9 1 0.000500066 -0.000104317 0.000564019 10 1 0.000312420 -0.000021157 0.000368327 11 8 -0.003328568 0.001189067 -0.005682882 12 8 -0.000984303 0.001540246 0.000061615 13 16 -0.004839029 -0.000497817 -0.004876837 14 6 -0.000270716 -0.000261869 -0.000698470 15 6 -0.000059572 0.000572833 -0.000756338 16 1 -0.000180921 0.000077781 -0.000246265 17 1 0.000033995 0.000068952 -0.000072555 18 1 -0.000138789 -0.000014837 -0.000193532 19 1 -0.000029941 -0.000011194 -0.000092369 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682882 RMS 0.001640664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 33 Maximum DWI gradient std dev = 0.005106657 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 2.72858 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522236 -0.358743 1.764886 2 6 0 -0.045765 0.823432 1.304616 3 6 0 0.895635 -1.613175 0.244307 4 6 0 -0.048192 -1.614552 1.212830 5 1 0 -1.320320 -0.402803 2.508207 6 1 0 -0.531881 -2.530683 1.545001 7 6 0 1.133733 0.899291 0.421022 8 6 0 1.650843 -0.392331 -0.108103 9 1 0 1.168123 -2.524484 -0.289912 10 1 0 -0.447845 1.772725 1.663198 11 8 0 -0.717230 -0.783080 -1.319147 12 8 0 -2.732038 0.525702 -0.350217 13 16 0 -1.410672 0.363874 -0.840420 14 6 0 1.719392 2.082058 0.172331 15 6 0 2.783012 -0.490571 -0.822762 16 1 0 3.405400 0.353348 -1.081806 17 1 0 3.164812 -1.428286 -1.200715 18 1 0 2.600555 2.195897 -0.441745 19 1 0 1.363354 3.018763 0.573897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355142 0.000000 3 C 2.428192 2.819139 0.000000 4 C 1.451393 2.439713 1.352348 0.000000 5 H 1.091515 2.139340 3.391268 2.182807 0.000000 6 H 2.183063 3.397673 2.138089 1.087928 2.465212 7 C 2.476056 1.475706 2.529902 2.888479 3.474790 8 C 2.869058 2.520384 1.478172 2.474956 3.958914 9 H 3.430735 3.901870 1.090928 2.136733 4.303876 10 H 2.135188 1.091516 3.909285 3.440378 2.491621 11 O 3.119189 3.148949 2.394739 2.747701 3.893194 12 O 3.184199 3.169097 4.253029 3.771847 3.320490 13 S 2.845893 2.583669 3.225586 3.160119 3.436460 14 C 3.676770 2.445810 3.786622 4.227519 4.568446 15 C 4.199758 3.775489 2.441531 3.663698 5.285867 16 H 4.902760 4.222147 3.453217 4.589693 5.982674 17 H 4.851086 4.653463 2.696560 4.022845 5.909663 18 H 4.598611 3.454915 4.229237 4.926763 5.552361 19 H 4.047400 2.709066 4.667145 4.885520 4.759283 6 7 8 9 10 6 H 0.000000 7 C 3.975212 0.000000 8 C 3.474131 1.488511 0.000000 9 H 2.501391 3.496976 2.193661 0.000000 10 H 4.305851 2.192551 3.497066 4.989188 0.000000 11 O 3.360329 3.047067 2.688323 2.765206 3.936888 12 O 4.215925 3.959616 4.484534 4.951618 3.290356 13 S 3.852397 2.889965 3.237438 3.910991 3.029851 14 C 5.313175 1.343050 2.491174 4.662382 2.648639 15 C 4.555971 2.489746 1.342458 2.651151 4.662719 16 H 5.542556 2.777952 2.140702 3.730204 4.939350 17 H 4.734952 3.488972 2.135205 2.453157 5.612465 18 H 6.008316 2.139421 2.777083 4.935272 3.728619 19 H 5.944014 2.137349 3.490464 5.613543 2.453493 11 12 13 14 15 11 O 0.000000 12 O 2.590596 0.000000 13 S 1.423216 1.418624 0.000000 14 C 4.046066 4.744526 3.711485 0.000000 15 C 3.547345 5.627778 4.279880 2.956335 0.000000 16 H 4.282975 6.183289 4.822129 2.721016 1.080124 17 H 3.937076 6.270108 4.927139 4.036956 1.080708 18 H 4.544429 5.588781 4.427775 1.080045 2.719480 19 H 4.729319 4.882783 4.091937 1.079552 4.035035 16 17 18 19 16 H 0.000000 17 H 1.801732 0.000000 18 H 2.110081 3.745547 0.000000 19 H 3.743761 5.115734 1.799806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4827473 0.8881254 0.8325706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4295942503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 -0.000060 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340381759389E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.86D-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 0.000084796 -0.000116283 0.000498816 2 6 0.002244477 -0.000273710 0.002970934 3 6 0.003083968 -0.000850160 0.003477182 4 6 0.000490073 -0.000243054 0.000653127 5 1 -0.000064397 -0.000016733 -0.000054039 6 1 -0.000023313 0.000001236 -0.000009014 7 6 0.001177262 -0.000415137 0.001575640 8 6 0.001489768 -0.000429712 0.001714791 9 1 0.000451053 -0.000082717 0.000522402 10 1 0.000285126 -0.000026506 0.000335353 11 8 -0.003098652 0.001085489 -0.005291584 12 8 -0.000915814 0.001463249 0.000065641 13 16 -0.004559068 -0.000447853 -0.004579673 14 6 -0.000264984 -0.000250203 -0.000629331 15 6 -0.000070853 0.000500905 -0.000689013 16 1 -0.000168618 0.000065452 -0.000221604 17 1 0.000023479 0.000062126 -0.000074669 18 1 -0.000129253 -0.000015545 -0.000173331 19 1 -0.000035050 -0.000010841 -0.000091629 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291584 RMS 0.001524433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 22 Maximum DWI gradient std dev = 0.005224189 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.03181 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521793 -0.359160 1.767249 2 6 0 -0.035658 0.822115 1.317897 3 6 0 0.909570 -1.616787 0.260023 4 6 0 -0.045802 -1.615782 1.215923 5 1 0 -1.324113 -0.403893 2.505862 6 1 0 -0.533165 -2.531175 1.545089 7 6 0 1.139039 0.897193 0.428251 8 6 0 1.657363 -0.394211 -0.100080 9 1 0 1.192772 -2.531005 -0.263669 10 1 0 -0.433120 1.771663 1.680821 11 8 0 -0.727861 -0.779336 -1.337142 12 8 0 -2.735222 0.530728 -0.349956 13 16 0 -1.418422 0.363090 -0.848280 14 6 0 1.718232 2.081115 0.169548 15 6 0 2.782879 -0.488488 -0.825965 16 1 0 3.397769 0.358053 -1.094184 17 1 0 3.165962 -1.425222 -1.204978 18 1 0 2.594547 2.195381 -0.451404 19 1 0 1.361263 3.018423 0.568863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354125 0.000000 3 C 2.429435 2.821488 0.000000 4 C 1.452456 2.440050 1.351473 0.000000 5 H 1.091452 2.138802 3.391791 2.183277 0.000000 6 H 2.183377 3.397599 2.137518 1.088033 2.464551 7 C 2.475823 1.475473 2.530030 2.887788 3.475114 8 C 2.869994 2.521196 1.477688 2.474848 3.959827 9 H 3.432386 3.905612 1.090987 2.135624 4.304604 10 H 2.134417 1.091481 3.911914 3.441065 2.491507 11 O 3.139468 3.176953 2.435866 2.771820 3.907065 12 O 3.189628 3.186579 4.274156 3.780538 3.319705 13 S 2.857723 2.610568 3.250815 3.171901 3.442009 14 C 3.677677 2.445387 3.786370 4.227738 4.570503 15 C 4.202659 3.775974 2.441662 3.666270 5.289198 16 H 4.905625 4.221601 3.453260 4.592472 5.986407 17 H 4.854911 4.654653 2.697078 4.026475 5.913901 18 H 4.599964 3.454600 4.228226 4.927107 5.554957 19 H 4.048468 2.708544 4.667396 4.886142 4.761876 6 7 8 9 10 6 H 0.000000 7 C 3.974582 0.000000 8 C 3.474422 1.488461 0.000000 9 H 2.500093 3.497739 2.192828 0.000000 10 H 4.306140 2.192103 3.497532 4.993747 0.000000 11 O 3.378476 3.068009 2.714395 2.812387 3.962647 12 O 4.220841 3.968602 4.495860 4.981043 3.311140 13 S 3.858583 2.907818 3.254806 3.941560 3.057982 14 C 5.313579 1.343155 2.490711 4.662128 2.647267 15 C 4.559673 2.489051 1.342603 2.648866 4.662071 16 H 5.546678 2.776750 2.140831 3.728058 4.937069 17 H 4.740205 3.488476 2.135335 2.449958 5.612602 18 H 6.009068 2.139530 2.776279 4.933451 3.727290 19 H 5.944738 2.137469 3.490162 5.614058 2.451667 11 12 13 14 15 11 O 0.000000 12 O 2.592354 0.000000 13 S 1.421618 1.417882 0.000000 14 C 4.054093 4.744137 3.718358 0.000000 15 C 3.559662 5.631591 4.286795 2.954214 0.000000 16 H 4.286433 6.180394 4.822467 2.717868 1.080122 17 H 3.949240 6.275410 4.933748 4.034805 1.080682 18 H 4.546633 5.584603 4.429302 1.080077 2.716416 19 H 4.735005 4.879964 4.097040 1.079549 4.032984 16 17 18 19 16 H 0.000000 17 H 1.801688 0.000000 18 H 2.105731 3.742079 0.000000 19 H 3.740408 5.113652 1.799815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4749577 0.8821063 0.8295090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9674136417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 -0.000061 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426428910453E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137870 -0.000130495 0.000476013 2 6 0.002012562 -0.000284192 0.002642602 3 6 0.002792037 -0.000735404 0.003170097 4 6 0.000535791 -0.000225652 0.000664048 5 1 -0.000051320 -0.000015284 -0.000045923 6 1 -0.000006692 -0.000001891 0.000001770 7 6 0.001130150 -0.000370888 0.001486833 8 6 0.001426894 -0.000386020 0.001613488 9 1 0.000404285 -0.000064399 0.000479293 10 1 0.000256321 -0.000029729 0.000300971 11 8 -0.002900417 0.000991257 -0.004916132 12 8 -0.000846049 0.001371384 0.000066319 13 16 -0.004268206 -0.000388345 -0.004275821 14 6 -0.000252008 -0.000236247 -0.000546873 15 6 -0.000074866 0.000425047 -0.000608976 16 1 -0.000155258 0.000053095 -0.000197033 17 1 0.000015262 0.000054179 -0.000071934 18 1 -0.000118233 -0.000015396 -0.000151850 19 1 -0.000038124 -0.000011019 -0.000086892 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916132 RMS 0.001410652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005418496 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.33504 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521036 -0.359716 1.769709 2 6 0 -0.025817 0.820671 1.330696 3 6 0 0.923308 -1.620171 0.275568 4 6 0 -0.042991 -1.617015 1.219376 5 1 0 -1.327420 -0.404989 2.503760 6 1 0 -0.533535 -2.531804 1.545792 7 6 0 1.144524 0.895129 0.435624 8 6 0 1.664099 -0.396040 -0.091894 9 1 0 1.216936 -2.537108 -0.237630 10 1 0 -0.418814 1.770370 1.697951 11 8 0 -0.738709 -0.775635 -1.355336 12 8 0 -2.738427 0.535829 -0.349671 13 16 0 -1.426302 0.362370 -0.856248 14 6 0 1.717063 2.080170 0.166956 15 6 0 2.782740 -0.486606 -0.829027 16 1 0 3.390247 0.362383 -1.106194 17 1 0 3.166809 -1.422384 -1.209335 18 1 0 2.588657 2.194853 -0.460575 19 1 0 1.358868 3.018063 0.563780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353251 0.000000 3 C 2.430501 2.823446 0.000000 4 C 1.453339 2.440287 1.350747 0.000000 5 H 1.091392 2.138338 3.392239 2.183668 0.000000 6 H 2.183634 3.397518 2.137039 1.088126 2.464000 7 C 2.475582 1.475261 2.530077 2.887096 3.475341 8 C 2.870836 2.521897 1.477260 2.474745 3.960642 9 H 3.433801 3.908806 1.091037 2.134679 4.305217 10 H 2.133745 1.091445 3.914107 3.441606 2.491401 11 O 3.160107 3.204867 2.476972 2.796620 3.921298 12 O 3.195402 3.203595 4.295062 3.789725 3.319359 13 S 2.869942 2.637066 3.275995 3.184294 3.447937 14 C 3.678443 2.445047 3.786076 4.227831 4.572258 15 C 4.205290 3.776423 2.441841 3.668588 5.292215 16 H 4.908195 4.221132 3.453343 4.594934 5.989742 17 H 4.858411 4.655740 2.697657 4.029806 5.917792 18 H 4.601107 3.454346 4.227258 4.927286 5.557169 19 H 4.049407 2.708144 4.667547 4.886610 4.764132 6 7 8 9 10 6 H 0.000000 7 C 3.973943 0.000000 8 C 3.474636 1.488405 0.000000 9 H 2.498954 3.498395 2.192115 0.000000 10 H 4.306392 2.191698 3.497914 4.997651 0.000000 11 O 3.397465 3.089588 2.741142 2.859476 3.988362 12 O 4.226665 3.977825 4.507445 5.010028 3.331283 13 S 3.865627 2.926074 3.272613 3.971948 3.085681 14 C 5.313820 1.343245 2.490266 4.661875 2.646108 15 C 4.562925 2.488430 1.342730 2.646895 4.661492 16 H 5.550263 2.775661 2.140934 3.726223 4.935038 17 H 4.744901 3.488035 2.135461 2.447208 5.612725 18 H 6.009566 2.139621 2.775511 4.931814 3.726165 19 H 5.945297 2.137573 3.489867 5.614475 2.450150 11 12 13 14 15 11 O 0.000000 12 O 2.594257 0.000000 13 S 1.420186 1.417173 0.000000 14 C 4.062488 4.743762 3.725389 0.000000 15 C 3.572274 5.635462 4.293895 2.952285 0.000000 16 H 4.290155 6.177625 4.823029 2.715005 1.080124 17 H 3.961397 6.280559 4.940312 4.032843 1.080659 18 H 4.549259 5.580545 4.431077 1.080104 2.713604 19 H 4.740778 4.876854 4.101994 1.079544 4.031131 16 17 18 19 16 H 0.000000 17 H 1.801653 0.000000 18 H 2.101742 3.738891 0.000000 19 H 3.737372 5.111766 1.799821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4672256 0.8760572 0.8263714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5050090395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 -0.000061 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505506618373E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189991 -0.000139506 0.000457318 2 6 0.001792972 -0.000283497 0.002333590 3 6 0.002527625 -0.000637425 0.002880301 4 6 0.000582287 -0.000211402 0.000675297 5 1 -0.000039031 -0.000014248 -0.000038208 6 1 0.000008147 -0.000004451 0.000012152 7 6 0.001067220 -0.000327949 0.001379670 8 6 0.001348714 -0.000344670 0.001498335 9 1 0.000360737 -0.000049133 0.000436442 10 1 0.000227291 -0.000031123 0.000266575 11 8 -0.002730493 0.000905280 -0.004562869 12 8 -0.000778264 0.001270832 0.000065303 13 16 -0.003978085 -0.000323226 -0.003976770 14 6 -0.000231397 -0.000221030 -0.000457167 15 6 -0.000070561 0.000350444 -0.000521695 16 1 -0.000141373 0.000041365 -0.000173262 17 1 0.000009566 0.000045862 -0.000065593 18 1 -0.000106174 -0.000014628 -0.000130201 19 1 -0.000039173 -0.000011493 -0.000079219 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562869 RMS 0.001301751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005628811 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.63827 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519918 -0.360395 1.772295 2 6 0 -0.016274 0.819127 1.342976 3 6 0 0.936880 -1.623360 0.290937 4 6 0 -0.039688 -1.618266 1.223230 5 1 0 -1.330189 -0.406107 2.501939 6 1 0 -0.532934 -2.532570 1.547199 7 6 0 1.150124 0.893111 0.443048 8 6 0 1.670993 -0.397815 -0.083623 9 1 0 1.240577 -2.542808 -0.211893 10 1 0 -0.405064 1.768886 1.714421 11 8 0 -0.749867 -0.771966 -1.373766 12 8 0 -2.741652 0.540964 -0.349362 13 16 0 -1.434303 0.361735 -0.864321 14 6 0 1.715927 2.079224 0.164633 15 6 0 2.782637 -0.484951 -0.831872 16 1 0 3.382905 0.366298 -1.117760 17 1 0 3.167448 -1.419830 -1.213579 18 1 0 2.582978 2.194335 -0.469122 19 1 0 1.356253 3.017656 0.558821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352496 0.000000 3 C 2.431412 2.825072 0.000000 4 C 1.454075 2.440446 1.350141 0.000000 5 H 1.091333 2.137935 3.392615 2.183992 0.000000 6 H 2.183845 3.397428 2.136635 1.088209 2.463531 7 C 2.475321 1.475069 2.530067 2.886408 3.475479 8 C 2.871571 2.522499 1.476881 2.474630 3.961350 9 H 3.435006 3.911508 1.091079 2.133877 4.305718 10 H 2.133162 1.091407 3.915923 3.442030 2.491312 11 O 3.181190 3.232711 2.518179 2.822228 3.935952 12 O 3.201558 3.220103 4.315771 3.799464 3.319501 13 S 2.882588 2.663113 3.301171 3.197378 3.454291 14 C 3.679038 2.444760 3.785762 4.227794 4.573695 15 C 4.207620 3.776835 2.442026 3.670608 5.294889 16 H 4.910451 4.220746 3.453434 4.597050 5.992669 17 H 4.861535 4.656715 2.698227 4.032758 5.921271 18 H 4.602017 3.454129 4.226361 4.927308 5.558991 19 H 4.050156 2.707814 4.667619 4.886907 4.766008 6 7 8 9 10 6 H 0.000000 7 C 3.973301 0.000000 8 C 3.474774 1.488347 0.000000 9 H 2.497970 3.498952 2.191507 0.000000 10 H 4.306604 2.191342 3.498223 5.000952 0.000000 11 O 3.417430 3.111794 2.768577 2.906492 4.013940 12 O 4.233437 3.987210 4.519220 5.038520 3.350617 13 S 3.873615 2.944629 3.290785 4.002126 3.112766 14 C 5.313897 1.343321 2.489853 4.661642 2.645137 15 C 4.565713 2.487886 1.342841 2.645202 4.660990 16 H 5.553309 2.774701 2.141016 3.724656 4.933276 17 H 4.748991 3.487650 2.135578 2.444849 5.612837 18 H 6.009833 2.139699 2.774810 4.930389 3.725220 19 H 5.945664 2.137658 3.489589 5.614814 2.448893 11 12 13 14 15 11 O 0.000000 12 O 2.596227 0.000000 13 S 1.418895 1.416498 0.000000 14 C 4.071375 4.743463 3.732621 0.000000 15 C 3.585332 5.639422 4.301222 2.950574 0.000000 16 H 4.294297 6.175042 4.823872 2.712465 1.080129 17 H 3.973757 6.285622 4.946925 4.031099 1.080638 18 H 4.552492 5.576707 4.433188 1.080127 2.711094 19 H 4.746774 4.873564 4.106878 1.079539 4.029498 16 17 18 19 16 H 0.000000 17 H 1.801626 0.000000 18 H 2.098174 3.736042 0.000000 19 H 3.734694 5.110098 1.799827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4595538 0.8699762 0.8231449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0418621847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000209 -0.000053 0.000142 Rot= 1.000000 0.000072 -0.000060 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577986610983E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239072 -0.000145421 0.000443634 2 6 0.001587557 -0.000274854 0.002045779 3 6 0.002287669 -0.000553034 0.002608255 4 6 0.000626285 -0.000199761 0.000687535 5 1 -0.000027639 -0.000013564 -0.000030641 6 1 0.000021307 -0.000006626 0.000022176 7 6 0.000994049 -0.000288114 0.001262320 8 6 0.001260839 -0.000306307 0.001376201 9 1 0.000320757 -0.000036598 0.000394820 10 1 0.000198886 -0.000030991 0.000233091 11 8 -0.002583813 0.000826775 -0.004233282 12 8 -0.000714130 0.001166567 0.000063738 13 16 -0.003696455 -0.000256575 -0.003689919 14 6 -0.000203446 -0.000205306 -0.000365421 15 6 -0.000058113 0.000280867 -0.000431838 16 1 -0.000127303 0.000030731 -0.000150671 17 1 0.000006270 0.000037747 -0.000056909 18 1 -0.000093427 -0.000013488 -0.000109174 19 1 -0.000038366 -0.000012049 -0.000069694 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233282 RMS 0.001199132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005812900 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.94150 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518401 -0.361187 1.775043 2 6 0 -0.007064 0.817508 1.354695 3 6 0 0.950301 -1.626375 0.306115 4 6 0 -0.035832 -1.619549 1.227529 5 1 0 -1.332365 -0.407264 2.500457 6 1 0 -0.531302 -2.533477 1.549406 7 6 0 1.155784 0.891150 0.450439 8 6 0 1.677993 -0.399531 -0.075337 9 1 0 1.263658 -2.548115 -0.186559 10 1 0 -0.391996 1.767249 1.730072 11 8 0 -0.761418 -0.768325 -1.392464 12 8 0 -2.744898 0.546100 -0.349028 13 16 0 -1.442421 0.361202 -0.872500 14 6 0 1.714877 2.078277 0.162646 15 6 0 2.782616 -0.483540 -0.834433 16 1 0 3.375819 0.369777 -1.128800 17 1 0 3.167990 -1.417597 -1.217529 18 1 0 2.577612 2.193838 -0.476922 19 1 0 1.353517 3.017183 0.554139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351843 0.000000 3 C 2.432188 2.826417 0.000000 4 C 1.454689 2.440543 1.349633 0.000000 5 H 1.091277 2.137582 3.392924 2.184257 0.000000 6 H 2.184016 3.397328 2.136295 1.088282 2.463124 7 C 2.475039 1.474896 2.530017 2.885729 3.475534 8 C 2.872198 2.523013 1.476546 2.474491 3.961947 9 H 3.436026 3.913773 1.091111 2.133203 4.306115 10 H 2.132660 1.091369 3.917409 3.442354 2.491243 11 O 3.202799 3.260491 2.559571 2.848758 3.951098 12 O 3.208136 3.236058 4.336283 3.809804 3.320198 13 S 2.895711 2.688655 3.326367 3.211229 3.461140 14 C 3.679448 2.444504 3.785446 4.227633 4.574817 15 C 4.209638 3.777211 2.442192 3.672310 5.297205 16 H 4.912389 4.220439 3.453512 4.598812 5.995189 17 H 4.864254 4.657574 2.698745 4.035291 5.924304 18 H 4.602695 3.453933 4.225556 4.927187 5.560435 19 H 4.050687 2.707515 4.667626 4.887027 4.767489 6 7 8 9 10 6 H 0.000000 7 C 3.972664 0.000000 8 C 3.474838 1.488287 0.000000 9 H 2.497133 3.499420 2.190994 0.000000 10 H 4.306773 2.191034 3.498469 5.003701 0.000000 11 O 3.438505 3.134614 2.796704 2.953437 4.039286 12 O 4.241208 3.996689 4.531124 5.066466 3.368977 13 S 3.882646 2.963390 3.309255 4.032060 3.139067 14 C 5.313821 1.343384 2.489483 4.661442 2.644328 15 C 4.568040 2.487418 1.342936 2.643755 4.660568 16 H 5.555832 2.773874 2.141082 3.723323 4.931785 17 H 4.752460 3.487320 2.135685 2.442836 5.612939 18 H 6.009897 2.139764 2.774193 4.929189 3.724429 19 H 5.945833 2.137725 3.489335 5.615091 2.447849 11 12 13 14 15 11 O 0.000000 12 O 2.598204 0.000000 13 S 1.417731 1.415858 0.000000 14 C 4.080875 4.743307 3.740107 0.000000 15 C 3.598982 5.643508 4.308826 2.949091 0.000000 16 H 4.299014 6.172706 4.825060 2.710264 1.080135 17 H 3.986527 6.290679 4.953692 4.029585 1.080619 18 H 4.556506 5.573196 4.435731 1.080145 2.708910 19 H 4.753134 4.870212 4.111788 1.079534 4.028091 16 17 18 19 16 H 0.000000 17 H 1.801603 0.000000 18 H 2.095060 3.733565 0.000000 19 H 3.732391 5.108659 1.799831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4519469 0.8638599 0.8198162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5774726264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 -0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644302487331E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283474 -0.000149598 0.000434890 2 6 0.001397257 -0.000260783 0.001780236 3 6 0.002069189 -0.000479729 0.002353651 4 6 0.000665136 -0.000190235 0.000700388 5 1 -0.000017247 -0.000013174 -0.000023151 6 1 0.000032815 -0.000008508 0.000031731 7 6 0.000915198 -0.000252351 0.001141342 8 6 0.001167692 -0.000271199 0.001252457 9 1 0.000284379 -0.000026502 0.000354938 10 1 0.000171694 -0.000029638 0.000201168 11 8 -0.002454764 0.000755090 -0.003926049 12 8 -0.000654284 0.001062451 0.000062306 13 16 -0.003428271 -0.000192000 -0.003419754 14 6 -0.000169123 -0.000189579 -0.000275837 15 6 -0.000038613 0.000218716 -0.000343235 16 1 -0.000113292 0.000021482 -0.000129481 17 1 0.000005042 0.000030250 -0.000047000 18 1 -0.000080301 -0.000012182 -0.000089338 19 1 -0.000035979 -0.000012511 -0.000059262 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926049 RMS 0.001103495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005940550 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 4.24471 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516450 -0.362085 1.777994 2 6 0 0.001777 0.815834 1.365812 3 6 0 0.963569 -1.629232 0.321072 4 6 0 -0.031377 -1.620878 1.232318 5 1 0 -1.333896 -0.408475 2.499379 6 1 0 -0.528584 -2.534533 1.552508 7 6 0 1.161451 0.889252 0.457722 8 6 0 1.685050 -0.401185 -0.067102 9 1 0 1.286133 -2.553040 -0.161736 10 1 0 -0.379727 1.765497 1.744753 11 8 0 -0.773425 -0.764710 -1.411443 12 8 0 -2.748165 0.551205 -0.348665 13 16 0 -1.450656 0.360787 -0.880789 14 6 0 1.713972 2.077327 0.161052 15 6 0 2.782728 -0.482376 -0.836649 16 1 0 3.369066 0.372819 -1.139232 17 1 0 3.168547 -1.415702 -1.221031 18 1 0 2.572667 2.193364 -0.483869 19 1 0 1.350768 3.016633 0.549862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351276 0.000000 3 C 2.432846 2.827520 0.000000 4 C 1.455203 2.440591 1.349206 0.000000 5 H 1.091222 2.137272 3.393172 2.184472 0.000000 6 H 2.184152 3.397219 2.136007 1.088348 2.462765 7 C 2.474736 1.474741 2.529938 2.885063 3.475517 8 C 2.872719 2.523447 1.476249 2.474321 3.962438 9 H 3.436880 3.915647 1.091134 2.132639 4.306419 10 H 2.132230 1.091330 3.918609 3.442597 2.491196 11 O 3.225005 3.288192 2.601183 2.876305 3.966807 12 O 3.215172 3.251407 4.356584 3.820784 3.321520 13 S 2.909367 2.713641 3.351586 3.225922 3.468564 14 C 3.679677 2.444264 3.785141 4.227360 4.575641 15 C 4.211343 3.777548 2.442322 3.673690 5.299164 16 H 4.914013 4.220206 3.453565 4.600227 5.997312 17 H 4.866566 4.658320 2.699186 4.037392 5.926884 18 H 4.603150 3.453749 4.224850 4.926944 5.561526 19 H 4.050993 2.707225 4.667582 4.886980 4.768585 6 7 8 9 10 6 H 0.000000 7 C 3.972036 0.000000 8 C 3.474836 1.488228 0.000000 9 H 2.496432 3.499807 2.190564 0.000000 10 H 4.306898 2.190773 3.498662 5.005952 0.000000 11 O 3.460813 3.158023 2.825509 3.000279 4.064299 12 O 4.250033 4.006200 4.543096 5.093805 3.386208 13 S 3.892818 2.982279 3.327963 4.061704 3.164423 14 C 5.313611 1.343435 2.489159 4.661281 2.643657 15 C 4.569924 2.487026 1.343016 2.642528 4.660224 16 H 5.557862 2.773180 2.141134 3.722198 4.930554 17 H 4.755321 3.487041 2.135781 2.441132 5.613034 18 H 6.009791 2.139820 2.773669 4.928213 3.723769 19 H 5.945814 2.137775 3.489107 5.615319 2.446981 11 12 13 14 15 11 O 0.000000 12 O 2.600140 0.000000 13 S 1.416679 1.415255 0.000000 14 C 4.091095 4.743367 3.747908 0.000000 15 C 3.613354 5.647761 4.316759 2.947834 0.000000 16 H 4.304451 6.170683 4.826660 2.708398 1.080142 17 H 3.999899 6.295811 4.960717 4.028299 1.080604 18 H 4.561460 5.570119 4.438807 1.080159 2.707057 19 H 4.759986 4.866923 4.116825 1.079530 4.026907 16 17 18 19 16 H 0.000000 17 H 1.801585 0.000000 18 H 2.092399 3.731466 0.000000 19 H 3.730457 5.107443 1.799836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4444124 0.8577057 0.8163724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1114749173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 -0.000055 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704916193479E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322019 -0.000152793 0.000430281 2 6 0.001222573 -0.000243240 0.001537652 3 6 0.001869653 -0.000415669 0.002115971 4 6 0.000696780 -0.000182289 0.000712720 5 1 -0.000007953 -0.000013021 -0.000015781 6 1 0.000042657 -0.000010117 0.000040615 7 6 0.000834328 -0.000221015 0.001021753 8 6 0.001072667 -0.000239400 0.001131093 9 1 0.000251483 -0.000018522 0.000317089 10 1 0.000146156 -0.000027379 0.000171291 11 8 -0.002337905 0.000689559 -0.003638432 12 8 -0.000598748 0.000961351 0.000061325 13 16 -0.003176455 -0.000132306 -0.003168712 14 6 -0.000129966 -0.000174142 -0.000191585 15 6 -0.000013733 0.000165218 -0.000258914 16 1 -0.000099530 0.000013758 -0.000109838 17 1 0.000005440 0.000023627 -0.000036767 18 1 -0.000067115 -0.000010859 -0.000071079 19 1 -0.000032349 -0.000012764 -0.000048682 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638432 RMS 0.001015049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005993930 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.54793 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514041 -0.363089 1.781189 2 6 0 0.010215 0.814123 1.376288 3 6 0 0.976669 -1.631939 0.335767 4 6 0 -0.026290 -1.622262 1.237635 5 1 0 -1.334736 -0.409758 2.498776 6 1 0 -0.524738 -2.535743 1.556588 7 6 0 1.167080 0.887421 0.464836 8 6 0 1.692120 -0.402775 -0.058975 9 1 0 1.307952 -2.557593 -0.137541 10 1 0 -0.368361 1.763669 1.758334 11 8 0 -0.785932 -0.761123 -1.430697 12 8 0 -2.751455 0.556253 -0.348266 13 16 0 -1.459006 0.360499 -0.889195 14 6 0 1.713274 2.076374 0.159897 15 6 0 2.783025 -0.481450 -0.838466 16 1 0 3.362725 0.375436 -1.148970 17 1 0 3.169232 -1.414141 -1.223966 18 1 0 2.568248 2.192907 -0.489876 19 1 0 1.348119 3.015999 0.546091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350784 0.000000 3 C 2.433401 2.828416 0.000000 4 C 1.455633 2.440600 1.348847 0.000000 5 H 1.091169 2.136997 3.393365 2.184645 0.000000 6 H 2.184259 3.397099 2.135764 1.088407 2.462444 7 C 2.474415 1.474603 2.529839 2.884416 3.475438 8 C 2.873138 2.523812 1.475986 2.474122 3.962826 9 H 3.437591 3.917176 1.091148 2.132172 4.306642 10 H 2.131864 1.091291 3.919561 3.442770 2.491168 11 O 3.247856 3.315783 2.643006 2.904929 3.983140 12 O 3.222699 3.266099 4.376642 3.832431 3.323540 13 S 2.923609 2.738028 3.376811 3.241515 3.476649 14 C 3.679742 2.444033 3.784851 4.226997 4.576196 15 C 4.212749 3.777847 2.442411 3.674766 5.300781 16 H 4.915340 4.220036 3.453587 4.601316 5.999060 17 H 4.868487 4.658956 2.699543 4.039078 5.929023 18 H 4.603407 3.453570 4.224246 4.926605 5.562300 19 H 4.051091 2.706930 4.667498 4.886788 4.769329 6 7 8 9 10 6 H 0.000000 7 C 3.971426 0.000000 8 C 3.474774 1.488170 0.000000 9 H 2.495857 3.500117 2.190205 0.000000 10 H 4.306983 2.190554 3.498810 5.007761 0.000000 11 O 3.484447 3.181980 2.854957 3.046950 4.088870 12 O 4.259950 4.015684 4.555083 5.120471 3.402169 13 S 3.904219 3.001228 3.346856 4.091002 3.188699 14 C 5.313291 1.343475 2.488881 4.661159 2.643102 15 C 4.571400 2.486701 1.343083 2.641497 4.659954 16 H 5.559441 2.772608 2.141174 3.721256 4.929565 17 H 4.757613 3.486810 2.135866 2.439706 5.613123 18 H 6.009551 2.139869 2.773236 4.927447 3.723220 19 H 5.945632 2.137808 3.488905 5.615504 2.446256 11 12 13 14 15 11 O 0.000000 12 O 2.602003 0.000000 13 S 1.415730 1.414690 0.000000 14 C 4.102123 4.743712 3.756085 0.000000 15 C 3.628555 5.652220 4.325076 2.946788 0.000000 16 H 4.310742 6.169037 4.828747 2.706845 1.080148 17 H 4.014037 6.301098 4.968098 4.027230 1.080591 18 H 4.567490 5.567578 4.442515 1.080169 2.705518 19 H 4.767444 4.863819 4.122096 1.079527 4.025929 16 17 18 19 16 H 0.000000 17 H 1.801569 0.000000 18 H 2.090167 3.729726 0.000000 19 H 3.728866 5.106436 1.799840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4369603 0.8515130 0.8128020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6437194190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000244 -0.000077 0.000208 Rot= 1.000000 0.000072 -0.000051 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760294031204E-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=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353952 -0.000155236 0.000428559 2 6 0.001063793 -0.000223781 0.001318494 3 6 0.001687017 -0.000359489 0.001894779 4 6 0.000719751 -0.000175371 0.000722943 5 1 0.000000185 -0.000013035 -0.000008657 6 1 0.000050814 -0.000011422 0.000048569 7 6 0.000754302 -0.000194008 0.000907200 8 6 0.000978364 -0.000210804 0.001014948 9 1 0.000221890 -0.000012408 0.000281455 10 1 0.000122622 -0.000024542 0.000143827 11 8 -0.002228440 0.000629440 -0.003367237 12 8 -0.000547213 0.000865258 0.000060828 13 16 -0.002942450 -0.000079351 -0.002937784 14 6 -0.000087899 -0.000159147 -0.000114863 15 6 0.000014567 0.000120678 -0.000181170 16 1 -0.000086190 0.000007579 -0.000091861 17 1 0.000006991 0.000017996 -0.000026879 18 1 -0.000054214 -0.000009603 -0.000054643 19 1 -0.000027840 -0.000012754 -0.000038507 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367237 RMS 0.000933660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005962527 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.85113 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511159 -0.364197 1.784664 2 6 0 0.018221 0.812391 1.386093 3 6 0 0.989577 -1.634504 0.350153 4 6 0 -0.020559 -1.623710 1.243505 5 1 0 -1.334850 -0.411124 2.498713 6 1 0 -0.519746 -2.537112 1.561704 7 6 0 1.172632 0.885660 0.471731 8 6 0 1.699161 -0.404299 -0.051007 9 1 0 1.329059 -2.561782 -0.114091 10 1 0 -0.357979 1.761799 1.770709 11 8 0 -0.798959 -0.757571 -1.450198 12 8 0 -2.754763 0.561222 -0.347827 13 16 0 -1.467473 0.360343 -0.897726 14 6 0 1.712842 2.075414 0.159213 15 6 0 2.783554 -0.480749 -0.839846 16 1 0 3.356872 0.377654 -1.157939 17 1 0 3.170144 -1.412895 -1.226247 18 1 0 2.564454 2.192457 -0.494878 19 1 0 1.345680 3.015282 0.542902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350356 0.000000 3 C 2.433867 2.829134 0.000000 4 C 1.455992 2.440578 1.348544 0.000000 5 H 1.091116 2.136752 3.393513 2.184782 0.000000 6 H 2.184341 3.396972 2.135560 1.088459 2.462155 7 C 2.474083 1.474480 2.529726 2.883795 3.475309 8 C 2.873467 2.524114 1.475751 2.473896 3.963123 9 H 3.438176 3.918405 1.091154 2.131787 4.306796 10 H 2.131553 1.091252 3.920301 3.442886 2.491156 11 O 3.271376 3.343218 2.684983 2.934644 4.000137 12 O 3.230740 3.280092 4.396416 3.844755 3.326319 13 S 2.938488 2.761786 3.402016 3.258051 3.485476 14 C 3.679670 2.443809 3.784581 4.226568 4.576522 15 C 4.213879 3.778106 2.442458 3.675563 5.302083 16 H 4.916393 4.219916 3.453579 4.602112 6.000461 17 H 4.870045 4.659489 2.699818 4.040384 5.930754 18 H 4.603498 3.453396 4.223736 4.926195 5.562805 19 H 4.051013 2.706631 4.667383 4.886481 4.769769 6 7 8 9 10 6 H 0.000000 7 C 3.970838 0.000000 8 C 3.474663 1.488114 0.000000 9 H 2.495392 3.500359 2.189906 0.000000 10 H 4.307028 2.190373 3.498922 5.009184 0.000000 11 O 3.509456 3.206429 2.884985 3.093351 4.112897 12 O 4.270982 4.025092 4.567032 5.146396 3.416746 13 S 3.916916 3.020186 3.365886 4.119890 3.211790 14 C 5.312893 1.343506 2.488645 4.661070 2.642645 15 C 4.572513 2.486439 1.343138 2.640640 4.659748 16 H 5.560620 2.772147 2.141204 3.720474 4.928789 17 H 4.759393 3.486622 2.135941 2.438529 5.613205 18 H 6.009214 2.139912 2.772886 4.926865 3.722763 19 H 5.945322 2.137826 3.488726 5.615653 2.445646 11 12 13 14 15 11 O 0.000000 12 O 2.603768 0.000000 13 S 1.414875 1.414163 0.000000 14 C 4.114019 4.744404 3.764703 0.000000 15 C 3.644662 5.656920 4.333823 2.945931 0.000000 16 H 4.317995 6.167825 4.831389 2.705571 1.080153 17 H 4.029066 6.306606 4.975921 4.026354 1.080580 18 H 4.574697 5.565665 4.446950 1.080175 2.704263 19 H 4.775598 4.861013 4.127704 1.079526 4.025134 16 17 18 19 16 H 0.000000 17 H 1.801554 0.000000 18 H 2.088322 3.728314 0.000000 19 H 3.727578 5.105615 1.799843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4296032 0.8452843 0.8090954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1743082118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 -0.000047 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.810889128707E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378896 -0.000156788 0.000428250 2 6 0.000921062 -0.000203661 0.001123005 3 6 0.001519665 -0.000310213 0.001689843 4 6 0.000733173 -0.000168932 0.000729283 5 1 0.000007143 -0.000013138 -0.000001932 6 1 0.000057293 -0.000012374 0.000055339 7 6 0.000677311 -0.000170955 0.000800206 8 6 0.000886812 -0.000185218 0.000905871 9 1 0.000195396 -0.000007897 0.000248193 10 1 0.000101372 -0.000021454 0.000119045 11 8 -0.002122463 0.000573894 -0.003109506 12 8 -0.000499241 0.000775405 0.000060674 13 16 -0.002726684 -0.000034039 -0.002726944 14 6 -0.000045034 -0.000144677 -0.000047036 15 6 0.000044264 0.000084744 -0.000111613 16 1 -0.000073453 0.000002851 -0.000075641 17 1 0.000009245 0.000013377 -0.000017784 18 1 -0.000041940 -0.000008455 -0.000040160 19 1 -0.000022817 -0.000012470 -0.000029091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109506 RMS 0.000858965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005849970 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.15433 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507799 -0.365408 1.788451 2 6 0 0.025777 0.810651 1.395213 3 6 0 1.002265 -1.636931 0.364181 4 6 0 -0.014188 -1.625225 1.249940 5 1 0 -1.334218 -0.412585 2.499245 6 1 0 -0.513618 -2.538639 1.567887 7 6 0 1.178076 0.883970 0.478371 8 6 0 1.706138 -0.405756 -0.043241 9 1 0 1.349405 -2.565620 -0.091499 10 1 0 -0.348632 1.759918 1.781811 11 8 0 -0.812502 -0.754063 -1.469892 12 8 0 -2.758087 0.566094 -0.347342 13 16 0 -1.476062 0.360320 -0.906394 14 6 0 1.712728 2.074446 0.159022 15 6 0 2.784356 -0.480248 -0.840762 16 1 0 3.351575 0.379505 -1.166075 17 1 0 3.171367 -1.411936 -1.227822 18 1 0 2.561366 2.192005 -0.498837 19 1 0 1.343550 3.014487 0.540345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349983 0.000000 3 C 2.434257 2.829702 0.000000 4 C 1.456291 2.440532 1.348288 0.000000 5 H 1.091066 2.136535 3.393623 2.184889 0.000000 6 H 2.184403 3.396838 2.135389 1.088507 2.461893 7 C 2.473748 1.474371 2.529603 2.883205 3.475142 8 C 2.873715 2.524363 1.475542 2.473650 3.963339 9 H 3.438655 3.919377 1.091153 2.131474 4.306895 10 H 2.131288 1.091214 3.920865 3.442954 2.491157 11 O 3.295556 3.370441 2.727023 2.965419 4.017816 12 O 3.239306 3.293358 4.415861 3.857742 3.329906 13 S 2.954048 2.784908 3.427167 3.275552 3.495122 14 C 3.679493 2.443594 3.784333 4.226099 4.576664 15 C 4.214764 3.778329 2.442469 3.676119 5.303101 16 H 4.917202 4.219836 3.453542 4.602654 6.001553 17 H 4.871281 4.659930 2.700019 4.041355 5.932119 18 H 4.603457 3.453227 4.223311 4.925743 5.563089 19 H 4.050797 2.706329 4.667248 4.886093 4.769964 6 7 8 9 10 6 H 0.000000 7 C 3.970280 0.000000 8 C 3.474514 1.488059 0.000000 9 H 2.495023 3.500540 2.189658 0.000000 10 H 4.307038 2.190223 3.499005 5.010279 0.000000 11 O 3.535837 3.231297 2.915510 3.139355 4.136284 12 O 4.283119 4.034381 4.578895 5.171516 3.429866 13 S 3.930945 3.039117 3.385011 4.148306 3.233638 14 C 5.312446 1.343530 2.488445 4.661007 2.642268 15 C 4.573314 2.486230 1.343184 2.639935 4.659598 16 H 5.561459 2.771783 2.141226 3.719834 4.928194 17 H 4.760731 3.486472 2.136007 2.437574 5.613282 18 H 6.008816 2.139949 2.772606 4.926437 3.722384 19 H 5.944924 2.137832 3.488567 5.615769 2.445130 11 12 13 14 15 11 O 0.000000 12 O 2.605424 0.000000 13 S 1.414104 1.413673 0.000000 14 C 4.126817 4.745495 3.773821 0.000000 15 C 3.661716 5.661887 4.343043 2.945237 0.000000 16 H 4.326294 6.167099 4.834654 2.704538 1.080158 17 H 4.045072 6.312390 4.984255 4.025646 1.080571 18 H 4.583149 5.564451 4.452190 1.080178 2.703253 19 H 4.784515 4.858605 4.133747 1.079526 4.024494 16 17 18 19 16 H 0.000000 17 H 1.801540 0.000000 18 H 2.086815 3.727186 0.000000 19 H 3.726548 5.104953 1.799847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4223549 0.8390253 0.8052457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7035880546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 -0.000042 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857129056783E-02 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396836 -0.000157143 0.000427908 2 6 0.000794367 -0.000183872 0.000951134 3 6 0.001366382 -0.000267066 0.001501060 4 6 0.000736751 -0.000162455 0.000730157 5 1 0.000012937 -0.000013251 0.000004233 6 1 0.000062111 -0.000012918 0.000060692 7 6 0.000604988 -0.000151325 0.000702347 8 6 0.000799556 -0.000162429 0.000805042 9 1 0.000171777 -0.000004721 0.000217441 10 1 0.000082611 -0.000018415 0.000097125 11 8 -0.002017174 0.000522026 -0.002862965 12 8 -0.000454374 0.000692429 0.000060581 13 16 -0.002528855 0.000003548 -0.002535420 14 6 -0.000003427 -0.000130805 0.000011249 15 6 0.000073449 0.000056611 -0.000051252 16 1 -0.000061490 -0.000000564 -0.000061232 17 1 0.000011798 0.000009714 -0.000009776 18 1 -0.000030630 -0.000007420 -0.000027672 19 1 -0.000017614 -0.000011943 -0.000020652 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862965 RMS 0.000790471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005669202 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.45753 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503967 -0.366720 1.792570 2 6 0 0.032882 0.808915 1.403654 3 6 0 1.014701 -1.639226 0.377804 4 6 0 -0.007201 -1.626809 1.256928 5 1 0 -1.332834 -0.414149 2.500414 6 1 0 -0.506392 -2.540316 1.575127 7 6 0 1.183392 0.882350 0.484735 8 6 0 1.713021 -0.407144 -0.035710 9 1 0 1.368946 -2.569122 -0.069861 10 1 0 -0.340333 1.758052 1.791620 11 8 0 -0.826538 -0.750613 -1.489708 12 8 0 -2.761420 0.570854 -0.346805 13 16 0 -1.484776 0.360426 -0.915214 14 6 0 1.712974 2.073473 0.159331 15 6 0 2.785461 -0.479923 -0.841203 16 1 0 3.346886 0.381030 -1.173333 17 1 0 3.172966 -1.411227 -1.228671 18 1 0 2.559040 2.191542 -0.501743 19 1 0 1.341812 3.013624 0.538450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349659 0.000000 3 C 2.434581 2.830147 0.000000 4 C 1.456541 2.440469 1.348072 0.000000 5 H 1.091016 2.136340 3.393702 2.184973 0.000000 6 H 2.184447 3.396700 2.135245 1.088549 2.461656 7 C 2.473417 1.474272 2.529474 2.882651 3.474949 8 C 2.873896 2.524567 1.475354 2.473391 3.963485 9 H 3.439044 3.920134 1.091146 2.131221 4.306953 10 H 2.131063 1.091177 3.921286 3.442986 2.491165 11 O 3.320357 3.397392 2.769006 2.997172 4.036164 12 O 3.248394 3.305889 4.434930 3.871357 3.334329 13 S 2.970324 2.807415 3.452230 3.294014 3.505648 14 C 3.679244 2.443390 3.784105 4.225613 4.576667 15 C 4.215437 3.778516 2.442448 3.676474 5.303875 16 H 4.917802 4.219783 3.453483 4.602987 6.002376 17 H 4.872241 4.660289 2.700158 4.042047 5.933168 18 H 4.603323 3.453066 4.222957 4.925273 5.563206 19 H 4.050487 2.706034 4.667100 4.885659 4.769976 6 7 8 9 10 6 H 0.000000 7 C 3.969758 0.000000 8 C 3.474337 1.488007 0.000000 9 H 2.494736 3.500667 2.189452 0.000000 10 H 4.307019 2.190100 3.499067 5.011105 0.000000 11 O 3.563530 3.256503 2.946428 3.184822 4.158955 12 O 4.296319 4.043517 4.590630 5.195774 3.441506 13 S 3.946307 3.058004 3.404203 4.176195 3.254237 14 C 5.311979 1.343547 2.488273 4.660962 2.641956 15 C 4.573857 2.486066 1.343221 2.639363 4.659493 16 H 5.562019 2.771501 2.141242 3.719313 4.927750 17 H 4.761702 3.486353 2.136066 2.436811 5.613355 18 H 6.008390 2.139983 2.772382 4.926131 3.722068 19 H 5.944478 2.137828 3.488425 5.615855 2.444690 11 12 13 14 15 11 O 0.000000 12 O 2.606966 0.000000 13 S 1.413410 1.413219 0.000000 14 C 4.140520 4.747024 3.783488 0.000000 15 C 3.679724 5.667138 4.352769 2.944678 0.000000 16 H 4.335686 6.166894 4.838596 2.703706 1.080161 17 H 4.062091 6.318486 4.993153 4.025079 1.080564 18 H 4.592873 5.563984 4.458295 1.080178 2.702448 19 H 4.794230 4.856677 4.140315 1.079526 4.023983 16 17 18 19 16 H 0.000000 17 H 1.801526 0.000000 18 H 2.085591 3.726295 0.000000 19 H 3.725731 5.104424 1.799851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4152298 0.8327447 0.8012483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2321030679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000306 -0.000097 0.000292 Rot= 1.000000 0.000068 -0.000038 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899408089879E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408025 -0.000155918 0.000426278 2 6 0.000683496 -0.000165171 0.000802485 3 6 0.001226180 -0.000229438 0.001328428 4 6 0.000730767 -0.000155552 0.000724315 5 1 0.000017611 -0.000013303 0.000009683 6 1 0.000065332 -0.000013028 0.000064481 7 6 0.000538514 -0.000134542 0.000614529 8 6 0.000717784 -0.000142212 0.000713059 9 1 0.000150795 -0.000002602 0.000189314 10 1 0.000066444 -0.000015661 0.000078143 11 8 -0.001910884 0.000472996 -0.002626249 12 8 -0.000412226 0.000616499 0.000060247 13 16 -0.002348175 0.000033928 -0.002361962 14 6 0.000035071 -0.000117606 0.000059843 15 6 0.000100483 0.000035298 -0.000000530 16 1 -0.000050463 -0.000002869 -0.000048646 17 1 0.000014319 0.000006905 -0.000003002 18 1 -0.000020549 -0.000006499 -0.000017132 19 1 -0.000012523 -0.000011223 -0.000013286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626249 RMS 0.000727639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005444316 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.76073 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499678 -0.368125 1.797034 2 6 0 0.039549 0.807192 1.411441 3 6 0 1.026861 -1.641391 0.390984 4 6 0 0.000358 -1.628455 1.264442 5 1 0 -1.330709 -0.415816 2.502244 6 1 0 -0.498138 -2.542130 1.583379 7 6 0 1.188570 0.880800 0.490816 8 6 0 1.719788 -0.408464 -0.028437 9 1 0 1.387655 -2.572303 -0.049252 10 1 0 -0.333054 1.756217 1.800166 11 8 0 -0.841025 -0.747239 -1.509558 12 8 0 -2.764754 0.575494 -0.346215 13 16 0 -1.493625 0.360656 -0.924204 14 6 0 1.713606 2.072496 0.160134 15 6 0 2.786890 -0.479744 -0.841171 16 1 0 3.342842 0.382274 -1.179694 17 1 0 3.174983 -1.410727 -1.228804 18 1 0 2.557503 2.191063 -0.503615 19 1 0 1.340529 3.012705 0.537228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349377 0.000000 3 C 2.434852 2.830491 0.000000 4 C 1.456750 2.440393 1.347889 0.000000 5 H 1.090966 2.136166 3.393757 2.185036 0.000000 6 H 2.184478 3.396561 2.135125 1.088587 2.461442 7 C 2.473096 1.474184 2.529341 2.882136 3.474741 8 C 2.874021 2.524732 1.475186 2.473126 3.963575 9 H 3.439360 3.920715 1.091136 2.131018 4.306980 10 H 2.130869 1.091141 3.921595 3.442988 2.491176 11 O 3.345713 3.424018 2.810795 3.029776 4.055143 12 O 3.257991 3.317703 4.453581 3.885544 3.339595 13 S 2.987339 2.829356 3.477177 3.313415 3.517101 14 C 3.678954 2.443201 3.783896 4.225133 4.576574 15 C 4.215936 3.778670 2.442403 3.676670 5.304444 16 H 4.918228 4.219749 3.453407 4.603154 6.002974 17 H 4.872970 4.660580 2.700249 4.042514 5.933955 18 H 4.603128 3.452916 4.222662 4.924808 5.563200 19 H 4.050122 2.705751 4.666946 4.885208 4.769859 6 7 8 9 10 6 H 0.000000 7 C 3.969273 0.000000 8 C 3.474144 1.487957 0.000000 9 H 2.494517 3.500748 2.189280 0.000000 10 H 4.306975 2.189998 3.499113 5.011714 0.000000 11 O 3.592418 3.281960 2.977625 3.229608 4.180861 12 O 4.310505 4.052481 4.602203 5.219130 3.451699 13 S 3.962970 3.076849 3.423443 4.203518 3.273638 14 C 5.311517 1.343559 2.488123 4.660928 2.641695 15 C 4.574198 2.485940 1.343252 2.638901 4.659425 16 H 5.562359 2.771285 2.141253 3.718895 4.927423 17 H 4.762380 3.486262 2.136119 2.436214 5.613423 18 H 6.007961 2.140013 2.772201 4.925916 3.721803 19 H 5.944015 2.137817 3.488296 5.615915 2.444311 11 12 13 14 15 11 O 0.000000 12 O 2.608395 0.000000 13 S 1.412783 1.412798 0.000000 14 C 4.155108 4.749013 3.793747 0.000000 15 C 3.698657 5.672677 4.363024 2.944228 0.000000 16 H 4.346188 6.167233 4.843258 2.703036 1.080164 17 H 4.080117 6.324912 5.002647 4.024626 1.080557 18 H 4.603861 5.564285 4.465302 1.080177 2.701809 19 H 4.804757 4.855288 4.147478 1.079527 4.023574 16 17 18 19 16 H 0.000000 17 H 1.801511 0.000000 18 H 2.084600 3.725597 0.000000 19 H 3.725083 5.104002 1.799854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4082408 0.8264534 0.7971012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7605214011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 -0.000033 -0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938083743318E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.80D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.57D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412958 -0.000152869 0.000422438 2 6 0.000587980 -0.000148035 0.000676197 3 6 0.001098272 -0.000196773 0.001171834 4 6 0.000715916 -0.000147942 0.000711087 5 1 0.000021243 -0.000013237 0.000014323 6 1 0.000067049 -0.000012715 0.000066632 7 6 0.000478619 -0.000120029 0.000537088 8 6 0.000642384 -0.000124326 0.000630162 9 1 0.000132227 -0.000001293 0.000163894 10 1 0.000052897 -0.000013355 0.000062105 11 8 -0.001802918 0.000426020 -0.002398978 12 8 -0.000372475 0.000547469 0.000059370 13 16 -0.002183613 0.000058047 -0.002204969 14 6 0.000069047 -0.000105189 0.000099049 15 6 0.000124050 0.000019721 0.000040595 16 1 -0.000040512 -0.000004274 -0.000037845 17 1 0.000016557 0.000004829 0.000002495 18 1 -0.000011898 -0.000005677 -0.000008465 19 1 -0.000007783 -0.000010370 -0.000007012 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398978 RMS 0.000669945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005202282 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.06393 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494954 -0.369617 1.801844 2 6 0 0.045812 0.805486 1.418625 3 6 0 1.038724 -1.643434 0.403693 4 6 0 0.008434 -1.630154 1.272434 5 1 0 -1.327865 -0.417584 2.504738 6 1 0 -0.488953 -2.544059 1.592558 7 6 0 1.193611 0.879317 0.496622 8 6 0 1.726426 -0.409716 -0.021431 9 1 0 1.405521 -2.575186 -0.029720 10 1 0 -0.326727 1.754425 1.807528 11 8 0 -0.855911 -0.743965 -1.529349 12 8 0 -2.768082 0.580004 -0.345570 13 16 0 -1.502615 0.361005 -0.933386 14 6 0 1.714639 2.071519 0.161419 15 6 0 2.788651 -0.479683 -0.840685 16 1 0 3.339462 0.383279 -1.185161 17 1 0 3.177433 -1.410397 -1.228257 18 1 0 2.556753 2.190566 -0.504501 19 1 0 1.339741 3.011741 0.536672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349130 0.000000 3 C 2.435078 2.830754 0.000000 4 C 1.456924 2.440309 1.347734 0.000000 5 H 1.090918 2.136008 3.393795 2.185084 0.000000 6 H 2.184499 3.396421 2.135023 1.088621 2.461248 7 C 2.472790 1.474104 2.529209 2.881661 3.474525 8 C 2.874103 2.524865 1.475033 2.472863 3.963621 9 H 3.439617 3.921155 1.091123 2.130855 4.306985 10 H 2.130701 1.091108 3.921818 3.442969 2.491185 11 O 3.371539 3.450283 2.852251 3.063073 4.074693 12 O 3.268070 3.328848 4.471783 3.900228 3.345693 13 S 3.005108 2.850815 3.501993 3.333711 3.529510 14 C 3.678646 2.443029 3.783705 4.224674 4.576419 15 C 4.216294 3.778797 2.442342 3.676746 5.304848 16 H 4.918516 4.219726 3.453319 4.603198 6.003389 17 H 4.873516 4.660812 2.700304 4.042809 5.934530 18 H 4.602899 3.452780 4.222414 4.924361 5.563113 19 H 4.049734 2.705486 4.666792 4.884763 4.769662 6 7 8 9 10 6 H 0.000000 7 C 3.968829 0.000000 8 C 3.473944 1.487910 0.000000 9 H 2.494351 3.500791 2.189135 0.000000 10 H 4.306913 2.189912 3.499148 5.012155 0.000000 11 O 3.622334 3.307588 3.008987 3.273581 4.201992 12 O 4.325568 4.061267 4.613590 5.241560 3.460536 13 S 3.980867 3.095675 3.442729 4.230258 3.291952 14 C 5.311077 1.343568 2.487991 4.660896 2.641476 15 C 4.574386 2.485845 1.343277 2.638531 4.659383 16 H 5.562535 2.771123 2.141260 3.718560 4.927187 17 H 4.762833 3.486194 2.136167 2.435755 5.613486 18 H 6.007550 2.140042 2.772051 4.925764 3.721580 19 H 5.943562 2.137800 3.488176 5.615949 2.443979 11 12 13 14 15 11 O 0.000000 12 O 2.609717 0.000000 13 S 1.412216 1.412408 0.000000 14 C 4.170535 4.751467 3.804626 0.000000 15 C 3.718459 5.678500 4.373822 2.943866 0.000000 16 H 4.357786 6.168120 4.848669 2.702495 1.080167 17 H 4.099104 6.331665 5.012750 4.024264 1.080551 18 H 4.616066 5.565343 4.473221 1.080175 2.701301 19 H 4.816083 4.854473 4.155293 1.079528 4.023244 16 17 18 19 16 H 0.000000 17 H 1.801495 0.000000 18 H 2.083799 3.725050 0.000000 19 H 3.724568 5.103664 1.799858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013987 0.8201631 0.7928047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2895497305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 -0.000028 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973477006903E-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=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412290 -0.000147906 0.000415837 2 6 0.000507126 -0.000132707 0.000571034 3 6 0.000981995 -0.000168542 0.001031023 4 6 0.000693265 -0.000139528 0.000690390 5 1 0.000023922 -0.000013020 0.000018090 6 1 0.000067388 -0.000012026 0.000067185 7 6 0.000425667 -0.000107291 0.000469924 8 6 0.000573862 -0.000108533 0.000556263 9 1 0.000115847 -0.000000558 0.000141195 10 1 0.000041875 -0.000011553 0.000048907 11 8 -0.001693508 0.000380575 -0.002181567 12 8 -0.000334912 0.000484991 0.000057716 13 16 -0.002033918 0.000076926 -0.002062720 14 6 0.000097547 -0.000093639 0.000129467 15 6 0.000143267 0.000008831 0.000072588 16 1 -0.000031735 -0.000004986 -0.000028743 17 1 0.000018341 0.000003358 0.000006748 18 1 -0.000004764 -0.000004948 -0.000001531 19 1 -0.000003558 -0.000009446 -0.000001807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181567 RMS 0.000616921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004969751 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.36713 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489824 -0.371183 1.806993 2 6 0 0.051720 0.803801 1.425277 3 6 0 1.050278 -1.645357 0.415914 4 6 0 0.016959 -1.631893 1.280843 5 1 0 -1.324342 -0.419445 2.507885 6 1 0 -0.478956 -2.546079 1.602549 7 6 0 1.198526 0.877898 0.502176 8 6 0 1.732931 -0.410902 -0.014691 9 1 0 1.422546 -2.577793 -0.011281 10 1 0 -0.321245 1.752679 1.813832 11 8 0 -0.871137 -0.740816 -1.548985 12 8 0 -2.771395 0.584379 -0.344871 13 16 0 -1.511759 0.361465 -0.942784 14 6 0 1.716069 2.070546 0.163159 15 6 0 2.790739 -0.479712 -0.839772 16 1 0 3.336742 0.384090 -1.189762 17 1 0 3.180311 -1.410195 -1.227089 18 1 0 2.556757 2.190055 -0.504472 19 1 0 1.339467 3.010745 0.536763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348913 0.000000 3 C 2.435268 2.830955 0.000000 4 C 1.457070 2.440221 1.347602 0.000000 5 H 1.090870 2.135865 3.393820 2.185120 0.000000 6 H 2.184511 3.396284 2.134938 1.088652 2.461073 7 C 2.472504 1.474031 2.529077 2.881228 3.474309 8 C 2.874152 2.524972 1.474895 2.472608 3.963632 9 H 3.439827 3.921485 1.091108 2.130724 4.306978 10 H 2.130553 1.091076 3.921976 3.442933 2.491191 11 O 3.397738 3.476168 2.893243 3.096879 4.094737 12 O 3.278596 3.339394 4.489510 3.915319 3.352588 13 S 3.023640 2.871906 3.526673 3.354843 3.542888 14 C 3.678341 2.442875 3.783530 4.224245 4.576231 15 C 4.216544 3.778899 2.442270 3.676736 5.305123 16 H 4.918697 4.219710 3.453226 4.603155 6.003662 17 H 4.873919 4.660998 2.700334 4.042978 5.934940 18 H 4.602659 3.452657 4.222200 4.923943 5.562977 19 H 4.049349 2.705245 4.666640 4.884340 4.769424 6 7 8 9 10 6 H 0.000000 7 C 3.968423 0.000000 8 C 3.473743 1.487866 0.000000 9 H 2.494227 3.500803 2.189010 0.000000 10 H 4.306836 2.189838 3.499175 5.012468 0.000000 11 O 3.653074 3.333317 3.040407 3.316625 4.222374 12 O 4.341370 4.069879 4.624777 5.263056 3.468164 13 S 3.999902 3.114524 3.462069 4.256416 3.309340 14 C 5.310669 1.343575 2.487871 4.660863 2.641290 15 C 4.574464 2.485774 1.343299 2.638237 4.659360 16 H 5.562593 2.771005 2.141264 3.718294 4.927016 17 H 4.763121 3.486144 2.136212 2.435408 5.613543 18 H 6.007167 2.140068 2.771922 4.925652 3.721389 19 H 5.943136 2.137779 3.488064 5.615961 2.443686 11 12 13 14 15 11 O 0.000000 12 O 2.610941 0.000000 13 S 1.411701 1.412045 0.000000 14 C 4.186744 4.754379 3.816143 0.000000 15 C 3.739050 5.684589 4.385166 2.943570 0.000000 16 H 4.370434 6.169545 4.854840 2.702057 1.080169 17 H 4.118970 6.338725 5.023458 4.023972 1.080545 18 H 4.629413 5.567124 4.482040 1.080172 2.700894 19 H 4.828181 4.854248 4.163801 1.079530 4.022976 16 17 18 19 16 H 0.000000 17 H 1.801477 0.000000 18 H 2.083148 3.724619 0.000000 19 H 3.724153 5.103390 1.799861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3947111 0.8138856 0.7883606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8198570054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 -0.000024 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100587538009E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406779 -0.000141163 0.000406346 2 6 0.000439969 -0.000119188 0.000485308 3 6 0.000876688 -0.000144217 0.000905417 4 6 0.000664123 -0.000130333 0.000662775 5 1 0.000025759 -0.000012635 0.000020984 6 1 0.000066506 -0.000011049 0.000066273 7 6 0.000379688 -0.000095933 0.000412637 8 6 0.000512439 -0.000094595 0.000491078 9 1 0.000101434 -0.000000207 0.000121167 10 1 0.000033211 -0.000010232 0.000038395 11 8 -0.001583528 0.000336372 -0.001974995 12 8 -0.000299390 0.000428614 0.000055134 13 16 -0.001897776 0.000091530 -0.001933485 14 6 0.000120122 -0.000083004 0.000151883 15 6 0.000157661 0.000001668 0.000096228 16 1 -0.000024168 -0.000005192 -0.000021211 17 1 0.000019575 0.000002364 0.000009840 18 1 0.000000853 -0.000004302 0.000003810 19 1 0.000000058 -0.000008499 0.000002415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974995 RMS 0.000568171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004771187 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.67034 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484318 -0.372810 1.812467 2 6 0 0.057340 0.802141 1.431486 3 6 0 1.061515 -1.647167 0.427644 4 6 0 0.025858 -1.633657 1.289593 5 1 0 -1.320183 -0.421387 2.511657 6 1 0 -0.468283 -2.548162 1.613212 7 6 0 1.203338 0.876539 0.507514 8 6 0 1.739307 -0.412024 -0.008206 9 1 0 1.438750 -2.580147 0.006069 10 1 0 -0.316472 1.750977 1.819244 11 8 0 -0.886642 -0.737823 -1.568378 12 8 0 -2.774683 0.588616 -0.344125 13 16 0 -1.521068 0.362028 -0.952423 14 6 0 1.717884 2.069583 0.165326 15 6 0 2.793141 -0.479805 -0.838472 16 1 0 3.334664 0.384746 -1.193540 17 1 0 3.183590 -1.410084 -1.225375 18 1 0 2.557456 2.189536 -0.503623 19 1 0 1.339705 3.009730 0.537472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348722 0.000000 3 C 2.435430 2.831108 0.000000 4 C 1.457193 2.440130 1.347489 0.000000 5 H 1.090823 2.135733 3.393837 2.185146 0.000000 6 H 2.184517 3.396149 2.134865 1.088679 2.460916 7 C 2.472238 1.473965 2.528949 2.880832 3.474098 8 C 2.874178 2.525060 1.474770 2.472364 3.963619 9 H 3.440000 3.921731 1.091093 2.130620 4.306962 10 H 2.130420 1.091045 3.922088 3.442886 2.491191 11 O 3.424209 3.501682 2.933654 3.131002 4.115188 12 O 3.289529 3.349439 4.506747 3.930720 3.360233 13 S 3.042935 2.892766 3.551224 3.376741 3.557238 14 C 3.678050 2.442740 3.783366 4.223851 4.576030 15 C 4.216713 3.778982 2.442194 3.676669 5.305300 16 H 4.918800 4.219696 3.453130 4.603053 6.003826 17 H 4.874215 4.661147 2.700348 4.043059 5.935225 18 H 4.602421 3.452549 4.222012 4.923558 5.562815 19 H 4.048982 2.705028 4.666491 4.883946 4.769169 6 7 8 9 10 6 H 0.000000 7 C 3.968055 0.000000 8 C 3.473548 1.487825 0.000000 9 H 2.494134 3.500791 2.188903 0.000000 10 H 4.306749 2.189771 3.499196 5.012687 0.000000 11 O 3.684408 3.359093 3.071789 3.358643 4.242075 12 O 4.357754 4.078338 4.635755 5.283626 3.474773 13 S 4.019955 3.133453 3.481487 4.282012 3.326013 14 C 5.310298 1.343579 2.487759 4.660823 2.641128 15 C 4.574466 2.485723 1.343317 2.638003 4.659349 16 H 5.562572 2.770920 2.141266 3.718083 4.926890 17 H 4.763294 3.486108 2.136253 2.435153 5.613595 18 H 6.006818 2.140092 2.771808 4.925562 3.721224 19 H 5.942744 2.137756 3.487958 5.615953 2.443425 11 12 13 14 15 11 O 0.000000 12 O 2.612075 0.000000 13 S 1.411231 1.411707 0.000000 14 C 4.203666 4.757726 3.828305 0.000000 15 C 3.760337 5.690920 4.397053 2.943326 0.000000 16 H 4.384072 6.171482 4.861768 2.701698 1.080170 17 H 4.139610 6.346056 5.034749 4.023734 1.080539 18 H 4.643807 5.569568 4.491722 1.080168 2.700565 19 H 4.841010 4.854606 4.173025 1.079531 4.022754 16 17 18 19 16 H 0.000000 17 H 1.801458 0.000000 18 H 2.082620 3.724277 0.000000 19 H 3.723816 5.103166 1.799865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3881815 0.8076318 0.7837725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3520160768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 -0.000020 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103553758072E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.71D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397310 -0.000132904 0.000394244 2 6 0.000385303 -0.000107319 0.000417040 3 6 0.000781692 -0.000123293 0.000794204 4 6 0.000629896 -0.000120517 0.000629231 5 1 0.000026872 -0.000012097 0.000023060 6 1 0.000064564 -0.000009887 0.000064090 7 6 0.000340403 -0.000085643 0.000364542 8 6 0.000457985 -0.000082280 0.000434096 9 1 0.000088773 -0.000000090 0.000103668 10 1 0.000026660 -0.000009299 0.000030338 11 8 -0.001474272 0.000293355 -0.001780500 12 8 -0.000265784 0.000377864 0.000051553 13 16 -0.001773882 0.000102630 -0.001815636 14 6 0.000136803 -0.000073290 0.000167266 15 6 0.000167172 -0.000002616 0.000112525 16 1 -0.000017798 -0.000005044 -0.000015090 17 1 0.000020234 0.000001730 0.000011900 18 1 0.000005042 -0.000003726 0.000007739 19 1 0.000003028 -0.000007574 0.000005730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815636 RMS 0.000523379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004627404 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 6.97356 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478470 -0.374482 1.818248 2 6 0 0.062746 0.800506 1.437357 3 6 0 1.072437 -1.648866 0.438888 4 6 0 0.035051 -1.635428 1.298606 5 1 0 -1.315438 -0.423393 2.516019 6 1 0 -0.457080 -2.550276 1.624389 7 6 0 1.208076 0.875238 0.512680 8 6 0 1.745563 -0.413081 -0.001957 9 1 0 1.454158 -2.582268 0.022357 10 1 0 -0.312247 1.749314 1.823957 11 8 0 -0.902367 -0.735019 -1.587447 12 8 0 -2.777936 0.592712 -0.343336 13 16 0 -1.530555 0.362688 -0.962329 14 6 0 1.720058 2.068638 0.167883 15 6 0 2.795832 -0.479937 -0.836827 16 1 0 3.333194 0.385284 -1.196554 17 1 0 3.187226 -1.410032 -1.223201 18 1 0 2.558771 2.189019 -0.502059 19 1 0 1.340440 3.008708 0.538759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348551 0.000000 3 C 2.435570 2.831226 0.000000 4 C 1.457297 2.440040 1.347392 0.000000 5 H 1.090777 2.135612 3.393848 2.185164 0.000000 6 H 2.184518 3.396019 2.134801 1.088704 2.460775 7 C 2.471992 1.473903 2.528823 2.880470 3.473893 8 C 2.874188 2.525131 1.474655 2.472134 3.963589 9 H 3.440144 3.921914 1.091076 2.130536 4.306942 10 H 2.130299 1.091016 3.922167 3.442831 2.491185 11 O 3.450860 3.526857 2.973382 3.165248 4.135961 12 O 3.300827 3.359096 4.523485 3.946324 3.368573 13 S 3.062991 2.913552 3.575657 3.399326 3.572549 14 C 3.677780 2.442623 3.783212 4.223492 4.575829 15 C 4.216824 3.779048 2.442117 3.676567 5.305405 16 H 4.918847 4.219683 3.453037 4.602918 6.003911 17 H 4.874433 4.661268 2.700354 4.043083 5.935420 18 H 4.602194 3.452454 4.221840 4.923205 5.562643 19 H 4.048641 2.704834 4.666347 4.883585 4.768916 6 7 8 9 10 6 H 0.000000 7 C 3.967718 0.000000 8 C 3.473362 1.487787 0.000000 9 H 2.494065 3.500760 2.188808 0.000000 10 H 4.306655 2.189711 3.499213 5.012838 0.000000 11 O 3.716091 3.384883 3.103057 3.399560 4.261201 12 O 4.374550 4.086670 4.646526 5.303287 3.480591 13 S 4.040894 3.152532 3.501012 4.307074 3.342214 14 C 5.309963 1.343583 2.487655 4.660773 2.640987 15 C 4.574421 2.485688 1.343333 2.637818 4.659344 16 H 5.562501 2.770860 2.141267 3.717915 4.926794 17 H 4.763391 3.486084 2.136291 2.434969 5.613639 18 H 6.006501 2.140115 2.771702 4.925481 3.721080 19 H 5.942387 2.137730 3.487855 5.615925 2.443190 11 12 13 14 15 11 O 0.000000 12 O 2.613128 0.000000 13 S 1.410798 1.411391 0.000000 14 C 4.221231 4.761476 3.841111 0.000000 15 C 3.782219 5.697456 4.409467 2.943122 0.000000 16 H 4.398620 6.173890 4.869438 2.701402 1.080171 17 H 4.160901 6.353606 5.046588 4.023536 1.080532 18 H 4.659135 5.572596 4.502213 1.080163 2.700295 19 H 4.854526 4.855527 4.182977 1.079533 4.022568 16 17 18 19 16 H 0.000000 17 H 1.801438 0.000000 18 H 2.082189 3.723999 0.000000 19 H 3.723538 5.102978 1.799868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3818093 0.8014107 0.7790456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8864731117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000419 -0.000107 0.000411 Rot= 1.000000 0.000054 -0.000017 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106269887539E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384757 -0.000123544 0.000380058 2 6 0.000341791 -0.000096822 0.000364062 3 6 0.000696236 -0.000105276 0.000696265 4 6 0.000592011 -0.000110287 0.000591109 5 1 0.000027385 -0.000011426 0.000024416 6 1 0.000061755 -0.000008650 0.000060892 7 6 0.000307287 -0.000076201 0.000324751 8 6 0.000410121 -0.000071356 0.000384664 9 1 0.000077676 -0.000000113 0.000088508 10 1 0.000021933 -0.000008628 0.000024460 11 8 -0.001367184 0.000251686 -0.001599289 12 8 -0.000233953 0.000332263 0.000046972 13 16 -0.001661031 0.000110761 -0.001707722 14 6 0.000147999 -0.000064455 0.000176656 15 6 0.000172088 -0.000004737 0.000122620 16 1 -0.000012553 -0.000004668 -0.000010198 17 1 0.000020349 0.000001355 0.000013081 18 1 0.000007959 -0.000003210 0.000010434 19 1 0.000005373 -0.000006692 0.000008263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707722 RMS 0.000482292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004560236 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.27678 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472308 -0.376182 1.824318 2 6 0 0.068026 0.798900 1.443002 3 6 0 1.083041 -1.650459 0.449654 4 6 0 0.044458 -1.637186 1.307796 5 1 0 -1.310158 -0.425448 2.520933 6 1 0 -0.445497 -2.552393 1.635918 7 6 0 1.212773 0.873995 0.517726 8 6 0 1.751712 -0.414074 0.004084 9 1 0 1.468799 -2.584177 0.037618 10 1 0 -0.308392 1.747685 1.828187 11 8 0 -0.918260 -0.732436 -1.606129 12 8 0 -2.781143 0.596665 -0.342514 13 16 0 -1.540229 0.363435 -0.972529 14 6 0 1.722563 2.067717 0.170792 15 6 0 2.798784 -0.480088 -0.834884 16 1 0 3.332290 0.385739 -1.198870 17 1 0 3.191162 -1.410009 -1.220657 18 1 0 2.560611 2.188514 -0.499899 19 1 0 1.341643 3.007688 0.540585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348399 0.000000 3 C 2.435692 2.831317 0.000000 4 C 1.457387 2.439950 1.347308 0.000000 5 H 1.090730 2.135499 3.393856 2.185177 0.000000 6 H 2.184516 3.395892 2.134745 1.088725 2.460647 7 C 2.471765 1.473846 2.528702 2.880140 3.473698 8 C 2.874188 2.525192 1.474551 2.471919 3.963548 9 H 3.440267 3.922051 1.091060 2.130467 4.306921 10 H 2.130186 1.090986 3.922222 3.442770 2.491173 11 O 3.477608 3.551753 3.012344 3.199431 4.156979 12 O 3.312448 3.368491 4.539716 3.962025 3.377550 13 S 3.083803 2.934435 3.599990 3.422514 3.588809 14 C 3.677533 2.442522 3.783066 4.223166 4.575635 15 C 4.216894 3.779102 2.442043 3.676447 5.305459 16 H 4.918857 4.219669 3.452948 4.602764 6.003939 17 H 4.874596 4.661367 2.700356 4.043072 5.935549 18 H 4.601983 3.452372 4.221679 4.922882 5.562470 19 H 4.048329 2.704663 4.666206 4.883253 4.768674 6 7 8 9 10 6 H 0.000000 7 C 3.967411 0.000000 8 C 3.473185 1.487752 0.000000 9 H 2.494013 3.500716 2.188724 0.000000 10 H 4.306557 2.189654 3.499226 5.012941 0.000000 11 O 3.747882 3.410672 3.134149 3.439317 4.279891 12 O 4.391583 4.094911 4.657092 5.322055 3.485870 13 S 4.062571 3.171838 3.520678 4.331636 3.358211 14 C 5.309661 1.343585 2.487555 4.660714 2.640863 15 C 4.574349 2.485664 1.343348 2.637671 4.659341 16 H 5.562401 2.770820 2.141267 3.717782 4.926716 17 H 4.763439 3.486069 2.136327 2.434843 5.613676 18 H 6.006213 2.140137 2.771603 4.925399 3.720953 19 H 5.942064 2.137703 3.487757 5.615880 2.442978 11 12 13 14 15 11 O 0.000000 12 O 2.614109 0.000000 13 S 1.410400 1.411093 0.000000 14 C 4.239369 4.765591 3.854553 0.000000 15 C 3.804591 5.704158 4.422388 2.942949 0.000000 16 H 4.413995 6.176722 4.877824 2.701156 1.080172 17 H 4.182708 6.361313 5.058926 4.023368 1.080525 18 H 4.675279 5.576118 4.513445 1.080158 2.700070 19 H 4.868683 4.856981 4.193660 1.079534 4.022407 16 17 18 19 16 H 0.000000 17 H 1.801417 0.000000 18 H 2.081837 3.723769 0.000000 19 H 3.723304 5.102817 1.799871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755897 0.7952300 0.7741865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4235499261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 -0.000014 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108757612072E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370023 -0.000113508 0.000364515 2 6 0.000307946 -0.000087392 0.000324079 3 6 0.000619542 -0.000089720 0.000610293 4 6 0.000551824 -0.000099903 0.000549921 5 1 0.000027431 -0.000010654 0.000025192 6 1 0.000058272 -0.000007438 0.000056957 7 6 0.000279654 -0.000067469 0.000292261 8 6 0.000368257 -0.000061600 0.000342024 9 1 0.000067922 -0.000000198 0.000075444 10 1 0.000018730 -0.000008086 0.000020466 11 8 -0.001263657 0.000211620 -0.001432358 12 8 -0.000203820 0.000291380 0.000041491 13 16 -0.001558075 0.000116266 -0.001608529 14 6 0.000154388 -0.000056413 0.000181130 15 6 0.000172946 -0.000005278 0.000127700 16 1 -0.000008311 -0.000004154 -0.000006340 17 1 0.000019979 0.000001157 0.000013538 18 1 0.000009800 -0.000002742 0.000012089 19 1 0.000007149 -0.000005866 0.000010130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608529 RMS 0.000444704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004591349 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.58000 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465860 -0.377891 1.830662 2 6 0 0.073265 0.797326 1.448541 3 6 0 1.093329 -1.651946 0.459953 4 6 0 0.053999 -1.638915 1.317081 5 1 0 -1.304387 -0.427531 2.526365 6 1 0 -0.433684 -2.554483 1.647633 7 6 0 1.217466 0.872810 0.522706 8 6 0 1.757767 -0.415002 0.009942 9 1 0 1.482696 -2.585890 0.051888 10 1 0 -0.304727 1.746087 1.832157 11 8 0 -0.934271 -0.730108 -1.624373 12 8 0 -2.784292 0.600472 -0.341668 13 16 0 -1.550101 0.364258 -0.983047 14 6 0 1.725365 2.066829 0.174015 15 6 0 2.801961 -0.480239 -0.832686 16 1 0 3.331904 0.386137 -1.200549 17 1 0 3.195331 -1.409990 -1.217836 18 1 0 2.562877 2.188033 -0.497261 19 1 0 1.343284 3.006684 0.542908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348261 0.000000 3 C 2.435802 2.831390 0.000000 4 C 1.457464 2.439861 1.347236 0.000000 5 H 1.090685 2.135393 3.393861 2.185185 0.000000 6 H 2.184511 3.395770 2.134695 1.088744 2.460533 7 C 2.471556 1.473793 2.528585 2.879835 3.473511 8 C 2.874181 2.525243 1.474456 2.471721 3.963499 9 H 3.440373 3.922153 1.091043 2.130410 4.306899 10 H 2.130081 1.090957 3.922261 3.442706 2.491155 11 O 3.504388 3.576449 3.050469 3.233382 4.178177 12 O 3.324355 3.377756 4.555428 3.977713 3.387112 13 S 3.105370 2.955586 3.624231 3.446220 3.606006 14 C 3.677309 2.442435 3.782925 4.222866 4.575453 15 C 4.216937 3.779147 2.441974 3.676319 5.305478 16 H 4.918841 4.219655 3.452864 4.602604 6.003927 17 H 4.874720 4.661449 2.700358 4.043041 5.935632 18 H 4.601787 3.452301 4.221525 4.922585 5.562303 19 H 4.048045 2.704512 4.666069 4.882949 4.768448 6 7 8 9 10 6 H 0.000000 7 C 3.967127 0.000000 8 C 3.473020 1.487720 0.000000 9 H 2.493973 3.500660 2.188648 0.000000 10 H 4.306458 2.189600 3.499236 5.013009 0.000000 11 O 3.779544 3.436462 3.165020 3.477860 4.298310 12 O 4.408675 4.103094 4.667453 5.339941 3.490873 13 S 4.084840 3.191449 3.540518 4.355723 3.374283 14 C 5.309384 1.343587 2.487459 4.660643 2.640754 15 C 4.574262 2.485650 1.343361 2.637555 4.659338 16 H 5.562287 2.770795 2.141266 3.717676 4.926648 17 H 4.763458 3.486060 2.136359 2.434761 5.613705 18 H 6.005948 2.140158 2.771506 4.925312 3.720841 19 H 5.941769 2.137675 3.487662 5.615819 2.442788 11 12 13 14 15 11 O 0.000000 12 O 2.615024 0.000000 13 S 1.410030 1.410812 0.000000 14 C 4.258018 4.770024 3.868619 0.000000 15 C 3.827353 5.710977 4.435790 2.942798 0.000000 16 H 4.430111 6.179925 4.886898 2.700948 1.080171 17 H 4.204893 6.369107 5.071707 4.023223 1.080517 18 H 4.692118 5.580033 4.525343 1.080152 2.699879 19 H 4.883440 4.858932 4.205073 1.079535 4.022267 16 17 18 19 16 H 0.000000 17 H 1.801394 0.000000 18 H 2.081549 3.723573 0.000000 19 H 3.723106 5.102676 1.799874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3695144 0.7890952 0.7692041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9634625131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 -0.000012 -0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111037191267E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353977 -0.000103201 0.000348431 2 6 0.000282267 -0.000078738 0.000294850 3 6 0.000550712 -0.000076214 0.000534893 4 6 0.000510583 -0.000089600 0.000507172 5 1 0.000027131 -0.000009817 0.000025533 6 1 0.000054305 -0.000006327 0.000052548 7 6 0.000256727 -0.000059341 0.000266013 8 6 0.000331668 -0.000052824 0.000305333 9 1 0.000059336 -0.000000317 0.000064201 10 1 0.000016744 -0.000007562 0.000018035 11 8 -0.001164938 0.000173506 -0.001280317 12 8 -0.000175249 0.000254809 0.000035234 13 16 -0.001464014 0.000119308 -0.001517052 14 6 0.000156802 -0.000049071 0.000181745 15 6 0.000170454 -0.000004711 0.000128931 16 1 -0.000004932 -0.000003561 -0.000003331 17 1 0.000019217 0.000001071 0.000013433 18 1 0.000010771 -0.000002312 0.000012894 19 1 0.000008439 -0.000005099 0.000011455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517052 RMS 0.000410439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004740476 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.88323 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459148 -0.379592 1.837271 2 6 0 0.078553 0.795789 1.454094 3 6 0 1.103291 -1.653327 0.469793 4 6 0 0.063596 -1.640595 1.326382 5 1 0 -1.298160 -0.429621 2.532289 6 1 0 -0.421786 -2.556521 1.659377 7 6 0 1.222191 0.871686 0.527676 8 6 0 1.763740 -0.415861 0.015645 9 1 0 1.495861 -2.587419 0.065196 10 1 0 -0.301069 1.744516 1.836095 11 8 0 -0.950357 -0.728071 -1.642143 12 8 0 -2.787365 0.604131 -0.340809 13 16 0 -1.560177 0.365144 -0.993902 14 6 0 1.728427 2.065982 0.177515 15 6 0 2.805327 -0.480372 -0.830277 16 1 0 3.331993 0.386504 -1.201650 17 1 0 3.199664 -1.409952 -1.214827 18 1 0 2.565467 2.187589 -0.494266 19 1 0 1.345330 3.005706 0.545689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.435901 2.831449 0.000000 4 C 1.457531 2.439775 1.347172 0.000000 5 H 1.090639 2.135292 3.393864 2.185189 0.000000 6 H 2.184505 3.395653 2.134649 1.088761 2.460429 7 C 2.471363 1.473743 2.528473 2.879554 3.473333 8 C 2.874172 2.525289 1.474369 2.471537 3.963447 9 H 3.440466 3.922230 1.091026 2.130363 4.306877 10 H 2.129982 1.090927 3.922288 3.442639 2.491134 11 O 3.531153 3.601039 3.087692 3.266947 4.199515 12 O 3.336516 3.387019 4.570602 3.993282 3.397215 13 S 3.127689 2.977176 3.648381 3.470353 3.624132 14 C 3.677105 2.442361 3.782787 4.222591 4.575283 15 C 4.216962 3.779185 2.441912 3.676192 5.305472 16 H 4.918809 4.219639 3.452787 4.602444 6.003888 17 H 4.874818 4.661520 2.700362 4.043002 5.935684 18 H 4.601606 3.452239 4.221375 4.922308 5.562143 19 H 4.047786 2.704378 4.665933 4.882668 4.768238 6 7 8 9 10 6 H 0.000000 7 C 3.966863 0.000000 8 C 3.472866 1.487692 0.000000 9 H 2.493940 3.500598 2.188579 0.000000 10 H 4.306358 2.189546 3.499242 5.013053 0.000000 11 O 3.810859 3.462268 3.195631 3.515133 4.316642 12 O 4.425656 4.111252 4.677606 5.356945 3.495863 13 S 4.107547 3.211441 3.560558 4.379347 3.390708 14 C 5.309130 1.343589 2.487367 4.660562 2.640659 15 C 4.574170 2.485643 1.343373 2.637464 4.659331 16 H 5.562168 2.770782 2.141264 3.717592 4.926583 17 H 4.763461 3.486057 2.136389 2.434714 5.613727 18 H 6.005700 2.140177 2.771413 4.925216 3.720742 19 H 5.941496 2.137646 3.487569 5.615744 2.442617 11 12 13 14 15 11 O 0.000000 12 O 2.615880 0.000000 13 S 1.409686 1.410545 0.000000 14 C 4.277121 4.774729 3.883295 0.000000 15 C 3.850408 5.717861 4.449640 2.942666 0.000000 16 H 4.446889 6.183441 4.896625 2.700772 1.080170 17 H 4.227320 6.376908 5.084866 4.023093 1.080509 18 H 4.709534 5.584237 4.537827 1.080146 2.699714 19 H 4.898763 4.861339 4.217213 1.079536 4.022141 16 17 18 19 16 H 0.000000 17 H 1.801371 0.000000 18 H 2.081313 3.723401 0.000000 19 H 3.722935 5.102550 1.799877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3635721 0.7830108 0.7641098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5063624355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 -0.000011 -0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113127750261E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337398 -0.000092949 0.000332570 2 6 0.000263290 -0.000070631 0.000274269 3 6 0.000488844 -0.000064424 0.000468667 4 6 0.000469374 -0.000079583 0.000464241 5 1 0.000026610 -0.000008944 0.000025586 6 1 0.000050037 -0.000005366 0.000047905 7 6 0.000237697 -0.000051747 0.000244946 8 6 0.000299606 -0.000044856 0.000273760 9 1 0.000051742 -0.000000453 0.000054506 10 1 0.000015698 -0.000006979 0.000016853 11 8 -0.001072041 0.000137705 -0.001143353 12 8 -0.000148100 0.000222177 0.000028353 13 16 -0.001377954 0.000119957 -0.001432485 14 6 0.000156112 -0.000042329 0.000179486 15 6 0.000165380 -0.000003395 0.000127373 16 1 -0.000002260 -0.000002928 -0.000000995 17 1 0.000018159 0.000001049 0.000012919 18 1 0.000011067 -0.000001914 0.000013038 19 1 0.000009340 -0.000004390 0.000012360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432485 RMS 0.000379328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005027762 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 8.18645 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452188 -0.381265 1.844142 2 6 0 0.083974 0.794298 1.459775 3 6 0 1.112914 -1.654598 0.479174 4 6 0 0.073175 -1.642209 1.335627 5 1 0 -1.291503 -0.431698 2.538694 6 1 0 -0.409941 -2.558481 1.671003 7 6 0 1.226978 0.870627 0.532687 8 6 0 1.769635 -0.416646 0.021216 9 1 0 1.508289 -2.588771 0.077554 10 1 0 -0.297244 1.742976 1.840216 11 8 0 -0.966479 -0.726354 -1.659418 12 8 0 -2.790344 0.607641 -0.339949 13 16 0 -1.570456 0.366075 -1.005110 14 6 0 1.731715 2.065187 0.181259 15 6 0 2.808847 -0.480473 -0.827693 16 1 0 3.332513 0.386860 -1.202219 17 1 0 3.204091 -1.409879 -1.211708 18 1 0 2.568284 2.187194 -0.491025 19 1 0 1.347750 3.004767 0.548896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348019 0.000000 3 C 2.435992 2.831499 0.000000 4 C 1.457591 2.439691 1.347117 0.000000 5 H 1.090594 2.135197 3.393866 2.185189 0.000000 6 H 2.184498 3.395540 2.134607 1.088776 2.460335 7 C 2.471184 1.473696 2.528366 2.879291 3.473163 8 C 2.874162 2.525330 1.474290 2.471367 3.963393 9 H 3.440550 3.922291 1.091009 2.130324 4.306856 10 H 2.129888 1.090895 3.922307 3.442571 2.491110 11 O 3.557880 3.625630 3.123953 3.299994 4.220972 12 O 3.348905 3.396402 4.585206 4.008631 3.407834 13 S 3.150758 2.999361 3.672423 3.494821 3.643186 14 C 3.676920 2.442297 3.782653 4.222334 4.575126 15 C 4.216977 3.779218 2.441855 3.676069 5.305451 16 H 4.918769 4.219624 3.452716 4.602289 6.003831 17 H 4.874899 4.661582 2.700368 4.042960 5.935715 18 H 4.601439 3.452185 4.221226 4.922048 5.561991 19 H 4.047549 2.704257 4.665800 4.882405 4.768044 6 7 8 9 10 6 H 0.000000 7 C 3.966617 0.000000 8 C 3.472722 1.487666 0.000000 9 H 2.493913 3.500531 2.188516 0.000000 10 H 4.306259 2.189493 3.499245 5.013079 0.000000 11 O 3.841630 3.488112 3.225952 3.551076 4.335078 12 O 4.442362 4.119410 4.687538 5.373045 3.501093 13 S 4.130545 3.231877 3.580810 4.402493 3.407756 14 C 5.308891 1.343590 2.487277 4.660472 2.640574 15 C 4.574078 2.485641 1.343385 2.637393 4.659320 16 H 5.562050 2.770777 2.141262 3.717525 4.926520 17 H 4.763458 3.486057 2.136417 2.434693 5.613740 18 H 6.005466 2.140195 2.771320 4.925111 3.720654 19 H 5.941240 2.137616 3.487478 5.615658 2.442464 11 12 13 14 15 11 O 0.000000 12 O 2.616682 0.000000 13 S 1.409364 1.410291 0.000000 14 C 4.296631 4.779657 3.898562 0.000000 15 C 3.873668 5.724756 4.463901 2.942547 0.000000 16 H 4.464259 6.187216 4.906973 2.700619 1.080168 17 H 4.249859 6.384638 5.098332 4.022975 1.080500 18 H 4.727415 5.588623 4.550816 1.080139 2.699568 19 H 4.914628 4.864164 4.230078 1.079536 4.022027 16 17 18 19 16 H 0.000000 17 H 1.801347 0.000000 18 H 2.081116 3.723246 0.000000 19 H 3.722785 5.102433 1.799880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3577490 0.7769801 0.7589172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0523813142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 -0.000011 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115047438741E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320969 -0.000082991 0.000317567 2 6 0.000249635 -0.000062917 0.000260424 3 6 0.000433079 -0.000054066 0.000410310 4 6 0.000429088 -0.000070002 0.000422286 5 1 0.000025967 -0.000008065 0.000025479 6 1 0.000045633 -0.000004574 0.000043230 7 6 0.000221817 -0.000044635 0.000228076 8 6 0.000271331 -0.000037558 0.000246504 9 1 0.000044984 -0.000000598 0.000046104 10 1 0.000015347 -0.000006304 0.000016628 11 8 -0.000985672 0.000104491 -0.001021256 12 8 -0.000122258 0.000193141 0.000021030 13 16 -0.001299105 0.000118297 -0.001354162 14 6 0.000153148 -0.000036113 0.000175228 15 6 0.000158479 -0.000001609 0.000123954 16 1 -0.000000148 -0.000002274 0.000000820 17 1 0.000016904 0.000001059 0.000012130 18 1 0.000010861 -0.000001541 0.000012699 19 1 0.000009942 -0.000003739 0.000012948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354162 RMS 0.000351203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005466965 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.48967 # 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 -0.444991 -0.382893 1.851280 2 6 0 0.089603 0.792862 1.465692 3 6 0 1.122173 -1.655754 0.488087 4 6 0 0.082665 -1.643739 1.344749 5 1 0 -1.284430 -0.433740 2.545581 6 1 0 -0.398275 -2.560342 1.682380 7 6 0 1.231855 0.869640 0.537784 8 6 0 1.775452 -0.417353 0.026671 9 1 0 1.519956 -2.589953 0.088958 10 1 0 -0.293093 1.741473 1.844722 11 8 0 -0.982602 -0.724988 -1.676189 12 8 0 -2.793207 0.610999 -0.339098 13 16 0 -1.580934 0.367032 -1.016679 14 6 0 1.735199 2.064453 0.185216 15 6 0 2.812484 -0.480529 -0.824965 16 1 0 3.333432 0.387224 -1.202291 17 1 0 3.208542 -1.409753 -1.208552 18 1 0 2.571237 2.186860 -0.487644 19 1 0 1.350519 3.003879 0.552503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347912 0.000000 3 C 2.436078 2.831543 0.000000 4 C 1.457645 2.439611 1.347068 0.000000 5 H 1.090549 2.135106 3.393868 2.185188 0.000000 6 H 2.184490 3.395432 2.134568 1.088788 2.460249 7 C 2.471016 1.473651 2.528264 2.879046 3.473002 8 C 2.874152 2.525369 1.474217 2.471210 3.963339 9 H 3.440626 3.922339 1.090991 2.130290 4.306836 10 H 2.129799 1.090863 3.922320 3.442503 2.491085 11 O 3.584563 3.650329 3.159193 3.332411 4.242554 12 O 3.361501 3.406014 4.599196 4.023658 3.418956 13 S 3.174578 3.022282 3.696320 3.519532 3.663174 14 C 3.676750 2.442242 3.782522 4.222093 4.574980 15 C 4.216985 3.779248 2.441805 3.675953 5.305419 16 H 4.918725 4.219609 3.452652 4.602142 6.003764 17 H 4.874968 4.661638 2.700377 4.042920 5.935732 18 H 4.601284 3.452138 4.221080 4.921802 5.561848 19 H 4.047332 2.704148 4.665670 4.882157 4.767865 6 7 8 9 10 6 H 0.000000 7 C 3.966385 0.000000 8 C 3.472588 1.487644 0.000000 9 H 2.493889 3.500462 2.188458 0.000000 10 H 4.306162 2.189440 3.499245 5.013093 0.000000 11 O 3.871686 3.514020 3.255954 3.585615 4.353811 12 O 4.458640 4.127583 4.697227 5.388200 3.506795 13 S 4.153688 3.252807 3.601274 4.425123 3.425674 14 C 5.308667 1.343591 2.487191 4.660375 2.640501 15 C 4.573989 2.485644 1.343395 2.637338 4.659306 16 H 5.561935 2.770778 2.141260 3.717473 4.926455 17 H 4.763452 3.486060 2.136441 2.434692 5.613747 18 H 6.005242 2.140213 2.771230 4.924997 3.720576 19 H 5.940998 2.137586 3.487390 5.615562 2.442327 11 12 13 14 15 11 O 0.000000 12 O 2.617434 0.000000 13 S 1.409064 1.410050 0.000000 14 C 4.316509 4.784756 3.914401 0.000000 15 C 3.897053 5.731603 4.478531 2.942438 0.000000 16 H 4.482158 6.191194 4.917912 2.700486 1.080165 17 H 4.272385 6.392212 5.112031 4.022864 1.080490 18 H 4.745658 5.593090 4.564228 1.080131 2.699435 19 H 4.931021 4.867370 4.243667 1.079536 4.021922 16 17 18 19 16 H 0.000000 17 H 1.801323 0.000000 18 H 2.080949 3.723102 0.000000 19 H 3.722651 5.102324 1.799882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3520306 0.7710064 0.7536427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6016778455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000481 -0.000086 0.000470 Rot= 1.000000 0.000029 -0.000011 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116813468283E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.46D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305197 -0.000073499 0.000303860 2 6 0.000240080 -0.000055522 0.000251652 3 6 0.000382624 -0.000044900 0.000358662 4 6 0.000390420 -0.000060948 0.000382202 5 1 0.000025291 -0.000007202 0.000025308 6 1 0.000041231 -0.000003948 0.000038678 7 6 0.000208413 -0.000037976 0.000214529 8 6 0.000246197 -0.000030840 0.000222852 9 1 0.000038927 -0.000000742 0.000038780 10 1 0.000015497 -0.000005535 0.000017094 11 8 -0.000906272 0.000074092 -0.000913451 12 8 -0.000097644 0.000167390 0.000013449 13 16 -0.001226712 0.000114401 -0.001281505 14 6 0.000148624 -0.000030358 0.000169696 15 6 0.000150430 0.000000453 0.000119425 16 1 0.000001540 -0.000001621 0.000002249 17 1 0.000015531 0.000001089 0.000011180 18 1 0.000010300 -0.000001194 0.000012035 19 1 0.000010326 -0.000003139 0.000013304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281505 RMS 0.000325878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006061344 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.79290 # 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 -0.437563 -0.384455 1.858695 2 6 0 0.095508 0.791494 1.471939 3 6 0 1.131036 -1.656791 0.496518 4 6 0 0.092001 -1.645169 1.353690 5 1 0 -1.276943 -0.435725 2.552966 6 1 0 -0.386906 -2.562085 1.693393 7 6 0 1.236841 0.868734 0.543005 8 6 0 1.781186 -0.417972 0.032023 9 1 0 1.530822 -2.590965 0.099386 10 1 0 -0.288473 1.740016 1.849795 11 8 0 -0.998698 -0.723997 -1.692461 12 8 0 -2.795926 0.614204 -0.338266 13 16 0 -1.591602 0.367990 -1.028609 14 6 0 1.738848 2.063792 0.189360 15 6 0 2.816208 -0.480527 -0.822117 16 1 0 3.334724 0.387612 -1.201889 17 1 0 3.212955 -1.409563 -1.205417 18 1 0 2.574242 2.186598 -0.484213 19 1 0 1.353615 3.003053 0.556488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347813 0.000000 3 C 2.436158 2.831583 0.000000 4 C 1.457693 2.439534 1.347024 0.000000 5 H 1.090505 2.135020 3.393869 2.185183 0.000000 6 H 2.184483 3.395329 2.134530 1.088800 2.460171 7 C 2.470860 1.473610 2.528167 2.878815 3.472847 8 C 2.874144 2.525407 1.474151 2.471065 3.963285 9 H 3.440697 3.922379 1.090974 2.130262 4.306816 10 H 2.129715 1.090830 3.922329 3.442435 2.491059 11 O 3.611214 3.675245 3.193352 3.364107 4.264290 12 O 3.374290 3.415943 4.612517 4.038268 3.430581 13 S 3.199141 3.046053 3.720014 3.544387 3.684108 14 C 3.676595 2.442195 3.782396 4.221867 4.574846 15 C 4.216990 3.779277 2.441761 3.675844 5.305382 16 H 4.918679 4.219596 3.452594 4.602003 6.003690 17 H 4.875029 4.661691 2.700387 4.042882 5.935739 18 H 4.601141 3.452096 4.220937 4.921570 5.561714 19 H 4.047132 2.704049 4.665542 4.881924 4.767700 6 7 8 9 10 6 H 0.000000 7 C 3.966165 0.000000 8 C 3.472463 1.487624 0.000000 9 H 2.493867 3.500391 2.188405 0.000000 10 H 4.306069 2.189387 3.499242 5.013099 0.000000 11 O 3.900880 3.540018 3.285613 3.618667 4.373026 12 O 4.474353 4.135775 4.706640 5.402351 3.513173 13 S 4.176833 3.274264 3.621930 4.447170 3.444679 14 C 5.308454 1.343592 2.487107 4.660272 2.640436 15 C 4.573906 2.485651 1.343405 2.637297 4.659288 16 H 5.561825 2.770784 2.141257 3.717431 4.926390 17 H 4.763445 3.486064 2.136463 2.434706 5.613748 18 H 6.005028 2.140230 2.771141 4.924878 3.720506 19 H 5.940769 2.137554 3.487305 5.615460 2.442203 11 12 13 14 15 11 O 0.000000 12 O 2.618139 0.000000 13 S 1.408783 1.409819 0.000000 14 C 4.336724 4.789976 3.930787 0.000000 15 C 3.920495 5.738344 4.493485 2.942337 0.000000 16 H 4.500542 6.195325 4.929411 2.700365 1.080162 17 H 4.294791 6.399549 5.125888 4.022759 1.080480 18 H 4.764171 5.597538 4.577986 1.080123 2.699311 19 H 4.947934 4.870922 4.257980 1.079536 4.021823 16 17 18 19 16 H 0.000000 17 H 1.801299 0.000000 18 H 2.080803 3.722965 0.000000 19 H 3.722528 5.102219 1.799885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3464021 0.7650935 0.7483047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1544689797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 -0.000011 -0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118442049503E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290438 -0.000064565 0.000291667 2 6 0.000233564 -0.000048430 0.000246543 3 6 0.000336814 -0.000036750 0.000312770 4 6 0.000353853 -0.000052462 0.000344586 5 1 0.000024647 -0.000006374 0.000025132 6 1 0.000036944 -0.000003460 0.000034356 7 6 0.000196914 -0.000031743 0.000203550 8 6 0.000223660 -0.000024627 0.000202198 9 1 0.000033456 -0.000000868 0.000032354 10 1 0.000015988 -0.000004709 0.000018014 11 8 -0.000834023 0.000046653 -0.000819071 12 8 -0.000074182 0.000144629 0.000005762 13 16 -0.001160072 0.000108399 -0.001213925 14 6 0.000143130 -0.000025026 0.000163464 15 6 0.000141799 0.000002647 0.000114365 16 1 0.000002908 -0.000000981 0.000003391 17 1 0.000014111 0.000001133 0.000010161 18 1 0.000009491 -0.000000875 0.000011180 19 1 0.000010561 -0.000002592 0.000013501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213925 RMS 0.000303142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006808248 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 9.09611 # 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 -0.429909 -0.385934 1.866402 2 6 0 0.101744 0.790206 1.478599 3 6 0 1.139463 -1.657699 0.504443 4 6 0 0.101123 -1.646485 1.362403 5 1 0 -1.269038 -0.437633 2.560875 6 1 0 -0.375936 -2.563692 1.703947 7 6 0 1.241948 0.867917 0.548380 8 6 0 1.786824 -0.418497 0.037276 9 1 0 1.540833 -2.591807 0.108804 10 1 0 -0.283263 1.738618 1.855587 11 8 0 -1.014739 -0.723403 -1.708247 12 8 0 -2.798472 0.617256 -0.337465 13 16 0 -1.602440 0.368923 -1.040891 14 6 0 1.742635 2.063214 0.193668 15 6 0 2.819987 -0.480456 -0.819168 16 1 0 3.336371 0.388035 -1.201021 17 1 0 3.217274 -1.409298 -1.202353 18 1 0 2.577228 2.186419 -0.480811 19 1 0 1.357022 3.002303 0.560837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347721 0.000000 3 C 2.436236 2.831622 0.000000 4 C 1.457737 2.439460 1.346986 0.000000 5 H 1.090461 2.134937 3.393870 2.185177 0.000000 6 H 2.184476 3.395231 2.134494 1.088810 2.460098 7 C 2.470714 1.473571 2.528077 2.878598 3.472700 8 C 2.874137 2.525444 1.474091 2.470931 3.963232 9 H 3.440763 3.922414 1.090956 2.130237 4.306796 10 H 2.129635 1.090796 3.922335 3.442369 2.491035 11 O 3.637860 3.700477 3.226375 3.395014 4.286226 12 O 3.387258 3.426259 4.625102 4.052373 3.442722 13 S 3.224437 3.070757 3.743432 3.569288 3.705996 14 C 3.676453 2.442154 3.782273 4.221654 4.574722 15 C 4.216994 3.779307 2.441722 3.675744 5.305342 16 H 4.918635 4.219587 3.452541 4.601873 6.003614 17 H 4.875087 4.661743 2.700399 4.042849 5.935740 18 H 4.601009 3.452060 4.220799 4.921350 5.561589 19 H 4.046946 2.703957 4.665419 4.881702 4.767547 6 7 8 9 10 6 H 0.000000 7 C 3.965958 0.000000 8 C 3.472346 1.487608 0.000000 9 H 2.493848 3.500322 2.188357 0.000000 10 H 4.305979 2.189333 3.499237 5.013099 0.000000 11 O 3.929098 3.566133 3.314902 3.650145 4.392894 12 O 4.489374 4.143977 4.715735 5.415424 3.520399 13 S 4.199843 3.296259 3.642744 4.468544 3.464950 14 C 5.308252 1.343593 2.487026 4.660166 2.640379 15 C 4.573828 2.485660 1.343414 2.637266 4.659267 16 H 5.561722 2.770794 2.141254 3.717399 4.926325 17 H 4.763440 3.486070 2.136482 2.434731 5.613745 18 H 6.004823 2.140247 2.771054 4.924754 3.720442 19 H 5.940551 2.137522 3.487222 5.615353 2.442092 11 12 13 14 15 11 O 0.000000 12 O 2.618800 0.000000 13 S 1.408521 1.409599 0.000000 14 C 4.357250 4.795263 3.947693 0.000000 15 C 3.943934 5.744919 4.508710 2.942241 0.000000 16 H 4.519372 6.199562 4.941443 2.700255 1.080157 17 H 4.316980 6.406571 5.139823 4.022657 1.080469 18 H 4.782874 5.601872 4.592015 1.080114 2.699193 19 H 4.965368 4.874785 4.273013 1.079536 4.021727 16 17 18 19 16 H 0.000000 17 H 1.801275 0.000000 18 H 2.080670 3.722830 0.000000 19 H 3.722413 5.102117 1.799888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3408504 0.7592462 0.7429233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7110509348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 -0.000012 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119948259993E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276874 -0.000056258 0.000280988 2 6 0.000229190 -0.000041668 0.000243910 3 6 0.000295105 -0.000029466 0.000271841 4 6 0.000319682 -0.000044527 0.000309797 5 1 0.000024077 -0.000005597 0.000024976 6 1 0.000032851 -0.000003073 0.000030329 7 6 0.000186853 -0.000025920 0.000194520 8 6 0.000203284 -0.000018879 0.000184045 9 1 0.000028479 -0.000000948 0.000026695 10 1 0.000016702 -0.000003881 0.000019192 11 8 -0.000768873 0.000022235 -0.000737031 12 8 -0.000051868 0.000124592 -0.000001880 13 16 -0.001098443 0.000100467 -0.001150808 14 6 0.000137113 -0.000020091 0.000156950 15 6 0.000133029 0.000004871 0.000109177 16 1 0.000004038 -0.000000368 0.000004329 17 1 0.000012697 0.000001193 0.000009139 18 1 0.000008509 -0.000000584 0.000010246 19 1 0.000010700 -0.000002100 0.000013586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150808 RMS 0.000282759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007693886 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.39933 # 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 -0.422031 -0.387315 1.874414 2 6 0 0.108352 0.789011 1.485733 3 6 0 1.147412 -1.658473 0.511837 4 6 0 0.109979 -1.647671 1.370845 5 1 0 -1.260707 -0.439445 2.569333 6 1 0 -0.365451 -2.565148 1.713964 7 6 0 1.247182 0.867199 0.553930 8 6 0 1.792348 -0.418919 0.042431 9 1 0 1.549930 -2.592478 0.117171 10 1 0 -0.277368 1.737292 1.862223 11 8 0 -1.030706 -0.723218 -1.723574 12 8 0 -2.800815 0.620156 -0.336703 13 16 0 -1.613425 0.369801 -1.053505 14 6 0 1.746536 2.062728 0.198121 15 6 0 2.823798 -0.480308 -0.816131 16 1 0 3.338361 0.388505 -1.199691 17 1 0 3.221452 -1.408948 -1.199395 18 1 0 2.580131 2.186333 -0.477504 19 1 0 1.360726 3.001639 0.565538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347635 0.000000 3 C 2.436310 2.831660 0.000000 4 C 1.457777 2.439390 1.346951 0.000000 5 H 1.090417 2.134858 3.393870 2.185169 0.000000 6 H 2.184469 3.395138 2.134460 1.088819 2.460031 7 C 2.470577 1.473534 2.527992 2.878394 3.472560 8 C 2.874132 2.525482 1.474036 2.470807 3.963181 9 H 3.440825 3.922445 1.090939 2.130216 4.306778 10 H 2.129560 1.090761 3.922340 3.442305 2.491012 11 O 3.664537 3.726116 3.258215 3.425085 4.308419 12 O 3.400389 3.437010 4.636881 4.065892 3.455391 13 S 3.250439 3.096447 3.766485 3.594132 3.728839 14 C 3.676323 2.442119 3.782157 4.221453 4.574607 15 C 4.217000 3.779338 2.441689 3.675652 5.305301 16 H 4.918594 4.219581 3.452493 4.601752 6.003538 17 H 4.875141 4.661794 2.700411 4.042819 5.935739 18 H 4.600886 3.452028 4.220665 4.921142 5.561471 19 H 4.046775 2.703871 4.665301 4.881493 4.767406 6 7 8 9 10 6 H 0.000000 7 C 3.965762 0.000000 8 C 3.472236 1.487594 0.000000 9 H 2.493829 3.500254 2.188312 0.000000 10 H 4.305894 2.189279 3.499230 5.013096 0.000000 11 O 3.956253 3.592384 3.343802 3.679967 4.413566 12 O 4.503598 4.152172 4.724465 5.427338 3.528605 13 S 4.222588 3.318783 3.663665 4.489142 3.486624 14 C 5.308061 1.343594 2.486948 4.660059 2.640328 15 C 4.573757 2.485671 1.343423 2.637243 4.659244 16 H 5.561625 2.770806 2.141250 3.717373 4.926260 17 H 4.763437 3.486077 2.136498 2.434763 5.613739 18 H 6.004628 2.140263 2.770969 4.924630 3.720384 19 H 5.940344 2.137490 3.487142 5.615245 2.441990 11 12 13 14 15 11 O 0.000000 12 O 2.619418 0.000000 13 S 1.408277 1.409390 0.000000 14 C 4.378069 4.800569 3.965086 0.000000 15 C 3.967325 5.751274 4.524155 2.942148 0.000000 16 H 4.538627 6.203861 4.953978 2.700150 1.080152 17 H 4.338876 6.413205 5.153762 4.022557 1.080459 18 H 4.801700 5.606007 4.606243 1.080106 2.699077 19 H 4.983327 4.878927 4.288758 1.079536 4.021635 16 17 18 19 16 H 0.000000 17 H 1.801251 0.000000 18 H 2.080541 3.722696 0.000000 19 H 3.722304 5.102016 1.799892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3353645 0.7534702 0.7375187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2718003673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 -0.000014 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121345873194E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=9.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264529 -0.000048612 0.000271634 2 6 0.000226209 -0.000035281 0.000242771 3 6 0.000257077 -0.000022929 0.000235272 4 6 0.000288032 -0.000037105 0.000277945 5 1 0.000023606 -0.000004886 0.000024834 6 1 0.000029007 -0.000002741 0.000026631 7 6 0.000177860 -0.000020500 0.000186928 8 6 0.000184746 -0.000013576 0.000167994 9 1 0.000023924 -0.000000946 0.000021707 10 1 0.000017552 -0.000003115 0.000020456 11 8 -0.000710572 0.000000822 -0.000666119 12 8 -0.000030670 0.000107022 -0.000009396 13 16 -0.001041127 0.000090845 -0.001091402 14 6 0.000130888 -0.000015538 0.000150436 15 6 0.000124437 0.000007056 0.000104123 16 1 0.000004981 0.000000196 0.000005116 17 1 0.000011329 0.000001277 0.000008163 18 1 0.000007414 -0.000000323 0.000009320 19 1 0.000010781 -0.000001666 0.000013586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091402 RMS 0.000264464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008702801 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.70254 # 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 -0.413935 -0.388581 1.882741 2 6 0 0.115361 0.787920 1.493385 3 6 0 1.154842 -1.659105 0.518678 4 6 0 0.118521 -1.648718 1.378984 5 1 0 -1.251943 -0.441142 2.578364 6 1 0 -0.355525 -2.566440 1.723384 7 6 0 1.252541 0.866588 0.559665 8 6 0 1.797742 -0.419231 0.047484 9 1 0 1.558057 -2.592974 0.124449 10 1 0 -0.270717 1.736049 1.869790 11 8 0 -1.046587 -0.723451 -1.738475 12 8 0 -2.802924 0.622907 -0.335988 13 16 0 -1.624526 0.370594 -1.066421 14 6 0 1.750530 2.062345 0.202702 15 6 0 2.827619 -0.480076 -0.813016 16 1 0 3.340688 0.389030 -1.197897 17 1 0 3.225451 -1.408508 -1.196568 18 1 0 2.582903 2.186347 -0.474341 19 1 0 1.364713 3.001072 0.570581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347556 0.000000 3 C 2.436383 2.831697 0.000000 4 C 1.457815 2.439324 1.346921 0.000000 5 H 1.090373 2.134782 3.393870 2.185160 0.000000 6 H 2.184463 3.395051 2.134428 1.088828 2.459969 7 C 2.470449 1.473500 2.527914 2.878202 3.472427 8 C 2.874130 2.525520 1.473985 2.470691 3.963132 9 H 3.440886 3.922475 1.090922 2.130198 4.306760 10 H 2.129491 1.090727 3.922345 3.442244 2.490993 11 O 3.691286 3.752237 3.288841 3.454294 4.330931 12 O 3.413669 3.448220 4.647789 4.078756 3.468600 13 S 3.277107 3.123135 3.789076 3.618817 3.752625 14 C 3.676204 2.442089 3.782046 4.221265 4.574502 15 C 4.217007 3.779371 2.441660 3.675568 5.305262 16 H 4.918556 4.219579 3.452450 4.601640 6.003465 17 H 4.875195 4.661846 2.700424 4.042794 5.935737 18 H 4.600774 3.452000 4.220539 4.920946 5.561363 19 H 4.046615 2.703791 4.665189 4.881296 4.767276 6 7 8 9 10 6 H 0.000000 7 C 3.965577 0.000000 8 C 3.472133 1.487583 0.000000 9 H 2.493811 3.500189 2.188272 0.000000 10 H 4.305815 2.189225 3.499222 5.013090 0.000000 11 O 3.982291 3.618793 3.372300 3.708069 4.435165 12 O 4.516936 4.160334 4.732783 5.438019 3.537882 13 S 4.244943 3.341808 3.684634 4.508852 3.509786 14 C 5.307880 1.343596 2.486873 4.659953 2.640282 15 C 4.573691 2.485684 1.343431 2.637228 4.659221 16 H 5.561535 2.770819 2.141247 3.717354 4.926196 17 H 4.763436 3.486085 2.136513 2.434800 5.613731 18 H 6.004443 2.140279 2.770887 4.924507 3.720331 19 H 5.940148 2.137457 3.487064 5.615137 2.441896 11 12 13 14 15 11 O 0.000000 12 O 2.619994 0.000000 13 S 1.408050 1.409190 0.000000 14 C 4.399169 4.805842 3.982925 0.000000 15 C 3.990637 5.757356 4.539763 2.942058 0.000000 16 H 4.558292 6.208184 4.966988 2.700048 1.080147 17 H 4.360422 6.419389 5.167632 4.022457 1.080448 18 H 4.820597 5.609868 4.620603 1.080096 2.698962 19 H 5.001818 4.883312 4.305199 1.079536 4.021545 16 17 18 19 16 H 0.000000 17 H 1.801228 0.000000 18 H 2.080413 3.722561 0.000000 19 H 3.722197 5.101916 1.799896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3299370 0.7477726 0.7321105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8371554455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 -0.000015 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122647180710E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253297 -0.000041656 0.000263283 2 6 0.000223988 -0.000029324 0.000242304 3 6 0.000222410 -0.000017039 0.000202569 4 6 0.000258907 -0.000030139 0.000248995 5 1 0.000023236 -0.000004253 0.000024674 6 1 0.000025442 -0.000002422 0.000023270 7 6 0.000169635 -0.000015484 0.000180346 8 6 0.000167795 -0.000008714 0.000153725 9 1 0.000019739 -0.000000820 0.000017328 10 1 0.000018471 -0.000002471 0.000021673 11 8 -0.000658707 -0.000017675 -0.000605057 12 8 -0.000010684 0.000091703 -0.000016686 13 16 -0.000987309 0.000079796 -0.001034903 14 6 0.000124669 -0.000011353 0.000144088 15 6 0.000116232 0.000009157 0.000099341 16 1 0.000005774 0.000000690 0.000005799 17 1 0.000010030 0.000001391 0.000007261 18 1 0.000006246 -0.000000094 0.000008471 19 1 0.000010827 -0.000001293 0.000013518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034903 RMS 0.000247966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009802264 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.00575 # 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 -0.405627 -0.389721 1.891387 2 6 0 0.122782 0.786944 1.501579 3 6 0 1.161719 -1.659589 0.524945 4 6 0 0.126714 -1.649613 1.386796 5 1 0 -1.242744 -0.442712 2.587983 6 1 0 -0.346212 -2.567558 1.732166 7 6 0 1.258022 0.866092 0.565590 8 6 0 1.802988 -0.419427 0.052431 9 1 0 1.565166 -2.593294 0.130611 10 1 0 -0.263268 1.734902 1.878341 11 8 0 -1.062378 -0.724101 -1.752992 12 8 0 -2.804770 0.625517 -0.335326 13 16 0 -1.635709 0.371273 -1.079596 14 6 0 1.754598 2.062070 0.207398 15 6 0 2.831434 -0.479752 -0.809827 16 1 0 3.343346 0.389617 -1.195635 17 1 0 3.229245 -1.407970 -1.193888 18 1 0 2.585506 2.186468 -0.471355 19 1 0 1.368972 3.000609 0.575957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347482 0.000000 3 C 2.436453 2.831736 0.000000 4 C 1.457851 2.439262 1.346894 0.000000 5 H 1.090330 2.134711 3.393871 2.185149 0.000000 6 H 2.184459 3.394969 2.134396 1.088836 2.459912 7 C 2.470330 1.473468 2.527843 2.878021 3.472300 8 C 2.874130 2.525560 1.473940 2.470584 3.963086 9 H 3.440944 3.922504 1.090905 2.130183 4.306744 10 H 2.129426 1.090692 3.922351 3.442186 2.490977 11 O 3.718149 3.778901 3.318244 3.482641 4.353824 12 O 3.427075 3.459890 4.657769 4.090908 3.482352 13 S 3.304384 3.150799 3.811109 3.643242 3.777318 14 C 3.676094 2.442063 3.781942 4.221087 4.574405 15 C 4.217017 3.779406 2.441635 3.675492 5.305225 16 H 4.918524 4.219581 3.452410 4.601536 6.003396 17 H 4.875249 4.661899 2.700437 4.042774 5.935736 18 H 4.600671 3.451977 4.220419 4.920762 5.561262 19 H 4.046467 2.703715 4.665083 4.881109 4.767155 6 7 8 9 10 6 H 0.000000 7 C 3.965403 0.000000 8 C 3.472037 1.487575 0.000000 9 H 2.493794 3.500128 2.188235 0.000000 10 H 4.305742 2.189171 3.499213 5.013084 0.000000 11 O 4.007188 3.645379 3.400397 3.734412 4.457786 12 O 4.529322 4.168429 4.740643 5.447402 3.548280 13 S 4.266795 3.365287 3.705580 4.527567 3.534469 14 C 5.307709 1.343597 2.486801 4.659849 2.640241 15 C 4.573631 2.485698 1.343439 2.637218 4.659197 16 H 5.561452 2.770834 2.141243 3.717340 4.926133 17 H 4.763437 3.486093 2.136525 2.434841 5.613723 18 H 6.004269 2.140295 2.770807 4.924387 3.720282 19 H 5.939963 2.137424 3.486989 5.615031 2.441808 11 12 13 14 15 11 O 0.000000 12 O 2.620530 0.000000 13 S 1.407840 1.409001 0.000000 14 C 4.420546 4.811037 4.001166 0.000000 15 C 4.013856 5.763121 4.555478 2.941969 0.000000 16 H 4.578364 6.212496 4.980440 2.699948 1.080141 17 H 4.381587 6.425071 5.181365 4.022358 1.080438 18 H 4.839531 5.613390 4.635034 1.080087 2.698847 19 H 5.020849 4.887906 4.322310 1.079536 4.021455 16 17 18 19 16 H 0.000000 17 H 1.801206 0.000000 18 H 2.080283 3.722424 0.000000 19 H 3.722092 5.101817 1.799900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3245645 0.7421609 0.7267167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4075796586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 -0.000017 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123862839554E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.90D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242983 -0.000035412 0.000255530 2 6 0.000222001 -0.000023839 0.000241821 3 6 0.000190870 -0.000011715 0.000173354 4 6 0.000232201 -0.000023569 0.000222779 5 1 0.000022956 -0.000003706 0.000024452 6 1 0.000022169 -0.000002077 0.000020234 7 6 0.000161941 -0.000010872 0.000174430 8 6 0.000152251 -0.000004292 0.000140965 9 1 0.000015883 -0.000000532 0.000013512 10 1 0.000019405 -0.000001997 0.000022732 11 8 -0.000612761 -0.000033381 -0.000552558 12 8 0.000007990 0.000078430 -0.000023693 13 16 -0.000936161 0.000067597 -0.000980422 14 6 0.000118591 -0.000007525 0.000137989 15 6 0.000108543 0.000011139 0.000094893 16 1 0.000006428 0.000001092 0.000006400 17 1 0.000008819 0.000001541 0.000006451 18 1 0.000005040 0.000000104 0.000007741 19 1 0.000010850 -0.000000985 0.000013389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980422 RMS 0.000232960 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= -0.0000000031 Current lowest Hessian eigenvalue = 0.0000000257 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010962941 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.30896 # 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 -0.397120 -0.390726 1.900346 2 6 0 0.130617 0.786089 1.510317 3 6 0 1.168018 -1.659919 0.530627 4 6 0 0.134530 -1.650350 1.394264 5 1 0 -1.233114 -0.444143 2.598190 6 1 0 -0.337552 -2.568494 1.740284 7 6 0 1.263614 0.865716 0.571701 8 6 0 1.808071 -0.419501 0.057267 9 1 0 1.571227 -2.593435 0.135646 10 1 0 -0.255002 1.733858 1.887896 11 8 0 -1.078086 -0.725161 -1.767178 12 8 0 -2.806329 0.627996 -0.334726 13 16 0 -1.646936 0.371809 -1.092982 14 6 0 1.758725 2.061910 0.212198 15 6 0 2.835231 -0.479333 -0.806568 16 1 0 3.346331 0.390271 -1.192906 17 1 0 3.232816 -1.407333 -1.191360 18 1 0 2.587916 2.186702 -0.468563 19 1 0 1.373489 3.000257 0.581653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.436522 2.831775 0.000000 4 C 1.457884 2.439204 1.346869 0.000000 5 H 1.090287 2.134643 3.393871 2.185137 0.000000 6 H 2.184455 3.394892 2.134366 1.088843 2.459858 7 C 2.470218 1.473439 2.527777 2.877851 3.472180 8 C 2.874132 2.525600 1.473898 2.470484 3.963042 9 H 3.441001 3.922532 1.090890 2.130171 4.306729 10 H 2.129368 1.090658 3.922357 3.442132 2.490965 11 O 3.745169 3.806154 3.346439 3.510146 4.377150 12 O 3.440585 3.472006 4.666778 4.102306 3.496639 13 S 3.332193 3.179385 3.832491 3.667307 3.802865 14 C 3.675994 2.442042 3.781844 4.220920 4.574315 15 C 4.217029 3.779443 2.441613 3.675422 5.305191 16 H 4.918495 4.219586 3.452375 4.601440 6.003330 17 H 4.875303 4.661952 2.700450 4.042757 5.935736 18 H 4.600577 3.451957 4.220307 4.920589 5.561168 19 H 4.046328 2.703644 4.664983 4.880933 4.767042 6 7 8 9 10 6 H 0.000000 7 C 3.965238 0.000000 8 C 3.471947 1.487568 0.000000 9 H 2.493777 3.500071 2.188202 0.000000 10 H 4.305675 2.189117 3.499204 5.013079 0.000000 11 O 4.030950 3.672165 3.428109 3.758995 4.481496 12 O 4.540713 4.176428 4.748010 5.455443 3.559810 13 S 4.288038 3.389161 3.726435 4.545192 3.560659 14 C 5.307548 1.343599 2.486733 4.659748 2.640204 15 C 4.573577 2.485712 1.343447 2.637215 4.659173 16 H 5.561375 2.770848 2.141240 3.717330 4.926070 17 H 4.763440 3.486100 2.136534 2.434884 5.613713 18 H 6.004104 2.140311 2.770731 4.924270 3.720236 19 H 5.939788 2.137391 3.486917 5.614928 2.441725 11 12 13 14 15 11 O 0.000000 12 O 2.621026 0.000000 13 S 1.407647 1.408822 0.000000 14 C 4.442205 4.816114 4.019759 0.000000 15 C 4.036985 5.768537 4.571247 2.941881 0.000000 16 H 4.598852 6.216769 4.994301 2.699850 1.080135 17 H 4.402363 6.430215 5.194902 4.022259 1.080427 18 H 4.858489 5.616525 4.649484 1.080077 2.698732 19 H 5.040433 4.892673 4.340059 1.079537 4.021367 16 17 18 19 16 H 0.000000 17 H 1.801185 0.000000 18 H 2.080152 3.722287 0.000000 19 H 3.721988 5.101718 1.799906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3192479 0.7366422 0.7213526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9835164340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 -0.000019 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125001777140E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233321 -0.000029881 0.000247939 2 6 0.000219806 -0.000018855 0.000240763 3 6 0.000162267 -0.000006887 0.000147299 4 6 0.000207762 -0.000017348 0.000199062 5 1 0.000022742 -0.000003251 0.000024124 6 1 0.000019189 -0.000001682 0.000017506 7 6 0.000154589 -0.000006667 0.000168882 8 6 0.000137973 -0.000000315 0.000129492 9 1 0.000012337 -0.000000058 0.000010231 10 1 0.000020304 -0.000001726 0.000023549 11 8 -0.000572147 -0.000046463 -0.000507371 12 8 0.000025222 0.000067012 -0.000030382 13 16 -0.000886853 0.000054535 -0.000927060 14 6 0.000112727 -0.000004038 0.000132162 15 6 0.000101421 0.000012977 0.000090770 16 1 0.000006953 0.000001387 0.000006941 17 1 0.000007705 0.000001730 0.000005739 18 1 0.000003826 0.000000274 0.000007156 19 1 0.000010856 -0.000000742 0.000013199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927060 RMS 0.000219139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012160025 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.61217 # 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 -0.388429 -0.391590 1.909603 2 6 0 0.138853 0.785359 1.519585 3 6 0 1.173724 -1.660091 0.535722 4 6 0 0.141950 -1.650924 1.401376 5 1 0 -1.223068 -0.445430 2.608969 6 1 0 -0.329566 -2.569241 1.747729 7 6 0 1.269307 0.865464 0.577990 8 6 0 1.812983 -0.419451 0.061990 9 1 0 1.576228 -2.593393 0.139559 10 1 0 -0.245926 1.732922 1.898441 11 8 0 -1.093731 -0.726619 -1.781088 12 8 0 -2.807581 0.630358 -0.334194 13 16 0 -1.658167 0.372174 -1.106522 14 6 0 1.762899 2.061869 0.217096 15 6 0 2.839005 -0.478816 -0.803238 16 1 0 3.349640 0.390994 -1.189710 17 1 0 3.236161 -1.406593 -1.188981 18 1 0 2.590122 2.187053 -0.465970 19 1 0 1.378251 3.000021 0.587660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.436589 2.831814 0.000000 4 C 1.457915 2.439151 1.346848 0.000000 5 H 1.090245 2.134579 3.393872 2.185125 0.000000 6 H 2.184452 3.394821 2.134338 1.088851 2.459808 7 C 2.470114 1.473412 2.527717 2.877691 3.472067 8 C 2.874136 2.525640 1.473860 2.470391 3.963001 9 H 3.441056 3.922561 1.090875 2.130161 4.306715 10 H 2.129315 1.090625 3.922365 3.442082 2.490958 11 O 3.772386 3.834030 3.373475 3.536852 4.400954 12 O 3.454171 3.484537 4.674795 4.112928 3.511440 13 S 3.360443 3.208807 3.853139 3.690921 3.829185 14 C 3.675902 2.442024 3.781751 4.220761 4.574233 15 C 4.217042 3.779480 2.441595 3.675360 5.305159 16 H 4.918469 4.219592 3.452344 4.601351 6.003268 17 H 4.875356 4.662006 2.700464 4.042745 5.935737 18 H 4.600490 3.451940 4.220200 4.920426 5.561082 19 H 4.046198 2.703576 4.664888 4.880765 4.766937 6 7 8 9 10 6 H 0.000000 7 C 3.965083 0.000000 8 C 3.471863 1.487564 0.000000 9 H 2.493761 3.500017 2.188172 0.000000 10 H 4.305615 2.189064 3.499195 5.013074 0.000000 11 O 4.053610 3.699179 3.455470 3.781852 4.506334 12 O 4.551088 4.184300 4.754858 5.462124 3.572448 13 S 4.308579 3.413359 3.747129 4.561646 3.588295 14 C 5.307394 1.343601 2.486667 4.659649 2.640171 15 C 4.573528 2.485726 1.343453 2.637217 4.659147 16 H 5.561304 2.770862 2.141236 3.717326 4.926007 17 H 4.763447 3.486108 2.136543 2.434931 5.613702 18 H 6.003947 2.140328 2.770659 4.924157 3.720193 19 H 5.939620 2.137357 3.486848 5.614827 2.441647 11 12 13 14 15 11 O 0.000000 12 O 2.621483 0.000000 13 S 1.407471 1.408652 0.000000 14 C 4.464162 4.821041 4.038654 0.000000 15 C 4.060050 5.773578 4.587017 2.941796 0.000000 16 H 4.619776 6.220979 5.008534 2.699755 1.080128 17 H 4.422772 6.434800 5.208191 4.022161 1.080417 18 H 4.877478 5.619240 4.663910 1.080068 2.698620 19 H 5.060584 4.897582 4.358402 1.079537 4.021281 16 17 18 19 16 H 0.000000 17 H 1.801166 0.000000 18 H 2.080024 3.722151 0.000000 19 H 3.721887 5.101620 1.799911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139923 0.7312225 0.7160305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5653442198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 -0.000021 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126071180721E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224030 -0.000025053 0.000240104 2 6 0.000217045 -0.000014389 0.000238696 3 6 0.000136457 -0.000002498 0.000124136 4 6 0.000185398 -0.000011446 0.000177576 5 1 0.000022556 -0.000002888 0.000023644 6 1 0.000016488 -0.000001220 0.000015057 7 6 0.000147425 -0.000002865 0.000163451 8 6 0.000124859 0.000003218 0.000119108 9 1 0.000009083 0.000000609 0.000007448 10 1 0.000021123 -0.000001666 0.000024066 11 8 -0.000536243 -0.000057126 -0.000468336 12 8 0.000040851 0.000057270 -0.000036717 13 16 -0.000838585 0.000040907 -0.000873982 14 6 0.000107114 -0.000000879 0.000126591 15 6 0.000094873 0.000014653 0.000086937 16 1 0.000007349 0.000001563 0.000007424 17 1 0.000006697 0.000001954 0.000005126 18 1 0.000002636 0.000000419 0.000006723 19 1 0.000010846 -0.000000563 0.000012948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873982 RMS 0.000206211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013377018 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.91538 # 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 -0.379572 -0.392312 1.919133 2 6 0 0.147471 0.784757 1.529354 3 6 0 1.178837 -1.660102 0.540238 4 6 0 0.148963 -1.651329 1.408126 5 1 0 -1.212629 -0.446570 2.620287 6 1 0 -0.322264 -2.569796 1.754501 7 6 0 1.275090 0.865339 0.584445 8 6 0 1.817718 -0.419273 0.066599 9 1 0 1.580176 -2.593166 0.142376 10 1 0 -0.236064 1.732096 1.909934 11 8 0 -1.109347 -0.728461 -1.794787 12 8 0 -2.808514 0.632620 -0.333740 13 16 0 -1.669363 0.372345 -1.120152 14 6 0 1.767114 2.061950 0.222087 15 6 0 2.842754 -0.478199 -0.799837 16 1 0 3.353269 0.391787 -1.186053 17 1 0 3.239281 -1.405749 -1.186742 18 1 0 2.592124 2.187525 -0.463562 19 1 0 1.383248 2.999904 0.593964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.436654 2.831854 0.000000 4 C 1.457945 2.439101 1.346828 0.000000 5 H 1.090204 2.134519 3.393873 2.185112 0.000000 6 H 2.184451 3.394756 2.134310 1.088858 2.459761 7 C 2.470017 1.473387 2.527662 2.877540 3.471960 8 C 2.874142 2.525680 1.473825 2.470303 3.962962 9 H 3.441111 3.922590 1.090860 2.130153 4.306702 10 H 2.129269 1.090593 3.922374 3.442038 2.490956 11 O 3.799838 3.862555 3.399424 3.562820 4.425269 12 O 3.467806 3.497443 4.681814 4.122766 3.526722 13 S 3.389029 3.238959 3.872981 3.713995 3.856178 14 C 3.675817 2.442010 3.781662 4.220610 4.574156 15 C 4.217056 3.779515 2.441581 3.675302 5.305128 16 H 4.918444 4.219597 3.452316 4.601268 6.003207 17 H 4.875409 4.662057 2.700479 4.042736 5.935739 18 H 4.600410 3.451927 4.220099 4.920270 5.561001 19 H 4.046076 2.703512 4.664797 4.880604 4.766838 6 7 8 9 10 6 H 0.000000 7 C 3.964937 0.000000 8 C 3.471784 1.487561 0.000000 9 H 2.493747 3.499967 2.188145 0.000000 10 H 4.305562 2.189012 3.499184 5.013071 0.000000 11 O 4.075225 3.726458 3.482537 3.803059 4.532320 12 O 4.560445 4.192022 4.761173 5.467448 3.586143 13 S 4.328337 3.437805 3.767595 4.576870 3.617277 14 C 5.307247 1.343603 2.486605 4.659551 2.640143 15 C 4.573484 2.485740 1.343460 2.637225 4.659118 16 H 5.561239 2.770874 2.141232 3.717328 4.925939 17 H 4.763457 3.486115 2.136549 2.434983 5.613688 18 H 6.003796 2.140344 2.770591 4.924044 3.720154 19 H 5.939459 2.137324 3.486782 5.614726 2.441575 11 12 13 14 15 11 O 0.000000 12 O 2.621902 0.000000 13 S 1.407311 1.408493 0.000000 14 C 4.486447 4.825795 4.057801 0.000000 15 C 4.083094 5.778235 4.602741 2.941715 0.000000 16 H 4.641170 6.225112 5.023103 2.699665 1.080122 17 H 4.442860 6.438819 5.221192 4.022066 1.080407 18 H 4.896532 5.621519 4.678276 1.080058 2.698514 19 H 5.081325 4.902605 4.377293 1.079538 4.021198 16 17 18 19 16 H 0.000000 17 H 1.801147 0.000000 18 H 2.079906 3.722018 0.000000 19 H 3.721789 5.101525 1.799917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3088059 0.7259060 0.7107597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1533407647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 -0.000022 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127076586647E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214835 -0.000020897 0.000231680 2 6 0.000213438 -0.000010432 0.000235296 3 6 0.000113298 0.000001498 0.000103613 4 6 0.000164911 -0.000005850 0.000158037 5 1 0.000022368 -0.000002610 0.000022985 6 1 0.000014054 -0.000000690 0.000012863 7 6 0.000140341 0.000000526 0.000157942 8 6 0.000112813 0.000006317 0.000109642 9 1 0.000006121 0.000001458 0.000005137 10 1 0.000021821 -0.000001808 0.000024253 11 8 -0.000504462 -0.000065539 -0.000434360 12 8 0.000054740 0.000049020 -0.000042687 13 16 -0.000790644 0.000026954 -0.000820520 14 6 0.000101763 0.000001971 0.000121245 15 6 0.000088879 0.000016155 0.000083338 16 1 0.000007618 0.000001616 0.000007857 17 1 0.000005795 0.000002209 0.000004607 18 1 0.000001500 0.000000541 0.000006436 19 1 0.000010812 -0.000000442 0.000012637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820520 RMS 0.000193919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014612271 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.21859 # 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 -0.370572 -0.392889 1.928905 2 6 0 0.156444 0.784281 1.539582 3 6 0 1.183364 -1.659949 0.544189 4 6 0 0.155568 -1.651565 1.414514 5 1 0 -1.201828 -0.447564 2.632098 6 1 0 -0.315642 -2.570154 1.760609 7 6 0 1.280955 0.865343 0.591053 8 6 0 1.822277 -0.418966 0.071095 9 1 0 1.583099 -2.592750 0.144138 10 1 0 -0.225454 1.731378 1.922318 11 8 0 -1.124981 -0.730671 -1.808341 12 8 0 -2.809122 0.634802 -0.333372 13 16 0 -1.680483 0.372298 -1.133809 14 6 0 1.771368 2.062155 0.227172 15 6 0 2.846482 -0.477481 -0.796361 16 1 0 3.357215 0.392652 -1.181941 17 1 0 3.242192 -1.404800 -1.184627 18 1 0 2.593935 2.188120 -0.461319 19 1 0 1.388468 2.999907 0.600555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.436718 2.831895 0.000000 4 C 1.457973 2.439055 1.346811 0.000000 5 H 1.090164 2.134464 3.393874 2.185098 0.000000 6 H 2.184451 3.394695 2.134284 1.088865 2.459717 7 C 2.469927 1.473365 2.527611 2.877396 3.471859 8 C 2.874148 2.525719 1.473793 2.470222 3.962924 9 H 3.441164 3.922620 1.090847 2.130148 4.306691 10 H 2.129228 1.090562 3.922385 3.441998 2.490960 11 O 3.827563 3.891750 3.424385 3.588126 4.450119 12 O 3.481460 3.510681 4.687850 4.131823 3.542446 13 S 3.417834 3.269717 3.891956 3.736450 3.883728 14 C 3.675737 2.441999 3.781574 4.220463 4.574085 15 C 4.217068 3.779547 2.441570 3.675249 5.305095 16 H 4.918418 4.219597 3.452292 4.601190 6.003144 17 H 4.875460 4.662106 2.700496 4.042731 5.935740 18 H 4.600335 3.451917 4.219999 4.920118 5.560924 19 H 4.045960 2.703452 4.664708 4.880447 4.766744 6 7 8 9 10 6 H 0.000000 7 C 3.964798 0.000000 8 C 3.471710 1.487560 0.000000 9 H 2.493733 3.499918 2.188122 0.000000 10 H 4.305516 2.188961 3.499172 5.013070 0.000000 11 O 4.095868 3.754048 3.509384 3.822723 4.559457 12 O 4.568801 4.199576 4.766957 5.471445 3.600826 13 S 4.347237 3.462421 3.787773 4.590820 3.647481 14 C 5.307102 1.343605 2.486546 4.659451 2.640119 15 C 4.573446 2.485753 1.343465 2.637241 4.659084 16 H 5.561178 2.770885 2.141228 3.717337 4.925864 17 H 4.763470 3.486121 2.136554 2.435042 5.613670 18 H 6.003647 2.140360 2.770527 4.923930 3.720120 19 H 5.939301 2.137291 3.486719 5.614624 2.441508 11 12 13 14 15 11 O 0.000000 12 O 2.622285 0.000000 13 S 1.407166 1.408344 0.000000 14 C 4.509105 4.830366 4.077152 0.000000 15 C 4.106182 5.782507 4.618377 2.941639 0.000000 16 H 4.663080 6.229159 5.037970 2.699584 1.080116 17 H 4.462698 6.442283 5.233870 4.021974 1.080397 18 H 4.915704 5.623361 4.692559 1.080048 2.698418 19 H 5.102687 4.907718 4.396681 1.079540 4.021120 16 17 18 19 16 H 0.000000 17 H 1.801130 0.000000 18 H 2.079808 3.721893 0.000000 19 H 3.721699 5.101433 1.799924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036998 0.7206945 0.7055466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7476677608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000471 0.000009 0.000502 Rot= 1.000000 -0.000028 -0.000023 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128022069086E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205502 -0.000017370 0.000222414 2 6 0.000208797 -0.000006968 0.000230374 3 6 0.000092662 0.000005140 0.000085500 4 6 0.000146108 -0.000000564 0.000140186 5 1 0.000022140 -0.000002411 0.000022130 6 1 0.000011866 -0.000000096 0.000010899 7 6 0.000133264 0.000003512 0.000152211 8 6 0.000101764 0.000008990 0.000100950 9 1 0.000003451 0.000002465 0.000003261 10 1 0.000022363 -0.000002130 0.000024099 11 8 -0.000476252 -0.000071873 -0.000404457 12 8 0.000066756 0.000042083 -0.000048266 13 16 -0.000742445 0.000012903 -0.000766245 14 6 0.000096670 0.000004533 0.000116077 15 6 0.000083392 0.000017474 0.000079909 16 1 0.000007763 0.000001549 0.000008236 17 1 0.000004998 0.000002488 0.000004175 18 1 0.000000449 0.000000646 0.000006281 19 1 0.000010752 -0.000000371 0.000012265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766245 RMS 0.000182054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015870488 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.52180 # 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 -0.361453 -0.393324 1.938879 2 6 0 0.165741 0.783930 1.550223 3 6 0 1.187322 -1.659627 0.547596 4 6 0 0.161766 -1.651629 1.420538 5 1 0 -1.190701 -0.448416 2.644346 6 1 0 -0.309692 -2.570314 1.766064 7 6 0 1.286893 0.865475 0.597798 8 6 0 1.826668 -0.418528 0.075482 9 1 0 1.585034 -2.592139 0.144897 10 1 0 -0.214145 1.730766 1.935517 11 8 0 -1.140693 -0.733233 -1.821820 12 8 0 -2.809404 0.636923 -0.333102 13 16 0 -1.691487 0.372014 -1.147424 14 6 0 1.775663 2.062485 0.232355 15 6 0 2.850197 -0.476661 -0.792805 16 1 0 3.361475 0.393586 -1.177385 17 1 0 3.244910 -1.403745 -1.182619 18 1 0 2.595577 2.188841 -0.459207 19 1 0 1.393903 3.000031 0.607425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347188 0.000000 3 C 2.436780 2.831935 0.000000 4 C 1.458001 2.439012 1.346796 0.000000 5 H 1.090124 2.134413 3.393875 2.185084 0.000000 6 H 2.184452 3.394639 2.134260 1.088872 2.459676 7 C 2.469842 1.473345 2.527563 2.877260 3.471764 8 C 2.874153 2.525756 1.473764 2.470144 3.962887 9 H 3.441217 3.922649 1.090835 2.130144 4.306681 10 H 2.129194 1.090534 3.922397 3.441962 2.490971 11 O 3.855595 3.921635 3.448477 3.612857 4.475518 12 O 3.495107 3.524204 4.692930 4.140118 3.558561 13 S 3.446738 3.300950 3.910013 3.758205 3.911702 14 C 3.675662 2.441993 3.781486 4.220318 4.574018 15 C 4.217077 3.779573 2.441563 3.675200 5.305060 16 H 4.918387 4.219589 3.452272 4.601114 6.003075 17 H 4.875506 4.662149 2.700516 4.042729 5.935736 18 H 4.600264 3.451911 4.219898 4.919968 5.560852 19 H 4.045850 2.703396 4.664618 4.880292 4.766656 6 7 8 9 10 6 H 0.000000 7 C 3.964666 0.000000 8 C 3.471640 1.487560 0.000000 9 H 2.493722 3.499872 2.188102 0.000000 10 H 4.305477 2.188912 3.499159 5.013070 0.000000 11 O 4.115622 3.782009 3.536103 3.840976 4.587741 12 O 4.576181 4.206954 4.772220 5.474159 3.616420 13 S 4.365211 3.487126 3.807606 4.603464 3.678760 14 C 5.306957 1.343606 2.486490 4.659346 2.640102 15 C 4.573411 2.485764 1.343470 2.637265 4.659041 16 H 5.561121 2.770893 2.141224 3.717354 4.925776 17 H 4.763487 3.486126 2.136559 2.435111 5.613644 18 H 6.003497 2.140377 2.770467 4.923810 3.720091 19 H 5.939143 2.137258 3.486659 5.614519 2.441450 11 12 13 14 15 11 O 0.000000 12 O 2.622633 0.000000 13 S 1.407037 1.408204 0.000000 14 C 4.532197 4.834750 4.096659 0.000000 15 C 4.129395 5.786405 4.633885 2.941570 0.000000 16 H 4.685567 6.233120 5.053097 2.699517 1.080110 17 H 4.482375 6.445210 5.246196 4.021888 1.080388 18 H 4.935073 5.624782 4.706742 1.080038 2.698337 19 H 5.124711 4.912907 4.416514 1.079542 4.021047 16 17 18 19 16 H 0.000000 17 H 1.801114 0.000000 18 H 2.079741 3.721778 0.000000 19 H 3.721618 5.101346 1.799932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986870 0.7155876 0.7003955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3483757585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 -0.000024 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128910507740E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.70D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.96D-09 Max=8.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195859 -0.000014406 0.000212155 2 6 0.000203027 -0.000003978 0.000223870 3 6 0.000074418 0.000008452 0.000069579 4 6 0.000128817 0.000004396 0.000123803 5 1 0.000021833 -0.000002279 0.000021072 6 1 0.000009907 0.000000551 0.000009135 7 6 0.000126158 0.000006103 0.000146164 8 6 0.000091647 0.000011259 0.000092912 9 1 0.000001075 0.000003594 0.000001783 10 1 0.000022726 -0.000002602 0.000023612 11 8 -0.000451099 -0.000076321 -0.000377770 12 8 0.000076754 0.000036277 -0.000053392 13 16 -0.000693557 -0.000001015 -0.000711013 14 6 0.000091820 0.000006821 0.000111045 15 6 0.000078359 0.000018602 0.000076594 16 1 0.000007789 0.000001375 0.000008558 17 1 0.000004301 0.000002778 0.000003817 18 1 -0.000000493 0.000000738 0.000006237 19 1 0.000010660 -0.000000346 0.000011838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711013 RMS 0.000170463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017159147 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 11.82502 # 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 -0.352242 -0.393619 1.949014 2 6 0 0.175329 0.783701 1.561225 3 6 0 1.190735 -1.659133 0.550482 4 6 0 0.167561 -1.651518 1.426198 5 1 0 -1.179293 -0.449131 2.656963 6 1 0 -0.304399 -2.570271 1.770881 7 6 0 1.292898 0.865737 0.604668 8 6 0 1.830898 -0.417957 0.079765 9 1 0 1.586032 -2.591327 0.144711 10 1 0 -0.202190 1.730254 1.949454 11 8 0 -1.156553 -0.736135 -1.835292 12 8 0 -2.809368 0.639005 -0.332943 13 16 0 -1.702332 0.371472 -1.160932 14 6 0 1.780006 2.062941 0.237643 15 6 0 2.853909 -0.475739 -0.789163 16 1 0 3.366049 0.394591 -1.172393 17 1 0 3.247460 -1.402581 -1.180697 18 1 0 2.597077 2.189692 -0.457189 19 1 0 1.399548 3.000276 0.614567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.436840 2.831976 0.000000 4 C 1.458027 2.438972 1.346782 0.000000 5 H 1.090086 2.134366 3.393876 2.185070 0.000000 6 H 2.184453 3.394588 2.134238 1.088880 2.459637 7 C 2.469762 1.473327 2.527517 2.877129 3.471674 8 C 2.874158 2.525790 1.473738 2.470071 3.962849 9 H 3.441269 3.922678 1.090823 2.130143 4.306673 10 H 2.129167 1.090507 3.922411 3.441932 2.490987 11 O 3.883967 3.952232 3.471830 3.637103 4.501470 12 O 3.508719 3.537970 4.697095 4.147672 3.575013 13 S 3.475611 3.332520 3.927103 3.779185 3.939960 14 C 3.675589 2.441990 3.781395 4.220172 4.573955 15 C 4.217079 3.779590 2.441561 3.675153 5.305017 16 H 4.918347 4.219569 3.452256 4.601039 6.002996 17 H 4.875546 4.662183 2.700541 4.042728 5.935726 18 H 4.600194 3.451908 4.219793 4.919817 5.560782 19 H 4.045743 2.703346 4.664526 4.880136 4.766572 6 7 8 9 10 6 H 0.000000 7 C 3.964538 0.000000 8 C 3.471574 1.487561 0.000000 9 H 2.493712 3.499825 2.188085 0.000000 10 H 4.305445 2.188865 3.499142 5.013072 0.000000 11 O 4.134574 3.810408 3.562800 3.857968 4.617162 12 O 4.582620 4.214156 4.776984 5.475649 3.632842 13 S 4.382192 3.511844 3.827042 4.614783 3.710959 14 C 5.306809 1.343607 2.486437 4.659235 2.640091 15 C 4.573379 2.485774 1.343474 2.637299 4.658988 16 H 5.561066 2.770898 2.141219 3.717382 4.925673 17 H 4.763509 3.486131 2.136562 2.435193 5.613608 18 H 6.003342 2.140393 2.770412 4.923682 3.720069 19 H 5.938981 2.137225 3.486602 5.614407 2.441402 11 12 13 14 15 11 O 0.000000 12 O 2.622949 0.000000 13 S 1.406922 1.408073 0.000000 14 C 4.555794 4.838959 4.116280 0.000000 15 C 4.152830 5.789948 4.649227 2.941512 0.000000 16 H 4.708705 6.237002 5.068447 2.699468 1.080105 17 H 4.501997 6.447630 5.258146 4.021810 1.080379 18 H 4.954732 5.625809 4.720816 1.080029 2.698276 19 H 5.147449 4.918166 4.436741 1.079545 4.020983 16 17 18 19 16 H 0.000000 17 H 1.801100 0.000000 18 H 2.079718 3.721679 0.000000 19 H 3.721552 5.101265 1.799940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937819 0.7105830 0.6953091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9554264297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 -0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129743904406E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.67D-07 Max=8.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.14D-09 Max=9.48D-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 0.000185806 -0.000011947 0.000200853 2 6 0.000196114 -0.000001432 0.000215825 3 6 0.000058434 0.000011459 0.000055636 4 6 0.000112879 0.000009020 0.000108704 5 1 0.000021423 -0.000002203 0.000019825 6 1 0.000008160 0.000001236 0.000007552 7 6 0.000119017 0.000008309 0.000139771 8 6 0.000082394 0.000013146 0.000085432 9 1 -0.000001006 0.000004806 0.000000660 10 1 0.000022894 -0.000003192 0.000022817 11 8 -0.000428574 -0.000078989 -0.000353509 12 8 0.000084679 0.000031424 -0.000058021 13 16 -0.000643779 -0.000014665 -0.000654985 14 6 0.000087215 0.000008850 0.000106119 15 6 0.000073725 0.000019540 0.000073341 16 1 0.000007702 0.000001103 0.000008821 17 1 0.000003699 0.000003072 0.000003525 18 1 -0.000001311 0.000000821 0.000006276 19 1 0.000010533 -0.000000358 0.000011357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654985 RMS 0.000159060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018496938 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.12823 # 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 -0.342966 -0.393774 1.959261 2 6 0 0.185178 0.783592 1.572537 3 6 0 1.193626 -1.658462 0.552872 4 6 0 0.172958 -1.651231 1.431491 5 1 0 -1.167651 -0.449713 2.669874 6 1 0 -0.299751 -2.570022 1.775069 7 6 0 1.298968 0.866129 0.611651 8 6 0 1.834982 -0.417251 0.083950 9 1 0 1.586144 -2.590305 0.143643 10 1 0 -0.189643 1.729838 1.964046 11 8 0 -1.172638 -0.739368 -1.848821 12 8 0 -2.809025 0.641067 -0.332909 13 16 0 -1.712977 0.370656 -1.174266 14 6 0 1.784408 2.063526 0.243044 15 6 0 2.857631 -0.474713 -0.785429 16 1 0 3.370937 0.395664 -1.166973 17 1 0 3.249867 -1.401309 -1.178840 18 1 0 2.598471 2.190677 -0.455221 19 1 0 1.405403 3.000644 0.621977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347101 0.000000 3 C 2.436899 2.832015 0.000000 4 C 1.458052 2.438935 1.346769 0.000000 5 H 1.090049 2.134323 3.393877 2.185056 0.000000 6 H 2.184456 3.394540 2.134217 1.088888 2.459601 7 C 2.469688 1.473311 2.527471 2.877002 3.471590 8 C 2.874161 2.525820 1.473713 2.470000 3.962810 9 H 3.441320 3.922706 1.090812 2.130143 4.306666 10 H 2.129145 1.090482 3.922425 3.441907 2.491011 11 O 3.912707 3.983561 3.494578 3.660953 4.527973 12 O 3.522270 3.551941 4.700389 4.154511 3.591743 13 S 3.504322 3.364288 3.943180 3.799309 3.968350 14 C 3.675519 2.441991 3.781297 4.220023 4.573896 15 C 4.217072 3.779595 2.441562 3.675106 5.304964 16 H 4.918295 4.219534 3.452244 4.600964 6.002903 17 H 4.875577 4.662208 2.700571 4.042729 5.935706 18 H 4.600126 3.451909 4.219681 4.919660 5.560715 19 H 4.045640 2.703301 4.664429 4.879977 4.766493 6 7 8 9 10 6 H 0.000000 7 C 3.964414 0.000000 8 C 3.471512 1.487562 0.000000 9 H 2.493705 3.499777 2.188070 0.000000 10 H 4.305419 2.188819 3.499122 5.013075 0.000000 11 O 4.152807 3.839321 3.589589 3.873856 4.647711 12 O 4.588150 4.221191 4.781277 5.475982 3.650012 13 S 4.398111 3.536496 3.846027 4.624757 3.743918 14 C 5.306655 1.343608 2.486387 4.659113 2.640089 15 C 4.573351 2.485783 1.343478 2.637345 4.658920 16 H 5.561013 2.770901 2.141214 3.717421 4.925549 17 H 4.763534 3.486135 2.136564 2.435292 5.613558 18 H 6.003178 2.140409 2.770362 4.923539 3.720054 19 H 5.938813 2.137192 3.486548 5.614284 2.441366 11 12 13 14 15 11 O 0.000000 12 O 2.623233 0.000000 13 S 1.406821 1.407950 0.000000 14 C 4.579982 4.843009 4.135973 0.000000 15 C 4.176592 5.793162 4.664365 2.941466 0.000000 16 H 4.732578 6.240819 5.083981 2.699442 1.080100 17 H 4.521681 6.449579 5.269697 4.021741 1.080371 18 H 4.974792 5.626479 4.734774 1.080019 2.698241 19 H 5.170961 4.923496 4.457311 1.079549 4.020928 16 17 18 19 16 H 0.000000 17 H 1.801086 0.000000 18 H 2.079751 3.721599 0.000000 19 H 3.721503 5.101194 1.799948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889999 0.7056771 0.6902894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5687295689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000457 0.000046 0.000504 Rot= 1.000000 -0.000043 -0.000025 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130523710783E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.64D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175315 -0.000009921 0.000188562 2 6 0.000188115 0.000000697 0.000206380 3 6 0.000044565 0.000014175 0.000043476 4 6 0.000098170 0.000013292 0.000094743 5 1 0.000020894 -0.000002172 0.000018414 6 1 0.000006605 0.000001949 0.000006128 7 6 0.000111865 0.000010144 0.000133038 8 6 0.000073957 0.000014671 0.000078435 9 1 -0.000002797 0.000006062 -0.000000151 10 1 0.000022864 -0.000003873 0.000021747 11 8 -0.000408321 -0.000079935 -0.000330960 12 8 0.000090485 0.000027352 -0.000062069 13 16 -0.000593067 -0.000027971 -0.000598652 14 6 0.000082840 0.000010635 0.000101273 15 6 0.000069437 0.000020293 0.000070115 16 1 0.000007509 0.000000744 0.000009025 17 1 0.000003184 0.000003363 0.000003286 18 1 -0.000001992 0.000000898 0.000006377 19 1 0.000010371 -0.000000401 0.000010832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598652 RMS 0.000147818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019891530 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.43145 # 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 -0.333656 -0.393793 1.969570 2 6 0 0.195253 0.783599 1.584105 3 6 0 1.196023 -1.657608 0.554787 4 6 0 0.177960 -1.650764 1.436410 5 1 0 -1.155827 -0.450168 2.683002 6 1 0 -0.295737 -2.569562 1.778632 7 6 0 1.305102 0.866652 0.618734 8 6 0 1.838933 -0.416406 0.088044 9 1 0 1.585427 -2.589066 0.141749 10 1 0 -0.176558 1.729512 1.979212 11 8 0 -1.189032 -0.742927 -1.862468 12 8 0 -2.808389 0.643127 -0.333016 13 16 0 -1.723376 0.369549 -1.187360 14 6 0 1.788882 2.064241 0.248572 15 6 0 2.861380 -0.473581 -0.781596 16 1 0 3.376142 0.396807 -1.161134 17 1 0 3.252159 -1.399923 -1.177027 18 1 0 2.599798 2.191799 -0.453257 19 1 0 1.411470 3.001135 0.629654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.436956 2.832054 0.000000 4 C 1.458076 2.438901 1.346758 0.000000 5 H 1.090013 2.134285 3.393878 2.185042 0.000000 6 H 2.184460 3.394496 2.134198 1.088896 2.459568 7 C 2.469617 1.473297 2.527425 2.876878 3.471511 8 C 2.874160 2.525846 1.473691 2.469932 3.962769 9 H 3.441370 3.922734 1.090802 2.130145 4.306660 10 H 2.129130 1.090460 3.922441 3.441886 2.491042 11 O 3.941837 4.015644 3.516853 3.684486 4.555009 12 O 3.535733 3.566084 4.702860 4.160659 3.608686 13 S 3.532735 3.396115 3.958198 3.818496 3.996717 14 C 3.675450 2.441996 3.781191 4.219868 4.573840 15 C 4.217053 3.779586 2.441568 3.675058 5.304898 16 H 4.918228 4.219479 3.452235 4.600886 6.002791 17 H 4.875597 4.662220 2.700607 4.042731 5.935672 18 H 4.600058 3.451913 4.219558 4.919495 5.560650 19 H 4.045538 2.703262 4.664324 4.879812 4.766418 6 7 8 9 10 6 H 0.000000 7 C 3.964293 0.000000 8 C 3.471453 1.487564 0.000000 9 H 2.493700 3.499727 2.188059 0.000000 10 H 4.305400 2.188776 3.499098 5.013080 0.000000 11 O 4.170393 3.868826 3.616585 3.888797 4.679377 12 O 4.592804 4.228073 4.785134 5.475225 3.667855 13 S 4.412894 3.561006 3.864509 4.633369 3.777475 14 C 5.306491 1.343607 2.486339 4.658977 2.640097 15 C 4.573324 2.485790 1.343480 2.637404 4.658835 16 H 5.560959 2.770901 2.141208 3.717473 4.925399 17 H 4.763564 3.486137 2.136567 2.435412 5.613493 18 H 6.003000 2.140424 2.770317 4.923378 3.720049 19 H 5.938634 2.137160 3.486497 5.614149 2.441345 11 12 13 14 15 11 O 0.000000 12 O 2.623487 0.000000 13 S 1.406733 1.407836 0.000000 14 C 4.604852 4.846928 4.155700 0.000000 15 C 4.200794 5.796079 4.679262 2.941434 0.000000 16 H 4.757277 6.244588 5.099659 2.699445 1.080095 17 H 4.541548 6.451097 5.280823 4.021684 1.080363 18 H 4.995371 5.626840 4.748614 1.080009 2.698237 19 H 5.195315 4.928910 4.478175 1.079553 4.020885 16 17 18 19 16 H 0.000000 17 H 1.801073 0.000000 18 H 2.079855 3.721544 0.000000 19 H 3.721477 5.101132 1.799957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843575 0.7008656 0.6853382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1881893052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 -0.000025 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131251133268E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164430 -0.000008263 0.000175408 2 6 0.000179153 0.000002432 0.000195748 3 6 0.000032665 0.000016620 0.000032896 4 6 0.000084590 0.000017204 0.000081824 5 1 0.000020240 -0.000002177 0.000016869 6 1 0.000005227 0.000002680 0.000004845 7 6 0.000104745 0.000011617 0.000126016 8 6 0.000066284 0.000015856 0.000071875 9 1 -0.000004304 0.000007329 -0.000000692 10 1 0.000022646 -0.000004621 0.000020449 11 8 -0.000390036 -0.000079158 -0.000309487 12 8 0.000094196 0.000023905 -0.000065447 13 16 -0.000541591 -0.000040935 -0.000542741 14 6 0.000078697 0.000012187 0.000096505 15 6 0.000065447 0.000020865 0.000066887 16 1 0.000007219 0.000000310 0.000009170 17 1 0.000002748 0.000003648 0.000003092 18 1 -0.000002529 0.000000970 0.000006512 19 1 0.000010175 -0.000000469 0.000010271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542741 RMS 0.000136766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021357131 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.73467 # 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 -0.324346 -0.393676 1.979889 2 6 0 0.205525 0.783721 1.595880 3 6 0 1.197950 -1.656565 0.556247 4 6 0 0.182568 -1.650112 1.440944 5 1 0 -1.143878 -0.450499 2.696261 6 1 0 -0.292350 -2.568884 1.781567 7 6 0 1.311299 0.867309 0.625908 8 6 0 1.842766 -0.415420 0.092052 9 1 0 1.583934 -2.587598 0.139087 10 1 0 -0.162989 1.729270 1.994873 11 8 0 -1.205820 -0.746811 -1.876283 12 8 0 -2.807480 0.645200 -0.333279 13 16 0 -1.733482 0.368134 -1.200149 14 6 0 1.793447 2.065088 0.254241 15 6 0 2.865169 -0.472341 -0.777659 16 1 0 3.381669 0.398019 -1.154882 17 1 0 3.254362 -1.398422 -1.175240 18 1 0 2.601101 2.193063 -0.451249 19 1 0 1.417754 3.001751 0.637601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.437012 2.832091 0.000000 4 C 1.458100 2.438868 1.346748 0.000000 5 H 1.089978 2.134251 3.393879 2.185029 0.000000 6 H 2.184465 3.394455 2.134182 1.088905 2.459537 7 C 2.469550 1.473285 2.527378 2.876756 3.471437 8 C 2.874157 2.525866 1.473671 2.469865 3.962724 9 H 3.441421 3.922761 1.090793 2.130150 4.306657 10 H 2.129121 1.090440 3.922458 3.441870 2.491080 11 O 3.971368 4.048498 3.538781 3.707772 4.582554 12 O 3.549079 3.580369 4.704557 4.166139 3.625774 13 S 3.560711 3.427862 3.972107 3.836657 4.024898 14 C 3.675381 2.442006 3.781074 4.219705 4.573786 15 C 4.217020 3.779561 2.441579 3.675009 5.304814 16 H 4.918141 4.219401 3.452231 4.600804 6.002654 17 H 4.875603 4.662217 2.700651 4.042732 5.935621 18 H 4.599988 3.451922 4.219421 4.919318 5.560585 19 H 4.045439 2.703230 4.664209 4.879639 4.766348 6 7 8 9 10 6 H 0.000000 7 C 3.964173 0.000000 8 C 3.471397 1.487567 0.000000 9 H 2.493699 3.499673 2.188050 0.000000 10 H 4.305388 2.188736 3.499068 5.013086 0.000000 11 O 4.187391 3.899004 3.643904 3.902940 4.712146 12 O 4.596606 4.234821 4.788592 5.473448 3.686303 13 S 4.426462 3.585296 3.882434 4.640599 3.811470 14 C 5.306315 1.343606 2.486294 4.658824 2.640116 15 C 4.573298 2.485795 1.343482 2.637479 4.658730 16 H 5.560905 2.770898 2.141202 3.717541 4.925219 17 H 4.763597 3.486139 2.136568 2.435554 5.613409 18 H 6.002805 2.140439 2.770276 4.923195 3.720055 19 H 5.938442 2.137127 3.486448 5.613997 2.441341 11 12 13 14 15 11 O 0.000000 12 O 2.623713 0.000000 13 S 1.406658 1.407729 0.000000 14 C 4.630498 4.850752 4.175420 0.000000 15 C 4.225548 5.798734 4.693877 2.941420 0.000000 16 H 4.782897 6.248335 5.115438 2.699481 1.080091 17 H 4.561719 6.452226 5.291496 4.021640 1.080356 18 H 5.016595 5.626948 4.762334 1.079999 2.698269 19 H 5.220582 4.934425 4.499284 1.079559 4.020857 16 17 18 19 16 H 0.000000 17 H 1.801061 0.000000 18 H 2.080041 3.721516 0.000000 19 H 3.721475 5.101083 1.799967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798721 0.6961443 0.6804573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8137421558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000449 0.000071 0.000503 Rot= 1.000000 -0.000051 -0.000024 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131927387573E-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=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153247 -0.000006911 0.000161583 2 6 0.000169394 0.000003794 0.000184195 3 6 0.000022592 0.000018807 0.000023719 4 6 0.000072048 0.000020753 0.000069878 5 1 0.000019462 -0.000002208 0.000015232 6 1 0.000004017 0.000003424 0.000003692 7 6 0.000097710 0.000012742 0.000118776 8 6 0.000059327 0.000016719 0.000065712 9 1 -0.000005541 0.000008578 -0.000001008 10 1 0.000022252 -0.000005415 0.000018968 11 8 -0.000373448 -0.000076623 -0.000288539 12 8 0.000095880 0.000020966 -0.000068052 13 16 -0.000489694 -0.000053631 -0.000488165 14 6 0.000074792 0.000013527 0.000091820 15 6 0.000061716 0.000021266 0.000063649 16 1 0.000006837 -0.000000189 0.000009260 17 1 0.000002382 0.000003920 0.000002932 18 1 -0.000002923 0.000001041 0.000006665 19 1 0.000009951 -0.000000562 0.000009682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489694 RMS 0.000125974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022913906 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.03788 # 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 -0.315069 -0.393422 1.990161 2 6 0 0.215961 0.783957 1.607810 3 6 0 1.199433 -1.655324 0.557268 4 6 0 0.186780 -1.649270 1.445077 5 1 0 -1.131865 -0.450710 2.709564 6 1 0 -0.289589 -2.567981 1.783864 7 6 0 1.317561 0.868102 0.633163 8 6 0 1.846496 -0.414287 0.095978 9 1 0 1.581720 -2.585889 0.135706 10 1 0 -0.148989 1.729107 2.010951 11 8 0 -1.223082 -0.751021 -1.890303 12 8 0 -2.806320 0.647299 -0.333713 13 16 0 -1.743247 0.366396 -1.212570 14 6 0 1.798122 2.066071 0.260066 15 6 0 2.869014 -0.470990 -0.773612 16 1 0 3.387522 0.399299 -1.148222 17 1 0 3.256503 -1.396801 -1.173463 18 1 0 2.602427 2.194475 -0.449148 19 1 0 1.424266 3.002494 0.645823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346999 0.000000 3 C 2.437067 2.832128 0.000000 4 C 1.458123 2.438838 1.346739 0.000000 5 H 1.089944 2.134221 3.393880 2.185017 0.000000 6 H 2.184471 3.394417 2.134167 1.088914 2.459509 7 C 2.469487 1.473275 2.527329 2.876635 3.471367 8 C 2.874148 2.525880 1.473652 2.469799 3.962675 9 H 3.441471 3.922787 1.090784 2.130156 4.306655 10 H 2.129119 1.090422 3.922475 3.441858 2.491126 11 O 4.001295 4.082131 3.560470 3.730860 4.610562 12 O 3.562277 3.594769 4.705526 4.170967 3.642932 13 S 3.588106 3.459392 3.984852 3.853700 4.052726 14 C 3.675311 2.442020 3.780944 4.219530 4.573735 15 C 4.216970 3.779518 2.441595 3.674956 5.304711 16 H 4.918031 4.219297 3.452232 4.600715 6.002490 17 H 4.875593 4.662197 2.700703 4.042733 5.935550 18 H 4.599915 3.451935 4.219267 4.919127 5.560521 19 H 4.045340 2.703206 4.664081 4.879455 4.766283 6 7 8 9 10 6 H 0.000000 7 C 3.964052 0.000000 8 C 3.471343 1.487569 0.000000 9 H 2.493701 3.499614 2.188045 0.000000 10 H 4.305381 2.188698 3.499032 5.013092 0.000000 11 O 4.203838 3.929924 3.671650 3.916423 4.745998 12 O 4.599575 4.241461 4.791691 5.470718 3.705289 13 S 4.438728 3.609292 3.899747 4.646423 3.845742 14 C 5.306123 1.343604 2.486251 4.658651 2.640149 15 C 4.573273 2.485798 1.343482 2.637571 4.658601 16 H 5.560848 2.770893 2.141195 3.717626 4.925005 17 H 4.763635 3.486141 2.136570 2.435724 5.613303 18 H 6.002590 2.140454 2.770240 4.922985 3.720073 19 H 5.938234 2.137095 3.486402 5.613825 2.441356 11 12 13 14 15 11 O 0.000000 12 O 2.623912 0.000000 13 S 1.406596 1.407630 0.000000 14 C 4.657012 4.854521 4.195098 0.000000 15 C 4.250961 5.801164 4.708169 2.941425 0.000000 16 H 4.809531 6.252088 5.131278 2.699555 1.080087 17 H 4.582311 6.453010 5.301687 4.021612 1.080349 18 H 5.038590 5.626865 4.775936 1.079990 2.698343 19 H 5.246832 4.940069 4.520594 1.079566 4.020843 16 17 18 19 16 H 0.000000 17 H 1.801050 0.000000 18 H 2.080321 3.721520 0.000000 19 H 3.721504 5.101047 1.799977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755622 0.6915096 0.6756496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4454068596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 -0.000023 0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132553884952E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141907 -0.000005804 0.000147313 2 6 0.000159008 0.000004798 0.000172014 3 6 0.000014196 0.000020751 0.000015763 4 6 0.000060495 0.000023940 0.000058886 5 1 0.000018569 -0.000002254 0.000013545 6 1 0.000002960 0.000004173 0.000002652 7 6 0.000090853 0.000013536 0.000111418 8 6 0.000053039 0.000017277 0.000059917 9 1 -0.000006525 0.000009788 -0.000001141 10 1 0.000021710 -0.000006237 0.000017357 11 8 -0.000358309 -0.000072231 -0.000267613 12 8 0.000095706 0.000018409 -0.000069813 13 16 -0.000437921 -0.000066180 -0.000435926 14 6 0.000071118 0.000014657 0.000087232 15 6 0.000058210 0.000021507 0.000060400 16 1 0.000006381 -0.000000747 0.000009310 17 1 0.000002070 0.000004180 0.000002795 18 1 -0.000003178 0.000001111 0.000006806 19 1 0.000009710 -0.000000674 0.000009084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437921 RMS 0.000115544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024614085 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.34109 # 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 -0.305865 -0.393032 2.000327 2 6 0 0.226529 0.784305 1.619844 3 6 0 1.200492 -1.653877 0.557859 4 6 0 0.190589 -1.648231 1.448786 5 1 0 -1.119852 -0.450804 2.722818 6 1 0 -0.287458 -2.566843 1.785506 7 6 0 1.323891 0.869032 0.640491 8 6 0 1.850138 -0.413004 0.099826 9 1 0 1.578834 -2.583928 0.131650 10 1 0 -0.134609 1.729020 2.027374 11 8 0 -1.240892 -0.755558 -1.904548 12 8 0 -2.804931 0.649435 -0.334330 13 16 0 -1.752623 0.364320 -1.224566 14 6 0 1.802930 2.067193 0.266064 15 6 0 2.872931 -0.469526 -0.769451 16 1 0 3.393708 0.400649 -1.141160 17 1 0 3.258605 -1.395056 -1.171682 18 1 0 2.603825 2.196039 -0.446904 19 1 0 1.431018 3.003363 0.654326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.437120 2.832163 0.000000 4 C 1.458146 2.438809 1.346732 0.000000 5 H 1.089912 2.134195 3.393881 2.185005 0.000000 6 H 2.184478 3.394381 2.134155 1.088925 2.459484 7 C 2.469425 1.473267 2.527276 2.876513 3.471302 8 C 2.874135 2.525888 1.473636 2.469734 3.962621 9 H 3.441521 3.922811 1.090776 2.130164 4.306656 10 H 2.129122 1.090406 3.922494 3.441851 2.491180 11 O 4.031594 4.116533 3.582008 3.753779 4.638970 12 O 3.575289 3.609257 4.705812 4.175155 3.660078 13 S 3.614778 3.490572 3.996379 3.869528 4.080032 14 C 3.675239 2.442040 3.780798 4.219342 4.573686 15 C 4.216902 3.779453 2.441617 3.674899 5.304584 16 H 4.917896 4.219165 3.452237 4.600619 6.002293 17 H 4.875565 4.662158 2.700765 4.042731 5.935456 18 H 4.599838 3.451952 4.219093 4.918919 5.560457 19 H 4.045241 2.703190 4.663940 4.879259 4.766222 6 7 8 9 10 6 H 0.000000 7 C 3.963930 0.000000 8 C 3.471291 1.487572 0.000000 9 H 2.493707 3.499549 2.188043 0.000000 10 H 4.305381 2.188663 3.498989 5.013100 0.000000 11 O 4.219750 3.961644 3.699909 3.929364 4.780899 12 O 4.601720 4.248020 4.794470 5.467099 3.724751 13 S 4.449602 3.632920 3.916393 4.650817 3.880139 14 C 5.305913 1.343601 2.486209 4.658456 2.640195 15 C 4.573248 2.485799 1.343481 2.637682 4.658447 16 H 5.560788 2.770885 2.141187 3.717729 4.924753 17 H 4.763675 3.486141 2.136572 2.435923 5.613173 18 H 6.002351 2.140468 2.770209 4.922745 3.720104 19 H 5.938007 2.137063 3.486358 5.613632 2.441394 11 12 13 14 15 11 O 0.000000 12 O 2.624083 0.000000 13 S 1.406546 1.407537 0.000000 14 C 4.684478 4.858281 4.214701 0.000000 15 C 4.277126 5.803407 4.722096 2.941452 0.000000 16 H 4.837261 6.255877 5.147135 2.699671 1.080084 17 H 4.603426 6.453493 5.311366 4.021601 1.080343 18 H 5.061472 5.626660 4.789425 1.079980 2.698461 19 H 5.274128 4.945876 4.542065 1.079574 4.020847 16 17 18 19 16 H 0.000000 17 H 1.801039 0.000000 18 H 2.080705 3.721560 0.000000 19 H 3.721564 5.101027 1.799987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2714475 0.6869592 0.6709185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0833174653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 -0.000022 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133132342567E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130571 -0.000004877 0.000132855 2 6 0.000148224 0.000005447 0.000159499 3 6 0.000007322 0.000022470 0.000008876 4 6 0.000049881 0.000026765 0.000048807 5 1 0.000017575 -0.000002311 0.000011852 6 1 0.000002055 0.000004930 0.000001722 7 6 0.000084206 0.000014012 0.000104032 8 6 0.000047379 0.000017548 0.000054482 9 1 -0.000007272 0.000010937 -0.000001128 10 1 0.000021033 -0.000007081 0.000015660 11 8 -0.000344390 -0.000065935 -0.000246338 12 8 0.000093880 0.000016173 -0.000070688 13 16 -0.000386896 -0.000078717 -0.000386964 14 6 0.000067710 0.000015596 0.000082780 15 6 0.000054904 0.000021600 0.000057152 16 1 0.000005844 -0.000001356 0.000009314 17 1 0.000001817 0.000004425 0.000002679 18 1 -0.000003294 0.000001181 0.000006932 19 1 0.000009449 -0.000000807 0.000008475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386964 RMS 0.000105594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026539789 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.64430 # 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 -0.296774 -0.392503 2.010325 2 6 0 0.237196 0.784765 1.631931 3 6 0 1.201147 -1.652216 0.558029 4 6 0 0.193986 -1.646989 1.452047 5 1 0 -1.107911 -0.450781 2.735928 6 1 0 -0.285963 -2.565462 1.786467 7 6 0 1.330292 0.870102 0.647880 8 6 0 1.853705 -0.411565 0.103595 9 1 0 1.575325 -2.581702 0.126958 10 1 0 -0.119904 1.729001 2.044065 11 8 0 -1.259312 -0.760426 -1.919022 12 8 0 -2.803340 0.651616 -0.335142 13 16 0 -1.761566 0.361892 -1.236080 14 6 0 1.807896 2.068455 0.272253 15 6 0 2.876934 -0.467946 -0.765174 16 1 0 3.400232 0.402066 -1.133701 17 1 0 3.260692 -1.393184 -1.169887 18 1 0 2.605350 2.197759 -0.444464 19 1 0 1.438028 3.004361 0.663121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.437172 2.832198 0.000000 4 C 1.458169 2.438781 1.346725 0.000000 5 H 1.089881 2.134174 3.393883 2.184995 0.000000 6 H 2.184486 3.394348 2.134145 1.088936 2.459461 7 C 2.469366 1.473261 2.527219 2.876390 3.471240 8 C 2.874116 2.525889 1.473621 2.469668 3.962560 9 H 3.441572 3.922835 1.090768 2.130175 4.306658 10 H 2.129131 1.090393 3.922513 3.441849 2.491241 11 O 4.062217 4.151677 3.603461 3.776529 4.667694 12 O 3.588073 3.623805 4.705455 4.178707 3.677122 13 S 3.640586 3.521273 4.006635 3.884046 4.106647 14 C 3.675165 2.442065 3.780635 4.219140 4.573639 15 C 4.216812 3.779367 2.441644 3.674836 5.304432 16 H 4.917732 4.219002 3.452246 4.600514 6.002061 17 H 4.875518 4.662099 2.700837 4.042726 5.935335 18 H 4.599757 3.451974 4.218896 4.918690 5.560393 19 H 4.045143 2.703183 4.663783 4.879048 4.766167 6 7 8 9 10 6 H 0.000000 7 C 3.963806 0.000000 8 C 3.471241 1.487574 0.000000 9 H 2.493717 3.499478 2.188044 0.000000 10 H 4.305386 2.188632 3.498939 5.013109 0.000000 11 O 4.235117 3.994202 3.728748 3.941858 4.816799 12 O 4.603043 4.254525 4.796969 5.462654 3.744624 13 S 4.458991 3.656114 3.932322 4.653758 3.914510 14 C 5.305683 1.343596 2.486170 4.658236 2.640257 15 C 4.573222 2.485799 1.343479 2.637812 4.658266 16 H 5.560723 2.770874 2.141178 3.717852 4.924460 17 H 4.763720 3.486142 2.136573 2.436154 5.613017 18 H 6.002085 2.140482 2.770182 4.922471 3.720151 19 H 5.937759 2.137032 3.486317 5.613415 2.441455 11 12 13 14 15 11 O 0.000000 12 O 2.624226 0.000000 13 S 1.406508 1.407452 0.000000 14 C 4.712962 4.862084 4.234205 0.000000 15 C 4.304119 5.805503 4.735617 2.941501 0.000000 16 H 4.866155 6.259735 5.162970 2.699832 1.080081 17 H 4.625151 6.453719 5.320503 4.021608 1.080337 18 H 5.085350 5.626406 4.802814 1.079971 2.698628 19 H 5.302521 4.951883 4.563663 1.079584 4.020870 16 17 18 19 16 H 0.000000 17 H 1.801029 0.000000 18 H 2.081200 3.721637 0.000000 19 H 3.721660 5.101022 1.799998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675489 0.6824917 0.6662679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7277297412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000439 0.000110 0.000496 Rot= 1.000000 -0.000064 -0.000020 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133664818795E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119404 -0.000004079 0.000118449 2 6 0.000137204 0.000005757 0.000146932 3 6 0.000001835 0.000023974 0.000002913 4 6 0.000040191 0.000029230 0.000039659 5 1 0.000016496 -0.000002371 0.000010195 6 1 0.000001289 0.000005694 0.000000885 7 6 0.000077868 0.000014192 0.000096720 8 6 0.000042307 0.000017550 0.000049383 9 1 -0.000007807 0.000012010 -0.000001012 10 1 0.000020252 -0.000007927 0.000013926 11 8 -0.000331430 -0.000057686 -0.000224416 12 8 0.000090682 0.000014175 -0.000070668 13 16 -0.000337373 -0.000091355 -0.000342142 14 6 0.000064556 0.000016338 0.000078494 15 6 0.000051774 0.000021557 0.000053924 16 1 0.000005250 -0.000002015 0.000009292 17 1 0.000001599 0.000004658 0.000002573 18 1 -0.000003281 0.000001256 0.000007011 19 1 0.000009184 -0.000000957 0.000007882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342142 RMS 0.000096247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028848415 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.94750 # 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 -0.287840 -0.391834 2.020091 2 6 0 0.247930 0.785335 1.644020 3 6 0 1.201417 -1.650333 0.557781 4 6 0 0.196960 -1.645536 1.454829 5 1 0 -1.096113 -0.450643 2.748796 6 1 0 -0.285115 -2.563827 1.786721 7 6 0 1.336767 0.871313 0.655322 8 6 0 1.857211 -0.409967 0.107286 9 1 0 1.571238 -2.579200 0.121664 10 1 0 -0.104928 1.729047 2.060951 11 8 0 -1.278382 -0.765623 -1.933703 12 8 0 -2.801570 0.653848 -0.336153 13 16 0 -1.770038 0.359098 -1.247068 14 6 0 1.813050 2.069859 0.278654 15 6 0 2.881036 -0.466248 -0.760781 16 1 0 3.407101 0.403551 -1.125853 17 1 0 3.262785 -1.391180 -1.168071 18 1 0 2.607061 2.199638 -0.441778 19 1 0 1.445318 3.005488 0.672221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.437223 2.832231 0.000000 4 C 1.458191 2.438755 1.346718 0.000000 5 H 1.089851 2.134156 3.393884 2.184985 0.000000 6 H 2.184496 3.394316 2.134137 1.088948 2.459442 7 C 2.469308 1.473256 2.527158 2.876265 3.471182 8 C 2.874090 2.525883 1.473608 2.469602 3.962493 9 H 3.441623 3.922857 1.090761 2.130187 4.306663 10 H 2.129146 1.090381 3.922533 3.441850 2.491310 11 O 4.093090 4.187506 3.624860 3.799084 4.696620 12 O 3.600580 3.638382 4.704495 4.181623 3.693967 13 S 3.665397 3.551375 4.015574 3.897164 4.132407 14 C 3.675088 2.442095 3.780454 4.218921 4.573594 15 C 4.216701 3.779257 2.441677 3.674767 5.304253 16 H 4.917539 4.218805 3.452260 4.600399 6.001790 17 H 4.875449 4.662020 2.700919 4.042719 5.935187 18 H 4.599671 3.452000 4.218675 4.918441 5.560328 19 H 4.045044 2.703185 4.663609 4.878821 4.766117 6 7 8 9 10 6 H 0.000000 7 C 3.963679 0.000000 8 C 3.471192 1.487576 0.000000 9 H 2.493732 3.499401 2.188049 0.000000 10 H 4.305396 2.188603 3.498881 5.013118 0.000000 11 O 4.249903 4.027607 3.758201 3.953977 4.853621 12 O 4.603539 4.261003 4.799227 5.457439 3.764843 13 S 4.466807 3.678816 3.947489 4.655228 3.948714 14 C 5.305431 1.343591 2.486132 4.657989 2.640335 15 C 4.573195 2.485797 1.343476 2.637962 4.658055 16 H 5.560654 2.770860 2.141168 3.717995 4.924124 17 H 4.763768 3.486141 2.136575 2.436418 5.612832 18 H 6.001789 2.140495 2.770159 4.922162 3.720213 19 H 5.937488 2.137000 3.486278 5.613172 2.441543 11 12 13 14 15 11 O 0.000000 12 O 2.624341 0.000000 13 S 1.406482 1.407374 0.000000 14 C 4.742513 4.865983 4.253592 0.000000 15 C 4.331990 5.807490 4.748701 2.941574 0.000000 16 H 4.896258 6.263694 5.178748 2.700041 1.080079 17 H 4.647549 6.453730 5.329073 4.021634 1.080332 18 H 5.110311 5.626181 4.816126 1.079962 2.698846 19 H 5.332041 4.958133 4.585364 1.079594 4.020912 16 17 18 19 16 H 0.000000 17 H 1.801019 0.000000 18 H 2.081814 3.721754 0.000000 19 H 3.721793 5.101034 1.800010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638878 0.6781069 0.6617022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3790350700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 -0.000018 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134153681674E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108569 -0.000003358 0.000104321 2 6 0.000126148 0.000005726 0.000134561 3 6 -0.000002409 0.000025290 -0.000002247 4 6 0.000031385 0.000031344 0.000031417 5 1 0.000015350 -0.000002425 0.000008610 6 1 0.000000662 0.000006460 0.000000140 7 6 0.000071875 0.000014087 0.000089567 8 6 0.000037782 0.000017295 0.000044631 9 1 -0.000008145 0.000012995 -0.000000819 10 1 0.000019382 -0.000008767 0.000012196 11 8 -0.000319154 -0.000047537 -0.000201692 12 8 0.000086470 0.000012389 -0.000069839 13 16 -0.000290175 -0.000104159 -0.000302050 14 6 0.000061679 0.000016902 0.000074414 15 6 0.000048799 0.000021392 0.000050723 16 1 0.000004591 -0.000002715 0.000009243 17 1 0.000001421 0.000004877 0.000002478 18 1 -0.000003145 0.000001331 0.000007045 19 1 0.000008916 -0.000001127 0.000007301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319154 RMS 0.000087621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031794960 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 14.25070 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279108 -0.391024 2.029561 2 6 0 0.258693 0.786013 1.656060 3 6 0 1.201320 -1.648220 0.557116 4 6 0 0.199500 -1.643866 1.457102 5 1 0 -1.084536 -0.450389 2.761322 6 1 0 -0.284924 -2.561929 1.786234 7 6 0 1.343321 0.872666 0.662807 8 6 0 1.860668 -0.408206 0.110896 9 1 0 1.566621 -2.576410 0.115797 10 1 0 -0.089737 1.729151 2.077958 11 8 0 -1.298126 -0.771147 -1.948550 12 8 0 -2.799647 0.656138 -0.337364 13 16 0 -1.778012 0.355929 -1.257495 14 6 0 1.818422 2.071405 0.285287 15 6 0 2.885249 -0.464431 -0.756277 16 1 0 3.414315 0.405099 -1.117626 17 1 0 3.264900 -1.389043 -1.166232 18 1 0 2.609020 2.201677 -0.438787 19 1 0 1.452911 3.006740 0.681643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437273 2.832263 0.000000 4 C 1.458214 2.438730 1.346713 0.000000 5 H 1.089822 2.134141 3.393885 2.184977 0.000000 6 H 2.184506 3.394287 2.134132 1.088960 2.459426 7 C 2.469252 1.473254 2.527093 2.876137 3.471128 8 C 2.874058 2.525869 1.473596 2.469535 3.962419 9 H 3.441674 3.922879 1.090754 2.130201 4.306669 10 H 2.129166 1.090372 3.922553 3.441855 2.491387 11 O 4.124106 4.223937 3.646211 3.821385 4.725611 12 O 3.612754 3.652951 4.702967 4.183899 3.710507 13 S 3.689090 3.580774 4.023164 3.908806 4.157156 14 C 3.675007 2.442131 3.780253 4.218684 4.573550 15 C 4.216566 3.779123 2.441715 3.674692 5.304044 16 H 4.917314 4.218575 3.452279 4.600274 6.001480 17 H 4.875359 4.661918 2.701011 4.042708 5.935010 18 H 4.599578 3.452031 4.218429 4.918168 5.560261 19 H 4.044945 2.703197 4.663417 4.878577 4.766072 6 7 8 9 10 6 H 0.000000 7 C 3.963548 0.000000 8 C 3.471145 1.487578 0.000000 9 H 2.493750 3.499315 2.188057 0.000000 10 H 4.305412 2.188578 3.498815 5.013128 0.000000 11 O 4.264046 4.061840 3.788274 3.965764 4.891263 12 O 4.603200 4.267482 4.801281 5.451515 3.785333 13 S 4.472973 3.700985 3.961866 4.655224 3.982619 14 C 5.305157 1.343584 2.486095 4.657715 2.640431 15 C 4.573167 2.485793 1.343471 2.638134 4.657813 16 H 5.560579 2.770844 2.141157 3.718159 4.923744 17 H 4.763819 3.486141 2.136577 2.436717 5.612619 18 H 6.001464 2.140508 2.770139 4.921816 3.720292 19 H 5.937194 2.136970 3.486241 5.612903 2.441658 11 12 13 14 15 11 O 0.000000 12 O 2.624429 0.000000 13 S 1.406466 1.407304 0.000000 14 C 4.773154 4.870034 4.272864 0.000000 15 C 4.360758 5.809406 4.761324 2.941672 0.000000 16 H 4.927585 6.267787 5.194443 2.700299 1.080077 17 H 4.670655 6.453566 5.337060 4.021679 1.080327 18 H 5.136424 5.626069 4.829401 1.079953 2.699117 19 H 5.362700 4.964671 4.607160 1.079606 4.020974 16 17 18 19 16 H 0.000000 17 H 1.801009 0.000000 18 H 2.082550 3.721911 0.000000 19 H 3.721963 5.101064 1.800022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604863 0.6738054 0.6572255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0377298055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_ircPM6.chk" B after Tr= 0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 -0.000015 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134601527575E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.36D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098199 -0.000002660 0.000090669 2 6 0.000115186 0.000005361 0.000122588 3 6 -0.000005537 0.000026428 -0.000006708 4 6 0.000023458 0.000033106 0.000024082 5 1 0.000014155 -0.000002465 0.000007129 6 1 0.000000169 0.000007230 -0.000000523 7 6 0.000066288 0.000013727 0.000082645 8 6 0.000033757 0.000016808 0.000040203 9 1 -0.000008308 0.000013878 -0.000000581 10 1 0.000018444 -0.000009585 0.000010509 11 8 -0.000307239 -0.000035720 -0.000178173 12 8 0.000081606 0.000010759 -0.000068328 13 16 -0.000246124 -0.000116989 -0.000266987 14 6 0.000059068 0.000017281 0.000070571 15 6 0.000045961 0.000021115 0.000047574 16 1 0.000003886 -0.000003450 0.000009179 17 1 0.000001269 0.000005084 0.000002384 18 1 -0.000002890 0.000001410 0.000007021 19 1 0.000008650 -0.000001317 0.000006747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307239 RMS 0.000079812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035684022 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 14.55389 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55389 2 -0.01986 -14.25070 3 -0.01981 -13.94750 4 -0.01975 -13.64430 5 -0.01970 -13.34109 6 -0.01963 -13.03788 7 -0.01957 -12.73467 8 -0.01949 -12.43145 9 -0.01942 -12.12823 10 -0.01933 -11.82502 11 -0.01924 -11.52180 12 -0.01915 -11.21859 13 -0.01905 -10.91538 14 -0.01894 -10.61217 15 -0.01883 -10.30896 16 -0.01871 -10.00575 17 -0.01858 -9.70254 18 -0.01844 -9.39933 19 -0.01828 -9.09611 20 -0.01812 -8.79290 21 -0.01795 -8.48967 22 -0.01775 -8.18645 23 -0.01754 -7.88323 24 -0.01732 -7.58000 25 -0.01707 -7.27678 26 -0.01680 -6.97356 27 -0.01650 -6.67034 28 -0.01618 -6.36713 29 -0.01582 -6.06393 30 -0.01543 -5.76073 31 -0.01501 -5.45753 32 -0.01455 -5.15433 33 -0.01404 -4.85113 34 -0.01349 -4.54793 35 -0.01288 -4.24471 36 -0.01222 -3.94150 37 -0.01150 -3.63827 38 -0.01070 -3.33504 39 -0.00984 -3.03181 40 -0.00891 -2.72858 41 -0.00791 -2.42535 42 -0.00683 -2.12213 43 -0.00569 -1.81892 44 -0.00450 -1.51572 45 -0.00330 -1.21254 46 -0.00213 -0.90937 47 -0.00109 -0.60623 48 -0.00031 -0.30311 49 0.00000 0.00000 50 -0.00040 0.30318 51 -0.00176 0.60634 52 -0.00422 0.90953 53 -0.00772 1.21273 54 -0.01203 1.51594 55 -0.01679 1.81912 56 -0.02157 2.12224 57 -0.02597 2.42519 58 -0.02970 2.72776 59 -0.03266 3.02987 60 -0.03490 3.33189 61 -0.03654 3.63363 62 -0.03770 3.93482 63 -0.03853 4.23644 64 -0.03914 4.53851 65 -0.03958 4.84038 66 -0.03989 5.14207 67 -0.04012 5.44395 68 -0.04028 5.74626 69 -0.04040 6.04896 70 -0.04048 6.35158 71 -0.04052 6.65040 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279108 -0.391024 2.029561 2 6 0 0.258693 0.786013 1.656060 3 6 0 1.201320 -1.648220 0.557116 4 6 0 0.199500 -1.643866 1.457102 5 1 0 -1.084536 -0.450389 2.761322 6 1 0 -0.284924 -2.561929 1.786234 7 6 0 1.343321 0.872666 0.662807 8 6 0 1.860668 -0.408206 0.110896 9 1 0 1.566621 -2.576410 0.115797 10 1 0 -0.089737 1.729151 2.077958 11 8 0 -1.298126 -0.771147 -1.948550 12 8 0 -2.799647 0.656138 -0.337364 13 16 0 -1.778012 0.355929 -1.257495 14 6 0 1.818422 2.071405 0.285287 15 6 0 2.885249 -0.464431 -0.756277 16 1 0 3.414315 0.405099 -1.117626 17 1 0 3.264900 -1.389043 -1.166232 18 1 0 2.609020 2.201677 -0.438787 19 1 0 1.452911 3.006740 0.681643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437273 2.832263 0.000000 4 C 1.458214 2.438730 1.346713 0.000000 5 H 1.089822 2.134141 3.393885 2.184977 0.000000 6 H 2.184506 3.394287 2.134132 1.088960 2.459426 7 C 2.469252 1.473254 2.527093 2.876137 3.471128 8 C 2.874058 2.525869 1.473596 2.469535 3.962419 9 H 3.441674 3.922879 1.090754 2.130201 4.306669 10 H 2.129166 1.090372 3.922553 3.441855 2.491387 11 O 4.124106 4.223937 3.646211 3.821385 4.725611 12 O 3.612754 3.652951 4.702967 4.183899 3.710507 13 S 3.689090 3.580774 4.023164 3.908806 4.157156 14 C 3.675007 2.442131 3.780253 4.218684 4.573550 15 C 4.216566 3.779123 2.441715 3.674692 5.304044 16 H 4.917314 4.218575 3.452279 4.600274 6.001480 17 H 4.875359 4.661918 2.701011 4.042708 5.935010 18 H 4.599578 3.452031 4.218429 4.918168 5.560261 19 H 4.044945 2.703197 4.663417 4.878577 4.766072 6 7 8 9 10 6 H 0.000000 7 C 3.963548 0.000000 8 C 3.471145 1.487578 0.000000 9 H 2.493750 3.499315 2.188057 0.000000 10 H 4.305412 2.188578 3.498815 5.013128 0.000000 11 O 4.264046 4.061840 3.788274 3.965764 4.891263 12 O 4.603200 4.267482 4.801281 5.451515 3.785333 13 S 4.472973 3.700985 3.961866 4.655224 3.982619 14 C 5.305157 1.343584 2.486095 4.657715 2.640431 15 C 4.573167 2.485793 1.343471 2.638134 4.657813 16 H 5.560579 2.770844 2.141157 3.718159 4.923744 17 H 4.763819 3.486141 2.136577 2.436717 5.612619 18 H 6.001464 2.140508 2.770139 4.921816 3.720292 19 H 5.937194 2.136970 3.486241 5.612903 2.441658 11 12 13 14 15 11 O 0.000000 12 O 2.624429 0.000000 13 S 1.406466 1.407304 0.000000 14 C 4.773154 4.870034 4.272864 0.000000 15 C 4.360758 5.809406 4.761324 2.941672 0.000000 16 H 4.927585 6.267787 5.194443 2.700299 1.080077 17 H 4.670655 6.453566 5.337060 4.021679 1.080327 18 H 5.136424 5.626069 4.829401 1.079953 2.699117 19 H 5.362700 4.964671 4.607160 1.079606 4.020974 16 17 18 19 16 H 0.000000 17 H 1.801009 0.000000 18 H 2.082550 3.721911 0.000000 19 H 3.721963 5.101064 1.800022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604863 0.6738054 0.6572255 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59248 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122166 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195173 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150286 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157372 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849237 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848653 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.939047 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.954155 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846344 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844237 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.568623 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576791 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.855458 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.374989 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.349391 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843012 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841785 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840901 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.842380 Mulliken charges: 1 1 C -0.122166 2 C -0.195173 3 C -0.150286 4 C -0.157372 5 H 0.150763 6 H 0.151347 7 C 0.060953 8 C 0.045845 9 H 0.153656 10 H 0.155763 11 O -0.568623 12 O -0.576791 13 S 1.144542 14 C -0.374989 15 C -0.349391 16 H 0.156988 17 H 0.158215 18 H 0.159099 19 H 0.157620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028598 2 C -0.039410 3 C 0.003369 4 C -0.006024 7 C 0.060953 8 C 0.045845 11 O -0.568623 12 O -0.576791 13 S 1.144542 14 C -0.058270 15 C -0.034189 APT charges: 1 1 C -0.122166 2 C -0.195173 3 C -0.150286 4 C -0.157372 5 H 0.150763 6 H 0.151347 7 C 0.060953 8 C 0.045845 9 H 0.153656 10 H 0.155763 11 O -0.568623 12 O -0.576791 13 S 1.144542 14 C -0.374989 15 C -0.349391 16 H 0.156988 17 H 0.158215 18 H 0.159099 19 H 0.157620 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028598 2 C -0.039410 3 C 0.003369 4 C -0.006024 7 C 0.060953 8 C 0.045845 11 O -0.568623 12 O -0.576791 13 S 1.144542 14 C -0.058270 15 C -0.034189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0530 Y= 0.8431 Z= -0.3457 Tot= 1.3925 N-N= 3.270377298055D+02 E-N=-5.827074769140D+02 KE=-3.416342785036D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.891 -4.318 93.091 -49.896 11.134 61.108 This type of calculation cannot be archived. STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 3 minutes 29.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:46:08 2018.